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Sample records for point-defect migration energy

  1. Formation Energies of Native Point Defects in Strained-Layer Superlattices (Postprint)

    DTIC Science & Technology

    2017-06-05

    AFRL-RX-WP-JA-2017-0217 FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED-LAYER SUPERLATTICES (POSTPRINT) Zhi-Gang Yu...2016 Interim 11 September 2013 – 5 November 2016 4. TITLE AND SUBTITLE FORMATION ENERGIES OF NATIVE POINT DEFECTS IN STRAINED-LAYER SUPERLATTICES...native point defect (NPD) formation energies and absence of mid-gap levels. In this Letter we use first-principles calculations to study the formation

  2. New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

    NASA Astrophysics Data System (ADS)

    Ramprasad, R.; Zhu, H.; Rinke, Patrick; Scheffler, Matthias

    2012-02-01

    We propose a powerful scheme to accurately determine the formation energy and thermodynamic charge transition levels of point defects in nonmetals. Previously unknown correlations between defect properties and the valence-band width of the defect-free host material are identified allowing for a determination of the former via an accurate knowledge of the latter. These correlations are identified through a series of hybrid density-functional theory computations and an unbiased exploration of the parameter space that defines the Hyde-Scuseria-Ernzerhof family of hybrid functionals. The applicability of this paradigm is demonstrated for point defects in Si, Ge, ZnO, and ZrO2.

  3. New perspective on formation energies and energy levels of point defects in non-metals

    NASA Astrophysics Data System (ADS)

    Zhu, Hong; Rinke, Patrick; Scheffler, Matthias; Ramprasad, Rampi

    2012-02-01

    We propose a powerful scheme to accurately determine the formation energy and thermodynamic charge transition levels of point defects in non-metals. Previously unknown correlations between defect properties and the valence-band width of the defect-free host material are identified allowing for a determination of the former via an accurate knowledge of the latter. These correlations are identified through a series of hybrid density functional theory computations and an unbiased exploration of the parameter space that defines the Hyde-Scuseria-Ernzerhof family of hybrid-functionals. The applicability of this paradigm is demonstrated for point defects in several insulators, including Si, Ge, ZrO2 and ZnO

  4. Formation and migration of charged native point defects in MgH2 : First-principles calculations

    NASA Astrophysics Data System (ADS)

    Park, Min Sik; Janotti, Anderson; van de Walle, Chris G.

    2009-08-01

    Using first-principles calculations we have investigated the possible native point defects in bulk MgH2 . Due to the interest in this material for hydrogen storage, we have paid particular attention to hydrogen-related defects that are likely to be involved in the absorption and release kinetics of hydrogen. We have considered neutral and charged defects and calculated formation energies as a function of Fermi-level position and hydrogen chemical potential. In the absence of impurities, we find that under extreme H-poor conditions the lowest-energy defects are positively and negatively charged hydrogen vacancies ( VH+ and VH- ). Under extreme H-rich conditions, the lowest-energy defects are VH+ , negatively charged hydrogen interstitials (Hi-) , and negatively charged Mg vacancies VMg2- . The defects are characterized by unusually large local structural rearrangements. The hydrogen-related defects are also highly mobile, with a lowest migration barrier of less than 0.10 eV for Hi- and H2i , and a highest barrier of 0.63 eV for VH- . By combining the calculated formation energies with migration barriers, we find that the lowest activation energy for self-diffusion is about 1.48 eV under H-poor conditions. The consequences of these results for the hydrogenation and dehydrogenation kinetics are discussed.

  5. Migration of point defects and a defect pair in zinc oxide using the dimer method

    SciTech Connect

    Chen, Dong; Gao, Fei; Dong, Mingdong; Liu, Bo

    2012-09-24

    The migration mechanism and the minimum energy path of vacancies, interstitials and an interstitial-vacancy pair in zinc oxide have been studied by the dimer method. The in-plane and out-of-plane migrations of zinc and oxygen vacancies are found to be anisotropic. The kick-out mechanism is energetically preferred to zinc and oxygen interstitials that can easily migrate through the ZnO crystal lattice. In addition, the migration process of an interstitial-vacancy pair as a complex of an octahedral oxygen interstitial and a zinc vacancy is dominated by an oxygen interstitial/zinc vacancy successive migration. The energy barriers indicate that the existence of oxygen interstitial in the defect pair can promote the mobility of zinc vacancy, whereas the migration of oxygen interstitial is slowed down due to the presence of zinc vacancy. In the end, we show a possible migration path of the interstitial-vacancy pair that can be dissociated through a set of displacement movements.

  6. Migration mechanisms and diffusion barriers of carbon and native point defects in GaN

    NASA Astrophysics Data System (ADS)

    Kyrtsos, Alexandros; Matsubara, Masahiko; Bellotti, Enrico

    2016-06-01

    Carbon related defects are readily incorporated in GaN due to its abundance during growth both with MBE and MOCVD techniques. Employing first-principles calculations, we compute the migration barriers of carbon interstitials and we discuss possible relevant mechanisms of diffusion in the wurtzite GaN crystal. In addition, we calculate the migration barriers for the diffusion of the native defects of the crystal, i.e., gallium and nitrogen interstitials and vacancies. The minimum energy path and the migration barriers of these defects are obtained using the nudged elastic band method with the climbing image modification. In addition, the dimer method is used to independently determine the results. The results yield a quantitative description of carbon diffusion in GaN allowing for the determination of the most preferable migration paths.

  7. Electron and chemical reservoir corrections for point-defect formation energies

    NASA Astrophysics Data System (ADS)

    Freysoldt, Christoph; Lange, Björn; Neugebauer, Jörg; Yan, Qimin; Lyons, John L.; Janotti, Anderson; Van de Walle, Chris G.

    2016-04-01

    Point-defect formation energies calculated within the framework of density functional theory often depend on the choice of the exchange and correlation (xc) functional. We show that variations between the local density approximation (LDA), generalized gradient approximation (GGA), and hybrid functionals mainly arise from differences in the position of the bulk valence-band maximum, as well as in the reference energies for the chemical potential obtained with distinct xc functionals. We demonstrate for point defects relevant for p -type GaN that these differences can be accounted for by corrections, reducing the maximum disagreement between the different functionals from more than 2 eV to below 0.2 eV. Our correction scheme should be useful for performing high-throughput calculations in cases where full hybrid functional calculations are prohibitively expensive.

  8. Structure and energy of point defects in TiC: An ab initio study

    NASA Astrophysics Data System (ADS)

    Sun, Weiwei; Ehteshami, Hossein; Korzhavyi, Pavel A.

    2015-04-01

    We employ first-principles calculations to study the atomic and electronic structure of various point defects such as vacancies, interstitials, and antisites in the stoichiometric as well as slightly off-stoichiometric Ti1 -cCc (including both C-poor and C-rich compositions, 0.49 ≤c ≤0.51 ). The atomic structure analysis has revealed that both interstitial and antisite defects can exist in split conformations involving dumbbells. To characterize the electronic structure changes caused by a defect, we introduce differential density of states (dDOS) defined as a local perturbation of the density of states (DOS) on the defect site and its surrounding relative to the perfect TiC. This definition allows us to identify the DOS peaks characteristic of the studied defects in several conformations. So far, characteristic defect states have been discussed only in connection with carbon vacancies. Here, in particular, we have identified dDOS peaks of carbon interstitials and dumbbells, which can be used for experimental detection of such defects in TiC. The formation energies of point defects in TiC are derived in the framework of a grand-canonical formalism. Among the considered defects, carbon vacancies and interstitials are shown to have, respectively, the lowest and the second-lowest formation energies. Their formation energetics are consistent with the thermodynamic data on the phase stability of nonstoichiometric TiC. A cluster type of point defect is found to be next in energy, a titanium [100] dumbbell terminated by two carbon vacancies.

  9. Formation, migration, and clustering of point defects in CuInSe2 from first principles

    NASA Astrophysics Data System (ADS)

    Oikkonen, L. E.; Ganchenkova, M. G.; Seitsonen, A. P.; Nieminen, R. M.

    2014-08-01

    The electronic properties of high-efficiency CuInSe2 (CIS)-based solar cells are affected by the microstructural features of the absorber layer, such as point defect types and their distribution. Recently, there has been controversy over whether some of the typical point defects in CIS—VCu, VSe, InCu, CuIn—can form stable complexes in the material. In this work, we demonstrate that the presence of defect complexes during device operational time can be justified by taking into account the thermodynamic and kinetic driving forces acting behind defect microstructure formation. Our conclusions are backed up by thorough state-of-the-art calculations of defect interaction potentials as well as the activation barriers surrounding the complexes. Defect complexes such as InCu-2VCu, InCu-CuIn, and VSe-VCu are shown to be stable against thermal dissociation at device operating temperatures, but can anneal out within tens of minutes at temperatures higher than 150-200 °C (VCu-related complexes) or 400 °C (antisite pair). Our results suggest that the presence of these complexes can be controlled via growth temperatures, which provides a mechanism for tuning the electronic activity of defects and the device altogether.

  10. Formation energy of point defects in free surfaces and grain boundaries in MgO

    SciTech Connect

    Wolf, D.

    1982-01-01

    The computer code developed in recent years at Argonne National Laboratory for the investigation of the energy and structure of interfaces in ionic crystals has been extended to permit the consideration of neutral intrinsic point defects in such interfaces. As examples, bound Schottky pairs as well as substitutional Fe/sup 2 +/ and Ca/sup 2 +/ impurities are considered in the (100) surface and surface region. The role of isovalent impurities in the free (110) surface region and in a coincident-site twist boundary are also investigated. Results are compared and found in agreement with results obtained by means of the HADES program.

  11. Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials

    NASA Astrophysics Data System (ADS)

    Komsa, Hannu-Pekka; Berseneva, Natalia; Krasheninnikov, Arkady V.; Nieminen, Risto M.

    2014-07-01

    Impurities and defects frequently govern materials properties, with the most prominent example being the doping of bulk semiconductors where a minute amount of foreign atoms can be responsible for the operation of the electronic devices. Several computational schemes based on a supercell approach have been developed to get insights into types and equilibrium concentrations of point defects, which successfully work in bulk materials. Here, we show that many of these schemes cannot directly be applied to two-dimensional (2D) systems, as formation energies of charged point defects are dominated by large spurious electrostatic interactions between defects in inhomogeneous environments. We suggest two approaches that solve this problem and give accurate formation energies of charged defects in 2D systems in the dilute limit. Our methods, which are applicable to all kinds of charged defects in any 2D system, are benchmarked for impurities in technologically important h-BN and MoS2 2D materials, and they are found to perform equally well for substitutional and adatom impurities.

  12. Point Defects in Semiconductors: Microscopic Identification, Metastable Properties, Defect Migration, and Diffusion

    DTIC Science & Technology

    1989-03-31

    ENTHALPY OF RECOMBINATION-ENHANCED ... 9917 mate of the relevant value of AH. by only as much as of the assumption that it is the high-T- kinectic - energy 2...6b. OFFICE SYMBOL 7a. NAME OF MONITORI1NG ORGANIZATION Orerlon State University Iopwba Electrical & Comp uter En r.D C. .&OORESS icily. Staff and ZIP...Professor James A. Van Vechten and Assistant Professor John F. Wager ," fN . Department of Electrical & Computer Engineering Oregon State University

  13. Experimental study of point-defect creation in high-energy heavy-ion tracks

    NASA Astrophysics Data System (ADS)

    Perez, A.; Balanzat, E.; Dural, J.

    1990-03-01

    Thin platelets of LiF crystals have been bombarded on the side with Ne (40 MeV/amu), Ar (60 MeV/amu), Kr (42 MeV/amu), and Xe (27 MeV/amu) ions at room temperature in the dose range from 108 to 1013 ions cm-2. Taking into account the large penetration depths of these high-energy ions (~=1.4, 1.8, 0.6, and 0.2 mm for Ne, Ar, Kr, and Xe, respectively), it was possible to measure the depth distribution profiles of primary point defects (F centers) and aggregated defects (F2 centers) using a microspectrophotometric technique. These defects are localized in tracks surrounding the ion trajectories in which the energy is deposited by the δ rays emitted. Concerning the creation of primary defects, it has been shown that each individual track is saturated with F centers (~=4×1018 F centers/cm3). From the evolution of the F center depth profiles as a function of the ion doses, using a model of saturated tracks, it has been possible to determine the radii of the tracks all along the ion trajectories. These radii, which are of the order of 7.5, 8, 14, and 32 nm at the entrance in the crystals for Ne, Ar, Kr, and Xe, respectively, increase continuously up to the values of 12, 16, 20, and 44 nm during the slowing down of the ions up to the end of the trajectories. In the wide range of energy deposition into electronic processes studied (from 0.2 to 20 MeV μm-1), a continuous behavior of the primary-defect creation is observed. This seems to indicate that the same excitonic mechanism is responsible of the primary-Frenkel-pair creation in the volume of the track irradiated by the secondary electrons and other mechanisms such as Coulomb explosion or melting, which could take place in the tracks above a certain dissipated-energy threshold, must be ruled out. Finally, the specificity of damaging with ions compared with other irradiation modes (electrons or electromagnetic radiation) is mainly observed with aggregated defects. Due to the high energy density dissipated in the tracks

  14. Electronic and mechanical properties, phase stability, and formation energies of point defects of niobium boronitride Nb2BN

    NASA Astrophysics Data System (ADS)

    Suetin, D. V.; Shein, I. R.

    2017-08-01

    The electronic structure, Fermi surface, Sommerfeld and Pauli paramagnetic susceptibility coefficients, cohesive energies, phase and point defect formation energies, elastic constants, bulk, shear, and Young moduli, Poisson ratios, and Vickers microhardness of niobium boronitride Nb2BN are determined by the ab initio FLAPW-GGA full-potential method. The obtained values are discussed in comparison with similar data for Mo2BC and other related binary carbides, nitrides, and borides of transition metals, and with available experimental data.

  15. Influence of grain boundary character on point defect formation energies in BCC Fe

    SciTech Connect

    Tschopp, Mark A.; Horstemeyer, Mark; Gao, Fei; Sun, Xin; Khaleel, Mohammad A.

    2012-03-01

    The objective of this research is to understand how grain boundary character influences formation of vacancies and interstitials to grain boundaries in BCC Fe. In this study, molecular statics simulations were used to obtain a large number of minimum energy grain boundary structures in the <100> and <110> symmetric tilt grain boundary system. Then, simulations were used to calculate the formation energies associated with vacancies and self-interstitial atoms at atomic positions within 20 Angstroms of the boundary. As a first analysis, the vacancy formation energies are examined here. The simulation results show how the vacancy formation energies are influenced by grain boundary structure. Low angle boundaries are found to be an effective sink for vacancies along planes adjacent to grain boundary dislocations, while high angle low sigma grain boundaries are less effective sinks for vacancies. The grain boundary sink strength is postulated to depend upon the minimum vacancy formation energy and the influence of grain boundary character on this is shown. Interestingly, low sigma boundaries in the <100> symmetric tilt grain boundary system have higher minimum vacancy formation energies, while this quantity does not seem to be influenced by misorientation angle or grain boundary energy. The significance of this research is that atomistic simulations of this kind may ultimately help inform damage evolution via grain boundaries in multiscale models for irradiated materials as well as its implications for grain boundary engineering.

  16. Density functional theory study of dopant effect on formation energy of intrinsic point defects in germanium crystals

    NASA Astrophysics Data System (ADS)

    Yamaoka, S.; Kobayashi, K.; Sueoka, K.; Vanhellemont, J.

    2017-09-01

    During the last decade the use of single crystal germanium (Ge) layers and structures in combination with silicon (Si) substrates has led to a revival of defect research on Ge. Ge is used because of the much higher carrier mobility compared to Si, allowing to design devices operating at much higher frequencies. A major issue for the use of Ge single crystal wafers is the fact that all Czochralski-grown Ge (CZ-Ge) crystals are vacancy-rich and contain vacancy clusters that are much larger than the ones in Si. In contrast to Si, control of intrinsic point defect concentrations has not yet been realized at the same level in Ge crystals due to the lack of experimental data especially on dopant effects. In this study, we have evaluated with density functional theory (DFT) calculations the dopant effect on the formation energy (Ef) of the uncharged vacancy (V) and self-interstitial (I) in Ge and compared the results with those for Si. The dependence of the total thermal equilibrium concentrations of point defects (sum of free V or I and V or I paired with dopant atoms) at melting temperature on the type and concentration of various dopants is obtained. It was found that (1) Ge crystals will be more V-rich by Tl, In, Sb, Sn, As and P doping, (2) Ge crystals will be more I-rich by Ga, C and B doping, (3) Si doping has negligible impact. The dopant impact on Ef of V and I in Ge has a narrower range and is smaller than that in Si. The obtained results are useful to control grown-in V and I concentrations, and will perhaps also allow to develop defect-free ;perfect; Ge crystals.

  17. Formation energy and lattice relaxation for point defects in Li and Al

    NASA Astrophysics Data System (ADS)

    Benedek, R.; Yang, L. H.; Woodward, C.; Min, B. I.

    1992-02-01

    Calculations were performed for both a vacancy and an Al solute atom in bcc Li and for a vacancy in fcc Al. The purpose of this work was (i) to test optimization algorithms that allow a unified determination of ground-state electronic structure and lattice relaxation, and (ii) to compare calculated properties with experiment and with previous pair-potential simulations. 16- and 54-site supercells were employed in the Li-host calculations and a 32-site supercell was employed for the Al vacancy. The self-consistent Kohn-Sham orbitals, expanded in a plane-wave basis, were obtained using the modified steepest-descents algorithm of Williams and Soler and the band-by-band iteration method of Teter, Payne, and Allan. Electron-ion interactions were represented by generalized norm-conserving psuedopotentials cast in separable form. The relative performance of the two optimization algorithms is discussed. The equilibrium lattice relaxation was calculated by the Newton-Raphson method, with the Hessian matrix determined from numerical derivatives of the Hellman-Feynman forces. Calculated vacancy-formation energies are in excellent agreement with experiment.

  18. Unraveling energy conversion modeling in the intrinsic persistent upconverted luminescence of solids: a study of native point defects in antiferromagnetic Er2O3.

    PubMed

    Huang, Bolong

    2016-05-11

    We investigated the mechanism of the intrinsic persistent luminescence of Er2O3 in the A-type lattice based on first-principles calculations. We found that the native point defects were engaged in mutual subtle interactions in the form of chemical reactions between different charge states. The release of energy related to lattice distortion facilitates the conversion of energy for electrons to be transported between the valence band and the trap levels or even between the deep trap levels so as to generate persistent luminescence. The defect transitions that take place along the zero-phonon line release energy to enable optical transitions, with the exact amount of negative effective correlation energy determined by the lattice distortions. Our calculations on the thermodynamic transition levels confirm that both the visible and NIR experimentally observed intrinsic persistent luminescence (phosphor or afterglow) are related to the thermodynamic transition levels of oxygen-related defects, and the thermodynamic transition levels within different charge states for these defects are independent of the chemical potentials of the given species. Lattice distortion defects such as anion Frenkel (a-Fr) pair defects play an important role in transporting O-related defects between different lattice sites. To obtain red persistent luminescence that matches the biological therapeutic window, it is suggested to increase the electron transition levels between high-coordinated O vacancies and related metastable a-Fr defects; a close-packed core-shell structure is required to quench low-coordinated O-related defects so as to reduce the green band luminescence. We further established a conversed chain reaction (CCR) model to interpret the energy conversion process of persistent luminescence in terms of the inter-reactions of native point defects between different charge states. It is advantageous to use the study of defect levels combined with formation energies to suggest limits

  19. Thermal equilibrium concentration of intrinsic point defects in heavily doped silicon crystals - Theoretical study of formation energy and formation entropy in area of influence of dopant atoms-

    NASA Astrophysics Data System (ADS)

    Kobayashi, K.; Yamaoka, S.; Sueoka, K.; Vanhellemont, J.

    2017-09-01

    It is well known that p-type, neutral and n-type dopants affect the intrinsic point defect (vacancy V and self-interstitial I) behavior in single crystal Si. By the interaction with V and/or I, (1) growing Si crystals become more V- or I-rich, (2) oxygen precipitation is enhanced or retarded, and (3) dopant diffusion is enhanced or retarded, depending on the type and concentration of dopant atoms. Since these interactions affect a wide range of Si properties ranging from as-grown crystal quality to LSI performance, numerical simulations are used to predict and to control the behavior of both dopant atoms and intrinsic point defects. In most cases, the thermal equilibrium concentrations of dopant-point defect pairs are evaluated using the mass action law by taking only the binding energy of closest pair to each other into account. The impacts of dopant atoms on the formation of V and I more distant than 1st neighbor and on the change of formation entropy are usually neglected. In this study, we have evaluated the thermal equilibrium concentrations of intrinsic point defects in heavily doped Si crystals. Density functional theory (DFT) calculations were performed to obtain the formation energy (Ef) of the uncharged V and I at all sites in a 64-atom supercell around a substitutional p-type (B, Ga, In, and Tl), neutral (C, Ge, and Sn) and n-type (P, As, and Sb) dopant atom. The formation (vibration) entropies (Sf) of free I, V and I, V at 1st neighboring site from B, C, Sn, P and As atoms were also calculated with the linear response method. The dependences of the thermal equilibrium concentrations of trapped and total intrinsic point defects (sum of free I or V and I or V trapped with dopant atoms) on the concentrations of B, C, Sn, P and As in Si were obtained. Furthermore, the present evaluations well explain the experimental results of the so-called ;Voronkov criterion; in B and C doped Si, and also the observed dopant dependent void sizes in P and As doped Si

  20. Anomalous Strain Rate Sensitivity of Flow Stress in Ni3Ge Single Crystals. The role of Point Defects

    NASA Astrophysics Data System (ADS)

    Solov'eva, Yu. V.; Starenchenko, V. A.; Pantyukhova, O. D.; Starenchenko, S. V.; Solov'ev, A. N.; Gettinger, M. V.

    2017-07-01

    The paper considers the strain rate sensitivity of flow stress in Ni3Ge single crystals having high-energy antiphase boundaries detected in experiments for the strain rate variation. The concentration of point defects is estimated by the model of plastic deformation of alloys having L12 structure. These point defects generated by plastic deformation, annihilate both mutually and on dislocations. It is shown that at higher temperatures of deformation, the anomalous strain rate sensitivity of the flow stress observed during the strain rate variation, can be caused by the migration of and interaction between the point defects and dislocations.

  1. Study of point defects in alkaline-earth sulfides

    SciTech Connect

    Pandey, R.; Kunz, A.B.; Vail, J.M.

    1988-11-01

    The results of a computer simulation study of point defects including vacancy, interstitial, and F/sup +/ center in alkaline-earth sulfides are presented. The study is based on ICECAP/HADES simulation procedures and uses empirical interionic potentials obtained from the analysis of macroscopic data for these materials. The results predict the dominance of Schottky disorder and suggest that vacancy migration predominates in alkaline-earth sulfides. Furthermore, the calculated F/sup +/ center absorption energy is in good agreement with the experimental data deduced from the optical stimulated studies in these materials.

  2. Displacement Threshold Energy and Recovery in an Al-Ti Nanolayered System with Intrinsic Point Defect Partitioning

    SciTech Connect

    Gerboth, Matthew D.; Setyawan, Wahyu; Henager, Charles H.

    2014-01-07

    A method is established and validated using molecular dynamics (MD) to determine the displacement threshold energies as Ed in nanolayered, multilayered systems of dissimilar metals. The method is applied to specifically oriented nanolayered films of Al-Ti where the crystal structure and interface orientations are varied in atomic models and Ed is calculated. Methods for defect detection are developed and discussed based on prior research in the literature and based on specific crystallographic directions available in the nanolayered systems. These are compared and contrasted to similar calculations in corresponding bulk materials, including fcc Al, fcc Ti, hcp Al, and hcp Ti. In all cases, the calculated Ed in the multilayers are intermediate to the corresponding bulk values but exhibit some important directionality. In the nanolayer, defect detection demonstrated systematic differences in the behavior of Ed in each layer. Importantly, collision cascade damage exhibits significant defect partitioning within the Al and Ti layers that is hypothesized to be an intrinsic property of dissimilar nanolayered systems. This type of partitioning could be partly responsible for observed asymmetric radiation damage responses in many multilayered systems. In addition, a pseudo-random direction was introduced to approximate the average Ed without performing numerous simulations with random directions.

  3. Multi-scale model for point defects behaviour in uranium mononitride

    NASA Astrophysics Data System (ADS)

    Starikov, S.; Kuksin, A.; Smirnova, D.

    2017-01-01

    A multiscale approach was used to study the properties of point defects in uranium mononitride (UN). In this work we used combination of several methods: ab initio calculations; molecular dynamics simulations with a new interatomic potential; thermodynamic model. Density functional theory (DFT) calculations are used for fitting of the parameters of the angular-dependent interatomic potential, as well as for evaluation of the defects formation and migration energies. Molecular dynamics (MD) simulations are applied to analyze what migration/formation mechanisms are activated at finite temperatures and to calculate diffusion coefficients of point defects. The thermodynamic model for description of concentrations and diffusivities for point defects in non-stoichiometric UN1+x is proposed.

  4. Point-defect-mediated dehydrogenation of alane

    NASA Astrophysics Data System (ADS)

    Ismer, Lars

    2011-03-01

    For the engineering of better hydrogen storage materials a systematic understanding of their hydrogen sorption kinetics is crucial. Theoretical studies on metal hydrides have indicated that in many cases point defects control mass transport and hence hydrogen uptake and release. Manipulating point-defect concentrations thus allows control over hydrogen sorption kinetics, opening up new engineering strategies. However, in some cases the relevance of kinetic limitations due to point defects is still under debate; kinetic inhibition of hydrogen sorption has also been attributed to surface effects, e.g. oxide layers or low recombination rates. We present a systematic analysis of the dehydrogenation kinetics of alane (AlH3), one of the prime candidate materials for hydrogen storage. Using hybrid-density functional calculations we determine the concentrations and mobilities of point defects and their complexes. Kinetic Monte Carlo simulations are used to describe the full dehydrogenation reaction. We show that under dehydrogenation conditions charged hydrogen vacancy defects form in the crystal, which have a strong tendency towards clustering. The vacancy clusters denote local nuclei of Al phase, and the growth of these nuclei eventually drives the AlH3/Al transformation. However, the low concentration of vacancy defects limits the transport of hydrogen across the bulk, and hence acts as the rate-limiting part of the process. The dehydrogenation is therefore essentially inactive at room temperature, explaining why AlH3 is metastable for years, even though it is thermodynamically unstable. Our derived activation energy and dehydrogenation curves are in excellent agreement with the experimental data, providing evidence for the relevance of bulk point-defect kinetics. Work performed in collaboration with A. Janotti and C. G. Van de Walle, and supported by DOE.

  5. Hall conductance in graphene with point defects.

    PubMed

    İslamoğlu, S; Oktel, M Ö; Gülseren, O

    2013-02-06

    We investigate the Hall conductance of graphene with point defects within the Kubo formalism, which allows us to calculate the Hall conductance without constraining the Fermi energy to lie in a gap. For pure graphene, which we model using a tight-binding Hamiltonian, we recover both the usual and the anomalous integer quantum Hall effects depending on the proximity to the Dirac points. We investigate the effect of point defects on Hall conduction by considering a dilute but regular array of point defects incorporated into the graphene lattice. We extend our calculations to include next nearest neighbor hopping, which breaks the bipartite symmetry of the lattice. We find that impurity atoms which are weakly coupled to the rest of the lattice result in gradual disappearance of the high conductance value plateaus. For such impurities, especially for vacancies which are decoupled from the lattice, strong modification of the Hall conductance occurs near the E = 0 eV line, as impurity states are highly localized. In contrast, if the impurities are strongly coupled, they create additional Hall conductance plateaus at the extremum values of the spectrum, signifying separate impurity bands. Hall conductance values within the original spectrum are not strongly modified.

  6. Interplay between intrinsic point defects and low-angle grain boundary in bcc tungsten: effects of local stress field.

    PubMed

    Niu, Liang-Liang; Zhang, Ying; Shu, Xiaolin; Jin, Shuo; Zhou, Hong-Bo; Gao, Fei; Lu, Guang-Hong

    2015-07-01

    We have used molecular statics in conjunction with an embedded atom method to explore the interplay between native point defects (vacancies and self-interstitials (SIAs)) and a low-angle grain boundary (GB) in bcc tungsten. The low-angle GB has biased absorption of SIAs over vacancies. We emphasize the significance of phenomena such as vacancy delocalization and SIA instant absorption around the GB dislocation cores in stabilizing the defect structures. Interstitial loading into the GB can dramatically enhance the interaction strength between the point defects and the GB due to SIA clustering (SIA cloud formation) or SIA vacancy recombination. We propose that the 'maximum atom displacement' can complement the 'vacancy formation energy' in evaluating unstable vacancy sites. Calculations of point defect migration barriers in the vicinity of GB dislocation cores show that vacancies and SIAs preferentially migrate along the pathways in the planes immediately above and below the core, respectively.

  7. Characterization of point defects in nonlinear optical materials

    NASA Astrophysics Data System (ADS)

    Chirila, Madalina M.

    Thermoluminescence (TL), optical absorption, and electron paramagnetic resonance (EPR) were used to characterize point defects in LiNbO3 and LiTaO3 Crystals. A broad TL emission, peaking at 440 nm, is observed near 94 K from LiNbO3 when the crystal is irradiated at 77 K and then rapidly warmed. From the LiTaO3 crystals two overlapping TL peaks occur at 94 and 98 K, with each showing a 350-nm maximum in spectral emission. These peaks are observed after 77-K exposure of the crystals to x rays or lasers (266, 325, or 355 nm). During excitation of these crystals at 77 K, holes are trapped on oxygen ions adjacent to lithium vacancies and electrons are trapped on niobium and tantalum ions at regular lattice sites. These defects have characteristic EPR spectra, and the trapped electron center has an optical absorption band peaking at 1200 nm in LiNbO3 and 1600 nm in LiTaO3. Upon warming, the electrons become thermally unstable and migrate to the trapped-hole sites where radiative recombination occurs. Optical absorption and EPR were used to characterize the production and thermal decay of point defects in KD2PO4. A crystal was irradiated at 77 K with x rays and then warmed to room temperature. Immediately after the irradiation broad optical absorption bands were formed at 230, 390, and 550 nm. These bands thermally decayed in the 80 to 140 K range. Another absorption band near 450 nm appeared as the three bands disappeared. Correlations with EPR data suggest that the band at 230-nm is associated with interstitial deuterium atoms, the two bands at 390 and 550 nm are associated with self-trapped holes, and the band at 450 nm is associated with holes trapped adjacent to deuterium vacancies. Results from quantum-mechanical calculations performed with Gaussian 98 were correlated with hyperfine data from EPR measurements for several point defects in KH2PO4. The point defects modeled with calculations are: the self-trapped hole, the proton vacancy, the silicon hole, and the

  8. Asymmetric interaction of point defects and heterophase interfaces in ZrN/TaN multilayered nanofilms

    NASA Astrophysics Data System (ADS)

    Lao, Yuanxia; Hu, Shuanglin; Shi, Yunlong; Deng, Yu; Wang, Fei; Du, Hao; Zhang, Haibing; Wang, Yuan

    2017-01-01

    Materials with a high density of heterophase interfaces, which are capable of absorbing and annihilating radiation-induced point defects, can exhibit a superior radiation tolerance. In this paper, we investigated the interaction behaviors of point defects and heterophase interfaces by implanting helium atoms into the ZrN/TaN multilayered nanofilms. It was found that the point defect-interface interaction on the two sides of the ZrN/TaN interface was asymmetric, likely due to the difference in the vacancy formation energies of ZrN and TaN. The helium bubbles could migrate from the ZrN layers into the TaN layers through the heterophase interfaces, resulting in a better crystallinity of the ZrN layers and a complete amorphization of the TaN layers. The findings provided some clues to the fundamental behaviors of point defects near the heterophase interfaces, which make us re-examine the design rules of advanced radiation-tolerant materials.

  9. Asymmetric interaction of point defects and heterophase interfaces in ZrN/TaN multilayered nanofilms

    PubMed Central

    Lao, Yuanxia; Hu, Shuanglin; Shi, Yunlong; Deng, Yu; Wang, Fei; Du, Hao; Zhang, Haibing; Wang, Yuan

    2017-01-01

    Materials with a high density of heterophase interfaces, which are capable of absorbing and annihilating radiation-induced point defects, can exhibit a superior radiation tolerance. In this paper, we investigated the interaction behaviors of point defects and heterophase interfaces by implanting helium atoms into the ZrN/TaN multilayered nanofilms. It was found that the point defect-interface interaction on the two sides of the ZrN/TaN interface was asymmetric, likely due to the difference in the vacancy formation energies of ZrN and TaN. The helium bubbles could migrate from the ZrN layers into the TaN layers through the heterophase interfaces, resulting in a better crystallinity of the ZrN layers and a complete amorphization of the TaN layers. The findings provided some clues to the fundamental behaviors of point defects near the heterophase interfaces, which make us re-examine the design rules of advanced radiation-tolerant materials. PMID:28053307

  10. Asymmetric interaction of point defects and heterophase interfaces in ZrN/TaN multilayered nanofilms.

    PubMed

    Lao, Yuanxia; Hu, Shuanglin; Shi, Yunlong; Deng, Yu; Wang, Fei; Du, Hao; Zhang, Haibing; Wang, Yuan

    2017-01-05

    Materials with a high density of heterophase interfaces, which are capable of absorbing and annihilating radiation-induced point defects, can exhibit a superior radiation tolerance. In this paper, we investigated the interaction behaviors of point defects and heterophase interfaces by implanting helium atoms into the ZrN/TaN multilayered nanofilms. It was found that the point defect-interface interaction on the two sides of the ZrN/TaN interface was asymmetric, likely due to the difference in the vacancy formation energies of ZrN and TaN. The helium bubbles could migrate from the ZrN layers into the TaN layers through the heterophase interfaces, resulting in a better crystallinity of the ZrN layers and a complete amorphization of the TaN layers. The findings provided some clues to the fundamental behaviors of point defects near the heterophase interfaces, which make us re-examine the design rules of advanced radiation-tolerant materials.

  11. Influence of point defects on grain boundary motion.

    SciTech Connect

    Foiles, Stephen Martin

    2010-09-01

    This work addresses the influence of point defects, in particular vacancies, on the motion of grain boundaries. If there is a non-equilibrium concentration of point defects in the vicinity of an interface, such as due to displacement cascades in a radiation environment, motion of the interface to sweep up the defects will lower the energy and provide a driving force for interface motion. Molecular dynamics simulations are employed to examine the process for the case of excess vacancy concentrations in the vicinity of two grain boundaries. It is observed that the efficacy of the presence of the point defects in inducing boundary motion depends on the balance of the mobility of the defects with the mobility of the interfaces. In addition, the extent to which grain boundaries are ideal sinks for vacancies is evaluated by considering the energy of boundaries before and after vacancy absorption.

  12. Electroneutral intrinsic point defects in cadmium chalcogenides

    SciTech Connect

    Kharif, Ya.L.; Kudryashov, N.I.; Strunilina, T.A.

    1987-12-01

    Low-mobility electrically neutral intrinsic point defects were observed in cadmium chalcogenides. It was shown that the concentration of these defects is proportional to the cadmium vapor pressure to the 1/3 power at a constant temperature, and a mechanism for the formation of these defects were proposed.

  13. Extended point defects in crystalline materials: Ge and Si.

    PubMed

    Cowern, N E B; Simdyankin, S; Ahn, C; Bennett, N S; Goss, J P; Hartmann, J-M; Pakfar, A; Hamm, S; Valentin, J; Napolitani, E; De Salvador, D; Bruno, E; Mirabella, S

    2013-04-12

    B diffusion measurements are used to probe the basic nature of self-interstitial point defects in Ge. We find two distinct self-interstitial forms--a simple one with low entropy and a complex one with entropy ∼30  k at the migration saddle point. The latter dominates diffusion at high temperature. We propose that its structure is similar to that of an amorphous pocket--we name it a morph. Computational modeling suggests that morphs exist in both self-interstitial and vacancylike forms, and are crucial for diffusion and defect dynamics in Ge, Si, and probably many other crystalline solids.

  14. Point Defect Concentrations in Metastable Fe-C Alloys

    SciTech Connect

    Foerst, Clemens J.; Yip, Sidney; Slycke, Jan; Vliet, Krystyn J. van

    2006-05-05

    Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess, whereas excess carbon causes greatly enhanced vacancy concentration. Our predictions are amenable to experimental verification; they provide a baseline for rationalizing complex microstructures known in hardened and tempered steels, and by extension other technological materials created by or subjected to extreme environments.

  15. Modeling of point defects and rare gas incorporation in uranium mono-carbide

    NASA Astrophysics Data System (ADS)

    Chartier, A.; Van Brutzel, L.

    2007-02-01

    An embedded atom method (EAM) potential has been established for uranium mono-carbide. This EAM potential was fitted on structural properties of metallic uranium and uranium mono-carbide. The formation energies of point defects, as well as activation energies for self migration, have been evaluated in order to cross-check the suitability of the potential. Assuming that the carbon vacancies are the main defects in uranium mono-carbide compounds, the migration paths and energies are consistent with experimental data selected by Catlow[C.R.A. Catlow, J. Nucl. Mater. 60 (1976) 151]. The insertion and migration energies for He, Kr and Xe have also been evaluated with available inter-atomic potentials [H.H. Andersen, P. Sigmund, Nucl. Instr. and Meth. B 38 (1965) 238]. Results show that the most stable defect configuration for rare gases is within uranium vacancies. The migration energy of an interstitial Xe is 0.5 eV, in agreement with the experimental value of 0.5 eV [Hj. Matzke, Science of advanced LMFBR fuels, Solid State Physics, Chemistry and Technology of Carbides, Nitrides and Carbonitrides of Uranium and Plutonium, North-Holland, 1986].

  16. Point Defect Properties in Iron Chromium Alloys

    DTIC Science & Technology

    2006-09-01

    evolution of macro scale behaviors such as void swelling, hardening, embrittlement , creep, stress corrosion cracking , the first-principles...PROPERTIES IN IRON CHROMIUM ALLOYS by Harun Đogo September 2006 Thesis Advisor: Craig Smith Second Reader: Xavier Maruyama...REPORT TYPE AND DATES COVERED Master’s Thesis 4. TITLE AND SUBTITLE Point Defect Properties in Iron Chromium Alloys 6. AUTHOR(S) Harun Đogo 5

  17. Impact of point defects on III-nitride tunnel devices

    NASA Astrophysics Data System (ADS)

    Wickramaratne, Darshana; Lyons, John; van de Walle, Chris G.

    Heterostructures using GaN and InGaN are being pursued in designs of tunnel field-effect-transistors (TFETs) to enable low-power switching devices. Point defects and impurities in these heterostructures can adversely affect the performance of these devices through Shockley-Read-Hall (SRH) and Trap-Assisted-Tunneling (TAT) processes. Using first-principles calculations based on a hybrid functional, we calculate the thermodynamic and charge-state switching levels as well as nonradiative recombination rates of point defects and impurities in GaN and InGaN. Gallium vacancies and their complexes, in particular, are found to be potentially detrimental centers. We then investigate how these defects can contribute to SRH and TAT processes in a nitride TFET device. This work was supported by the Center for Low Energy Systems Technology (LEAST), one of the six SRC STARnet Centers, sponsored by MARCO and DARPA.

  18. Point Defects Creation by Swift Heavy Ion Irradiation Induced Low Energy Electrons in YBa{sub 2}Cu{sub 3}O{sub 7-y} through Dissociative Recombination

    SciTech Connect

    Biswal, R.; Mishra, N. C.; John, J.; Behera, D.; Kanjilal, D.; Avasthi, D. K.

    2008-10-23

    Our in-situ temperature dependent resistance studies in a set of YBa{sub 2}Cu{sub 3}O{sub 7-y}(YBCO) thin films irradiated with 200 MeV Ag ions at 79 K show that in addition to amorphized latent tracks, a large concentration of point defects are created by the secondary electrons emitted radially from the ion path. Detailed calculation of the energetics indicates that in the YBCO matrix, these secondary electrons cannot create defect by direct elastic knock-on process. We propose an inelastic interaction of the secondary electrons with the YBCO matrix, which results into defect creation by a process similar to dissociative recombination. Our study shows that accumulation of point defects during irradiation is accompanied by self-organization of point defect into clustering and phase segregation.

  19. Point defects in epitaxial silicene on Ag(111) surfaces

    NASA Astrophysics Data System (ADS)

    Liu, Hongsheng; Feng, Haifeng; Du, Yi; Chen, Jian; Wu, Kehui; Zhao, Jijun

    2016-06-01

    Silicene, a counterpart of graphene, has achieved rapid development due to its exotic electronic properties and excellent compatibility with the mature silicon-based semiconductor technology. Its low room-temperature mobility of ˜100 cm2 V-1 s-1, however, inhibits device applications such as in field-effect transistors. Generally, defects and grain boundaries would act as scattering centers and thus reduce the carrier mobility. In this paper, the morphologies of various point defects in epitaxial silicene on Ag(111) surfaces have been systematically investigated using first-principles calculations combined with experimental scanning tunneling microscope (STM) observations. The STM signatures for various defects in epitaxial silicene on Ag(111) surface are identified. In particular, the formation energies of point defects in Ag(111)-supported silicene sheets show an interesting dependence on the superstructures, which, in turn, may have implications for controlling the defect density during the synthesis of silicene. Through estimating the concentrations of various point defects in different silicene superstructures, the mystery of the defective appearance of \\sqrt{13}× \\sqrt{13} and 2\\sqrt{3}× 2\\sqrt{3} silicene in experiments is revealed, and 4 × 4 silicene sheet is thought to be the most suitable structure for future device applications.

  20. Point defects and stacking faults in TiSi2 phases by tight binding molecular dynamics

    NASA Astrophysics Data System (ADS)

    Iannuzzi, M.; Raiteri, P.; Celino, M.; Miglio, L.

    2002-10-01

    Tight binding molecular dynamics is used to predict the structure and the total energy of the most relevant intrinsic point defects in C54 and C49 TiSi2. The comparison between the relative formation energies of point defects of the two phases in contact with a Si substrate suggests that the metastable C49 form has a higher concentration of point defects. In particular, we point out that Si vacancies and (010) stacking faults should be quite common in the C49 structure. This issue could be important in explaining the kinetic advantage of the latter phase in film growth by solid state reaction.

  1. Point Defects Quenched in Nickel Aluminide and Related Intermetallic Compounds

    NASA Astrophysics Data System (ADS)

    Fan, Jiawen

    Point defects in the highly ordered B2 compounds NiAl, CoAl and FeAl were studied using the perturbed gammagamma angular correlations (PAC) technique. Quadrupole interactions detected at dilute ^{111}In probes on Al sites in NiAl and CoAl were identified with complexes containing one or two vacancies in the first atomic shell. Measurements on rapidly quenched NiAl and CoAl exhibited increases in site fractions of vacancy-probe complexes caused by formation of thermal defects. Site fractions were analyzed using the law of mass action to obtain absolute vacancy concentrations. PAC is shown to be a powerful new technique for the quantitative study of equilibrium defects in solids. For NiAl, the vacancy concentration quenched-in from a given temperature was found to be independent of composition over the range 50.4 -53.5 at.% Ni, identifying the Schottky defect (vacancy pair) as the dominant equilibrium defect, and ruling out the so-called triple defect. Formation energies and entropies of Schottky pairs were determined to be 2.66(8) and 3.48(12) eV, and 12(1) and 17(2) k_{rm B}, respectively, for NiAl and CoAl. The entropies suggest huge vacancy concentrations, 13%, at the melting temperatures of NiAl and CoAl. Migration energies of Ni and Co vacancies were found to be 1.8(2) and 2.5(2) eV, respectively. FeAl exhibited complex behavior. A low-temperature regime was detected in NiAl and CoAl within which vacancies are mobile but do not anneal out, so that the vacancy concentration remains constant. In NiAl, this "bottleneck" regime extends from 350 to 700 ^circC. Vacancies were found to be bound to the In probes with an energy very close to 0.20 eV in NiAl and CoAl. An explanation of the bottleneck is proposed in terms of saturation of all lattice sinks. This annealing bottleneck should exist in a wide range of intermetallic compounds when there is a sufficiently high vacancy concentration.

  2. Electric Current Enhanced Point Defect Mobility in Ni3Ti Intermetallic

    SciTech Connect

    Anselmi-Tamburini, U; Asoka-Kumar, P; Garay, J E; Munir, Z A; Glade, S C

    2004-02-05

    The effect of the application of a DC current on the annealing of point defects in Ni{sub 3}Ti was investigated by positron annihilation spectroscopy (PAS). An increased rate of point defect annealing is observed under the influence of a current and is attributed to a 24% decrease in the mobility activation energy. The results are interpreted in terms of the electron wind effect and the complex nature of diffusion in ordered intermetallic phases. This work represents the first direct evidence of the role of the current on the mobility of point defects in intermetallic systems.

  3. Native point defects in GaSb

    SciTech Connect

    Kujala, J.; Segercrantz, N.; Tuomisto, F.; Slotte, J.

    2014-10-14

    We have applied positron annihilation spectroscopy to study native point defects in Te-doped n-type and nominally undoped p-type GaSb single crystals. The results show that the dominant vacancy defect trapping positrons in bulk GaSb is the gallium monovacancy. The temperature dependence of the average positron lifetime in both p- and n-type GaSb indicates that negative ion type defects with no associated open volume compete with the Ga vacancies. Based on comparison with theoretical predictions, these negative ions are identified as Ga antisites. The concentrations of these negatively charged defects exceed the Ga vacancy concentrations nearly by an order of magnitude. We conclude that the Ga antisite is the native defect responsible for p-type conductivity in GaSb single crystals.

  4. Point defects at the ice (0001) surface.

    PubMed

    Watkins, Matthew; VandeVondele, Joost; Slater, Ben

    2010-07-13

    Using density functional theory we investigate whether intrinsic defects in ice surface segregate. We predict that hydronium, hydroxide, and the Bjerrum L- and D-defects are all more stable at the surface. However, the energetic cost to create a D-defect at the surface and migrate it into the bulk crystal is smaller than its bulk formation energy. Absolute and relative segregation energies are sensitive to the surface structure of ice, especially the spatial distribution of protons associated with dangling hydrogen bonds. It is found that the basal plane surface of hexagonal ice increases the bulk concentration of Bjerrum defects, strongly favoring D-defects over L-defects. Dangling protons associated with undercoordinated water molecules are preferentially injected into the crystal bulk as Bjerrum D-defects, leading to a surface dipole that attracts hydronium ions. Aside from the disparity in segregation energies for the Bjerrum defects, we find the interactions between defect species to be very finely balanced; surface segregation energies for hydronium and hydroxide species and trapping energies of these ionic species with Bjerrum defects are equal within the accuracy of our calculations. The mobility of the ionic hydronium and hydroxide species is greatly reduced at the surface in comparison to the bulk due to surface sites with high trapping affinities. We suggest that, in pure ice samples, the surface of ice will have an acidic character due to the presence of hydronium ions. This may be important in understanding the reactivity of ice particulates in the upper atmosphere and at the boundary layer.

  5. Photosensitive Point Defects in Optical Glasses: Science and Applications

    SciTech Connect

    Potter, B.G. Jr.; Simmons-Potter, K.

    1999-07-28

    The understanding and manipulation of the point defect structure in oxide glasses have been critical to the enhanced performance and reliability of optical-fiber-based, photosensitive photonic devices that currently found widespread application in telecommunications and remote sensing technologies. We provide a brief review of past research investigating photosensitive mechanisms in germanosilicate glasses, the primary material system used in telecommunications fibers. This discussion motivates an overview of ongoing work within our laboratories to migrate photosensitive glass technologies to a planar format for integrated photonic applications. Using reactive-atmosphere, RF-magnetron sputtering, we have demonstrated control of glass defect structure during synthesis, thereby controlling both the material photosensitivity (i. e. dispersion and magnitude of the refractive index change) and its environmental stability.

  6. Native point defects in few-layer phosphorene

    NASA Astrophysics Data System (ADS)

    Wang, V.; Kawazoe, Y.; Geng, W. T.

    2015-01-01

    Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene. We find that both a vacancy and a self-interstitial defect are more stable in the outer layer than in the inner layer. The formation energy and transition energy of both a vacancy and a self-interstitial P defect decrease with increasing film thickness, mainly due to the upward shift of the host valence band maximum in reference to the vacuum level. Consequently, both vacancies and self-interstitials could act as shallow acceptors, and this well explains the experimentally observed p -type conductivity in few-layer phosphorene. On the other hand, since these native point defects have moderate formation energies and are stable in negatively charged states, they could also serve as electron compensating centers in n -type few-layer phosphorene.

  7. Formation and stability of point defects in monolayer rhenium disulfide

    NASA Astrophysics Data System (ADS)

    Horzum, S.; ćakır, D.; Suh, J.; Tongay, S.; Huang, Y.-S.; Ho, C.-H.; Wu, J.; Sahin, H.; Peeters, F. M.

    2014-04-01

    Recently, rhenium disulfide (ReS2) monolayers were experimentally extracted by conventional mechanical exfoliation technique from as-grown ReS2 crystals. Unlike the well-known members of transition metal dichalcogenides (TMDs), ReS2 crystallizes in a stable distorted-1T structure and lacks an indirect to direct gap crossover. Here we present an experimental and theoretical study of the formation, energetics, and stability of the most prominent lattice defects in monolayer ReS2. Experimentally, irradiation with 3-MeV He+2 ions was used to break the strong covalent bonds in ReS2 flakes. Photoluminescence measurements showed that the luminescence from monolayers is mostly unchanged after highly energetic α particle irradiation. In order to understand the energetics of possible vacancies in ReS2 we performed systematic first-principles calculations. Our calculations revealed that the formation of a single sulfur vacancy has the lowest formation energy in both Re and S rich conditions and a random distribution of such defects are energetically more preferable. Sulfur point defects do not result in any spin polarization whereas the creation of Re-containing point defects induce magnetization with a net magnetic moment of 1-3μB. Experimentally observed easy formation of sulfur vacancies is in good agreement with first-principles calculations.

  8. Field-Induced Point Defect Redistribution in Metal Oxides: Mesoscopic Length Scale Phenomena

    NASA Astrophysics Data System (ADS)

    Moballegh, Ali

    The spatial redistribution of charged point defects under direct-current (DC) biasing can have significant implications for electroceramic device performance and lifetime. The transport behavior of point defects is regulated by the boundary conditions of the electrodes, which can block electronic charge and/or ion transfer across the interface to varying degrees. When the electrodes are impermeable to mass transport, there will be an accumulation of point defects in the near-electrode region that can lead to significant modifications in the local electronic carrier concentrations. Such defect redistribution is responsible for the long-term increases in leakage current in many capacitor devices via modification of the interface Schottky barrier at the reverse-biased cathode. While this leakage current enhancement is detrimental in capacitor devices, the phenomenon of lattice defect migration can be utilized to form novel functional behaviors, such as resistive switching in metal-oxides via modulation of the Schottky barrier or formation of nonstoichiometric filaments oriented along the applied field direction. The present work aims to understand the phenomenon of defect redistribution as a function of the initial defect chemistry state and electrode boundary conditions under the degradation process, using single-crystal rutile TiO 2 as a model material. Experiments are performed as a function of degradation voltage and crystallographic orientation since the self-diffusion coefficients of oxygen vacancies and titanium interstitials are known to be highly anisotropic in rutile. Rutile single crystals are equilibrated at specific oxygen partial pressures and temperatures to define the initial defect chemistry state. Platinum electrodes, which form Schottky contacts and are largely impermeable to oxygen transfer, are deposited on opposite faces of the crystal. The samples are then subjected to up to 200 V/cm electric field at 200¢ªC while the leakage current is

  9. Point defects in thorium nitride: A first-principles study

    NASA Astrophysics Data System (ADS)

    Pérez Daroca, D.; Llois, A. M.; Mosca, H. O.

    2016-11-01

    Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation, we study the formation energies and stability of point defects in thorium nitride by means of first-principles calculations within the framework of density functional theory. We focus on vacancies, interstitials, Frenkel pairs and Schottky defects. We found that N and Th vacancies have almost the same formation energy and that the most energetically favorable defects of all studied in this work are N interstitials. These kind of results for ThN, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically.

  10. Autonomous basin climbing method with sampling of multiple transition pathways: application to anisotropic diffusion of point defects in hcp Zr.

    PubMed

    Fan, Yue; Yip, Sidney; Yildiz, Bilge

    2014-09-10

    This paper presents an extension of the autonomous basin climbing (ABC) method, an atomistic activation-relaxation technique for sampling transition-state pathways. The extended algorithm (ABC-E) allows the sampling of multiple transition pathways from a given minimum, with the additional feature of identifying the pathways in the order of increasing activation barriers, thereby prioritizing them according to their importance in the kinetics. Combined with on-the-fly kinetic Monte Carlo calculations, the method is applied to simulate the anisotropic diffusion of point defects in hcp Zr. Multiple migration mechanisms are identified for both the interstitials and vacancies, and benchmarked against results from other methods in the literature. The self-interstitial atom (SIA) diffusion kinetics shows a maximum anisotropy at intermediate temperatures (400~700 K), a non-monotonic behavior that we explain to originate from the stabilities and migration mechanisms associated with different SIA sites. The accuracy of the ABC-E calculations is validated, in part, by the existing results in the literature for point defect diffusion in hcp Zr, and by benchmarking against analytical results on a hypothetical rough-energy landscape. Lastly, sampling prioritization and computational efficiency are demonstrated through a direct comparison between the ABC-E and the activation relaxation technique.

  11. Theoretical investigation of thermodynamic stability and mobility of the intrinsic point defects in Ti3AC2 (A = Si, Al).

    PubMed

    Wang, Jiemin; Liu, Bin; Wang, Jingyang; Zhou, Yanchun

    2015-04-14

    Nano-laminated Ti3AC2 (A = Si, Al) are highlighted as nuclear materials for a generation IV (GIV) reactor because they show high tolerance to radiation damage and remain crystalline under irradiation of high fluence heavy ions. In this paper, the energetics of formation and migration of intrinsic point defects are predicted by density functional theory calculations. We find that the space near the A atomic plane acts as a point defect sink and can accommodate lattice disorder. The migration energy barriers of Si/Al vacancy and TiSi anti-site defects along the atomic plane A are in the range of 0.3 to 0.9 eV, indicating their high mobility and the fast recovery of Si/Al Frenkel defects and Ti-A antisite pairs after irradiation. This layered structure induced large disorder accommodation and fast defect recovery must play an important role in the micro-structural response of Ti3AC2 to irradiation.

  12. Autonomous basin climbing method with sampling of multiple transition pathways: application to anisotropic diffusion of point defects in hcp Zr

    NASA Astrophysics Data System (ADS)

    Fan, Yue; Yip, Sidney; Yildiz, Bilge

    2014-09-01

    This paper presents an extension of the autonomous basin climbing (ABC) method, an atomistic activation-relaxation technique for sampling transition-state pathways. The extended algorithm (ABC-E) allows the sampling of multiple transition pathways from a given minimum, with the additional feature of identifying the pathways in the order of increasing activation barriers, thereby prioritizing them according to their importance in the kinetics. Combined with on-the-fly kinetic Monte Carlo calculations, the method is applied to simulate the anisotropic diffusion of point defects in hcp Zr. Multiple migration mechanisms are identified for both the interstitials and vacancies, and benchmarked against results from other methods in the literature. The self-interstitial atom (SIA) diffusion kinetics shows a maximum anisotropy at intermediate temperatures (400~700 K), a non-monotonic behavior that we explain to originate from the stabilities and migration mechanisms associated with different SIA sites. The accuracy of the ABC-E calculations is validated, in part, by the existing results in the literature for point defect diffusion in hcp Zr, and by benchmarking against analytical results on a hypothetical rough-energy landscape. Lastly, sampling prioritization and computational efficiency are demonstrated through a direct comparison between the ABC-E and the activation relaxation technique.

  13. First-principles study of point defects in thorium carbide

    NASA Astrophysics Data System (ADS)

    Pérez Daroca, D.; Jaroszewicz, S.; Llois, A. M.; Mosca, H. O.

    2014-11-01

    Thorium-based materials are currently being investigated in relation with their potential utilization in Generation-IV reactors as nuclear fuels. One of the most important issues to be studied is their behavior under irradiation. A first approach to this goal is the study of point defects. By means of first-principles calculations within the framework of density functional theory, we study the stability and formation energies of vacancies, interstitials and Frenkel pairs in thorium carbide. We find that C isolated vacancies are the most likely defects, while C interstitials are energetically favored as compared to Th ones. These kind of results for ThC, to the best authors' knowledge, have not been obtained previously, neither experimentally, nor theoretically. For this reason, we compare with results on other compounds with the same NaCl-type structure.

  14. A first principles investigation of point defects in monolayer, few-layer, and bulk WS2

    NASA Astrophysics Data System (ADS)

    Li, Wun-Fan; Fang, Changming; Dijkstra, Marjolein; van Huis, Marijn A.; Soft Condensed Matter Team

    We present the results of a systematic study of physics of point defects in 2D WS2 materials conducted by means of density functional theory. First, we investigate the physics of point defects in monolayer (ML) WS2. Second, we examine the impact of point defects on the physical properties of multi-layer defective WS2 as a function of slab thickness. The studied point defects are: monovacancies, interstitials and anti-sites, and the considered physical properties include local geometry, defect formation energy, electronic structure and magnetism. Van der Waals interaction, spin-polarization and spin-orbit coupling effects are also incorporated in the calculations to ensure accurate results. In a ML WS2, we predict that IS is the most favorable defect inside WS2 having a low formation energy of 1.21 eV. WS and WS2 anti-sites result in a total magnetic moment of 2 μB. By studying ML, few-layer (up to 4 layers), and bulk WS2 slabs we find that, all point defects cause only localized perturbation, thus have little influence on the thickness-dependent evolution of the physical properties. The depth-dependence of the defect formation energy is also found: VS prefers to stay on the surface, while VW prefers the slab center. This work is supported by the Dutch Science Foundation NWO, VIDI Grant (Grant Nr. 723.012.006).

  15. Half-Integer Point Defects in the Q-Tensor Theory of Nematic Liquid Crystals

    NASA Astrophysics Data System (ADS)

    Di Fratta, G.; Robbins, J. M.; Slastikov, V.; Zarnescu, A.

    2016-02-01

    We investigate prototypical profiles of point defects in two-dimensional liquid crystals within the framework of Landau-de Gennes theory. Using boundary conditions characteristic of defects of index k/2, we find a critical point of the Landau-de Gennes energy that is characterised by a system of ordinary differential equations. In the deep nematic regime, b^2 small, we prove that this critical point is the unique global minimiser of the Landau-de Gennes energy. For the case b^2=0, we investigate in greater detail the regime of vanishing elastic constant L → 0, where we obtain three explicit point defect profiles, including the global minimiser.

  16. First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy

    NASA Astrophysics Data System (ADS)

    Piochaud, J. B.; Klaver, T. P. C.; Adjanor, G.; Olsson, P.; Domain, C.; Becquart, C. S.

    2014-01-01

    The influence of the local environment on vacancy and self-interstitial formation energies has been investigated in a face-centered-cubic (fcc) Fe-10Ni-20Cr model alloy by analyzing an extensive set of first-principle calculations based on density functional theory. Chemical disorder has been considered by designing special quasirandom structures and four different collinear magnetic structures have been investigated in order to determine a relevant reference state to perform point defect calculations at 0 K. Two different convergence methods have also been used to characterize the importance of the method on the results. Although our fcc Fe-10Ni-20Cr would be better represented in terms of applications by the paramagnetic state, we found that the antiferromagnetic single-layer magnetic structure was the most stable at 0 K and we chose it as a reference state to determine the point defect properties. Point defects have been introduced in this reference state, i.e., vacancies and Fe-Fe, Fe-Ni, Fe-Cr, Cr-Cr, Ni-Ni, and Ni-Cr dumbbell interstitials oriented either parallel or perpendicular to the single layer antiferromagnetic planes. Each point defect studied was introduced at different lattice sites to consider a sufficient variety of local environments and analyze its influence on the formation energy values. We have estimated the point defect formation energies with linear regressions using variables which describe the local environment surrounding the point defects. The number and the position of Ni and Cr first nearest neighbors to the point defects were found to drive the evolution of the formation energies. In particular, Ni is found to decrease and Cr to increase the vacancy formation energy of the model alloy, while the opposite trends are found for the dumbbell interstitials. This study suggested that, to a first approximation, the first nearest atoms to point defects can provide reliable estimates of point defect formation energies.

  17. Influence of point defects on grain boundary diffusion in oxides

    SciTech Connect

    Stubican, V.S.

    1991-03-15

    The influence of point defects on grain boundary diffusion of Co ions in NiO was studied using polycrystalline films and bicrystals. Grain boundary diffusion was studied at 750 C at oxygen partial pressure. Two diffusion regions were found. At low oxygen pressures, extrinsic diffusion was observed. Above oxygen pressure of 10{sup {minus}7}, influence of intrinsic point defects was detected. It was determined that grain boundary diffusion was > 3 orders of magnitude faster than volume diffusion. However, it seems that grain boundary diffusion is influenced by the point defects in a similar way as the volume diffusion. 4 figs.

  18. Effective diffusion coefficients of point defects in impure materials

    SciTech Connect

    Mansur, L.K.

    1980-03-01

    Effective diffusion coefficients of vacancies and interstitials in a material containing impurities are derived in terms of impurity and point defect concentrations and reaction parameters. Irradiation and thermal conditions are considered. Several expressions presented earlier are reviewed. These are found to be limiting or approximate forms to a more general result. The regimes of importance of the point defect processes of thermal dissociation, trapping, recombination with bound point defects of the opposite type, and impurity-associated transport to sinks are evaluated in terms of the structure of the effective diffusion coefficients.

  19. Plane-wave pseudopotential study of point defects in uranium dioxide

    NASA Astrophysics Data System (ADS)

    Crocombette, J. P.; Jollet, F.; Nga, L. Thien; Petit, T.

    2001-09-01

    A study on uranium and oxygen point defects in uranium dioxide using the ab initio plane-wave pseudopotential method in the local density approximation of the density functional theoretical framework is presented. Norm conserving pseudopotentials are used to describe oxygen and uranium atoms. The uranium pseudopotential is specifically described. Its validity is ascertained thanks to a detailed structural study of uranium dioxide and of three phases of metallic uranium (fcc, bcc, and α phase). The free energies of formation of both intrinsic (Frenkel pairs and Schottky defect) and extrinsic (single vacancies or interstitials) defects are calculated. The obtained values form a reliable set of numerical data that are analyzed in the framework of the point defect model which is commonly used to assess defect concentrations in uranium dioxide and their variation with stoichiometry. From the obtained results, the ability of the point defect model to accurately reproduce defect concentrations in uranium dioxide is discussed.

  20. Phase-operation for conduction electron by atomic-scale scattering via single point-defect

    SciTech Connect

    Nagaoka, Katsumi Yaginuma, Shin; Nakayama, Tomonobu

    2014-03-17

    In order to propose a phase-operation technique for conduction electrons in solid, we have investigated, using scanning tunneling microscopy, an atomic-scale electron-scattering phenomenon on a 2D subband state formed in Si. Particularly, we have noticed a single surface point-defect around which a standing-wave pattern created, and a dispersion of scattering phase-shifts by the defect-potential against electron-energy has been measured. The behavior is well-explained with appropriate scattering parameters: the potential height and radius. This result experimentally proves that the atomic-scale potential scattering via the point defect enables phase-operation for conduction electrons.

  1. Role of silicon surface in the removal of point defects in ultra-shallow junctions

    SciTech Connect

    Sultan, A.; Banerjee, S.; List, S.; Rodder, M.

    1996-12-31

    The role of the Si surface in the annihilation of point defects has been studied for ultra-shallow p{sup +}/n junctions. The dopant and defect distributions for low energy implants lie within a few hundred Angstroms of the surface. The proximity of the Si surface has been shown to help in the efficient removal of point defects for the shallower junctions. A 5 keV, 1{times}10{sup 15} cm{sup -2} BF{sub 2} implant and a 30 keV, 3.3{times}10{sup 14} cm{sup -2} BF{sub 2} implant were estimated to create comparable damage at different depths. After identical anneals, the higher energy implant sample showed end-of-range dislocation loops in cross-sectional transmission electron microscopy analysis, while the low energy sample, for which the point defect distribution was closer to the surface, was defect-free. This is attributed to the role of the Si surface as an efficient sink for the removal of point defects.

  2. Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

    DOE PAGES

    Trochet, Mickaël; Béland, Laurent Karim; Joly, Jean -François; ...

    2015-06-16

    We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities based on the activation-relaxation technique (ART nouveau), coupled to the standard Stillinger-Weber potential. We focus more particularly on the evolution of crystalline cells with one to four vacancies and one to four interstitials in order to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics. We show formation energies, activation barriers for the ground state of all eight systems, and migration barriers for those systems that diffuse. Additionally, we characterize diffusion pathsmore » and special configurations such as dumbbell complex, di-interstitial (IV-pair+2I) superdiffuser, tetrahedral vacancy complex, and more. In conclusion, this study points to an unsuspected dynamical richness even for this apparently simple system that can only be uncovered by exhaustive and systematic approaches such as the kinetic activation-relaxation technique.« less

  3. Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

    SciTech Connect

    Trochet, Mickaël; Béland, Laurent Karim; Joly, Jean -François; Brommer, Peter; Mousseau, Normand

    2015-06-16

    We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities based on the activation-relaxation technique (ART nouveau), coupled to the standard Stillinger-Weber potential. We focus more particularly on the evolution of crystalline cells with one to four vacancies and one to four interstitials in order to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics. We show formation energies, activation barriers for the ground state of all eight systems, and migration barriers for those systems that diffuse. Additionally, we characterize diffusion paths and special configurations such as dumbbell complex, di-interstitial (IV-pair+2I) superdiffuser, tetrahedral vacancy complex, and more. In conclusion, this study points to an unsuspected dynamical richness even for this apparently simple system that can only be uncovered by exhaustive and systematic approaches such as the kinetic activation-relaxation technique.

  4. Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method

    NASA Astrophysics Data System (ADS)

    Trochet, Mickaël; Béland, Laurent Karim; Joly, Jean-François; Brommer, Peter; Mousseau, Normand

    2015-06-01

    We study point-defect diffusion in crystalline silicon using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities based on the activation-relaxation technique (ART nouveau), coupled to the standard Stillinger-Weber potential. We focus more particularly on the evolution of crystalline cells with one to four vacancies and one to four interstitials in order to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics. We show formation energies, activation barriers for the ground state of all eight systems, and migration barriers for those systems that diffuse. Additionally, we characterize diffusion paths and special configurations such as dumbbell complex, di-interstitial (IV-pair+2I) superdiffuser, tetrahedral vacancy complex, and more. This study points to an unsuspected dynamical richness even for this apparently simple system that can only be uncovered by exhaustive and systematic approaches such as the kinetic activation-relaxation technique.

  5. Point defect reduction in wide bandgap semiconductors by defect quasi Fermi level control

    NASA Astrophysics Data System (ADS)

    Reddy, P.; Hoffmann, M. P.; Kaess, F.; Bryan, Z.; Bryan, I.; Bobea, M.; Klump, A.; Tweedie, J.; Kirste, R.; Mita, S.; Gerhold, M.; Collazo, R.; Sitar, Z.

    2016-11-01

    A theoretical framework for a general approach to reduce point defect density in materials via control of defect quasi Fermi level (dQFL) is presented. The control of dQFL is achieved via excess minority carrier generation. General guidelines for controlling dQFL that lead to a significant reduction in compensating point defects in any doped material is proposed. The framework introduces and incorporates the effects of various factors that control the efficacy of the defect reduction process such as defect level, defect formation energy, bandgap, and excess minority carrier density. Modified formation energy diagrams are proposed, which illustrate the effect of the quasi Fermi level control on the defect formation energies. These formation energy diagrams provide powerful tools to determine the feasibility and requirements to produce the desired reduction in specified point defects. An experimental study of the effect of excess minority carriers on point defect incorporation in GaN and AlGaN shows an excellent quantitative agreement with the theoretical predictions. Illumination at energies larger than the bandgap is employed as a means to generate excess minority carriers. The case studies with CN in Si doped GaN, H and VN in Mg doped GaN and VM-2ON in Si doped Al0.65Ga0.35N revealed a significant reduction in impurities in agreement with the proposed theory. Since compensating point defects control the material performance (this is particularly challenging in wide and ultra wide bandgap materials), dQFL control is a highly promising technique with wide scope and may be utilized to improve the properties of various materials systems and performance of devices based upon them.

  6. Point Defects in Nematic Gels: The Case for Hedgehogs

    NASA Astrophysics Data System (ADS)

    Dolbow, John; Fried, Eliot; Shen, Amy Q.

    2005-07-01

    We address the question of whether a nematic gel is capable of sustaining a radially-symmetric point defect (or, hedgehog). We consider the special case of a gel cross-linked in a state where the mesogens are randomly aligned, and study the behavior of a spherical specimen with boundary subjected to a uniform radial displacement. For simplicity, we allow only for distortions in which the chain conformation is uniaxial with constant chain anisotropy and, thus, is determined by a unit director field. Further, we use the particular free-energy density function arising from the neo-classical molecular-statistical description of nematic gels. We find that the potential energy of the specimen is a nonconvex function of the boundary displacement and chain anisotropy. In particular, whenever the displacement of the specimen boundary involves a relative radial expansion in excess of 0.35, which is reasonably mild for gel-like substances, the theory predicts an energetic preference for states involving a hedgehog at the center of the specimen. Under such conditions, states in which the chain anisotropy is either oblate or prolate have total free-energy less than that of an isotropic comparison state. However, the oblate alternative always provides the global minimum of the total free-energy. The Cauchy stress associated with an energetically-preferred hedgehog is found to vanish in a relatively large region surrounding the hedgehog. The radial component of Cauchy stress is tensile and exhibits a non-monotonic character with a peak value an order of magnitude less than what would be observed in a specimen consisting of a comparable isotropic gel. The hoop component of Cauchy stress is also non-monotonic, but, as opposed to being purely tensile, goes between a tensile maximum to a compressive minimum at the specimen boundary.

  7. Point defect weakened thermal contraction in monolayer graphene

    SciTech Connect

    Zha, Xian-Hu; Zhang, Rui-Qin; Lin, Zijing

    2014-08-14

    We investigate the thermal expansion behaviors of monolayer graphene and three configurations of graphene with point defects, namely the replacement of one carbon atom with a boron or nitrogen atom, or of two neighboring carbon atoms by boron-nitrogen atoms, based on calculations using first-principles density functional theory. It is found that the thermal contraction of monolayer graphene is significantly decreased by point defects. Moreover, the corresponding temperature for negative linear thermal expansion coefficient with the maximum absolute value is reduced. The cause is determined to be point defects that enhance the mechanical strength of graphene and then reduce the amplitude and phonon frequency of the out-of-plane acoustic vibration mode. Such defect weakening of graphene thermal contraction will be useful in nanotechnology to diminish the mismatching or strain between the graphene and its substrate.

  8. Molecular Motion and Energy Migration in Polymers.

    DTIC Science & Technology

    1984-12-01

    RD-RIO? 371 MOLECULAR NOTION AND ENERGY MIGRATION IN POLYMERS(U) 1/1 ROYAL INSTITUTION OF GREAT BRITAIN LONDON ( ENGLAND ) D PHILLIPS DEC 94 DRJR37-92...as well. Of course, the extent to which these YH-excitons are localised is not known; probably over 6-7 repeat units . (Fig. 2 sumarises the

  9. Energetics of point defects in {gamma}-TiAl

    SciTech Connect

    Raju, S.; Mohandas, E.; Raghunathan, V.S.

    1996-02-15

    {gamma}TiAl has been receiving a great deal of attention in recent times owing to its industrial importance. This structural intermetallic is a candidate material for high temperature aerospace applications. Therefore, a study of point defect properties is useful in elucidating its physical metallurgy. In this brief communication, the authors discuss the vacancy and antisite defect properties of {gamma}-TiAl.

  10. First-principles investigation of point defect and atomic diffusion in Al2Ca

    NASA Astrophysics Data System (ADS)

    Tian, Xiao; Wang, Jia-Ning; Wang, Ya-Ping; Shi, Xue-Feng; Tang, Bi-Yu

    2017-04-01

    Point defects and atomic diffusion in Al2Ca have been studied from first-principles calculations within density functional framework. After formation energy and relative stability of point defects are investigated, several predominant diffusion processes in Al2Ca are studied, including sublattice one-step mechanism, 3-jump vacancy cycles and antistructure sublattice mechanism. The associated energy profiles are calculated with climbing image nudged elastic band (CI-NEB) method, then the saddle points and activation barriers during atomic diffusion are further determined. The resulted activation barriers show that both Al and Ca can diffuse mainly mediated by neighbor vacancy on their own sublattice. 3-jump cycle mechanism mediated by VCa may make some contribution to the overall Al diffusion. And antistructure (AS) sublattice mechanism can also play an important role in Ca atomic diffusion owing to the moderate activation barrier.

  11. First-principles study on native point defects of cubic cuprite Ag2O

    NASA Astrophysics Data System (ADS)

    Yin, Yuan; Chen, Guangde; Duan, Xiangyang; Ye, Honggang; Jin, Wentao; Zhu, Youzhang; Wu, Yelong

    2016-12-01

    Using the first-principles calculations, we have systematically investigated the atomic configurations, electronic structures, formation energies and transition energies of native point defects in cuprite Ag2O. Under the conditions of Ag-rich, we find that the oxygen vacancy (VO) and the oxygen interstitial (Oi) have the lowest formation energies in p-type and n-type conditions, respectively. Silver vacancy (VAg) acts as a shallow acceptor, which has high formation energy in p-type sample. Oxygen anti-site (OAg) is the most stable state and acts as an acceptor-type point defect in the O-rich conditions. Ag interstitial (Agi) is a shallow donor, which can be formed easily in the Ag-rich conditions. Moreover, we study the band offsets of heterojunction between Ag2O in cuprite structure and ZnO, GaN, and AlN in the wurtzite structure. These results would provide guidance for the experimental studies of point defects in cuprite Ag2O.

  12. Point defects in ZnO: an approach from first principles

    PubMed Central

    Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi; Tanaka, Isao

    2011-01-01

    Recent first-principles studies of point defects in ZnO are reviewed with a focus on native defects. Key properties of defects, such as formation energies, donor and acceptor levels, optical transition energies, migration energies and atomic and electronic structure, have been evaluated using various approaches including the local density approximation (LDA) and generalized gradient approximation (GGA) to DFT, LDA+U/GGA+U, hybrid Hartree–Fock density functionals, sX and GW approximation. Results significantly depend on the approximation to exchange correlation, the simulation models for defects and the post-processes to correct shortcomings of the approximation and models. The choice of a proper approach is, therefore, crucial for reliable theoretical predictions. First-principles studies have provided an insight into the energetics and atomic and electronic structures of native point defects and impurities and defect-induced properties of ZnO. Native defects that are relevant to the n-type conductivity and the non-stoichiometry toward the O-deficient side in reduced ZnO have been debated. It is suggested that the O vacancy is responsible for the non-stoichiometry because of its low formation energy under O-poor chemical potential conditions. However, the O vacancy is a very deep donor and cannot be a major source of carrier electrons. The Zn interstitial and anti-site are shallow donors, but these defects are unlikely to form at a high concentration in n-type ZnO under thermal equilibrium. Therefore, the n-type conductivity is attributed to other sources such as residual impurities including H impurities with several atomic configurations, a metastable shallow donor state of the O vacancy, and defect complexes involving the Zn interstitial. Among the native acceptor-type defects, the Zn vacancy is dominant. It is a deep acceptor and cannot produce a high concentration of holes. The O interstitial and anti-site are high in formation energy and/or are electrically

  13. Point defects in ZnO: an approach from first principles.

    PubMed

    Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi; Tanaka, Isao

    2011-06-01

    Recent first-principles studies of point defects in ZnO are reviewed with a focus on native defects. Key properties of defects, such as formation energies, donor and acceptor levels, optical transition energies, migration energies and atomic and electronic structure, have been evaluated using various approaches including the local density approximation (LDA) and generalized gradient approximation (GGA) to DFT, LDA+U/GGA+U, hybrid Hartree-Fock density functionals, sX and GW approximation. Results significantly depend on the approximation to exchange correlation, the simulation models for defects and the post-processes to correct shortcomings of the approximation and models. The choice of a proper approach is, therefore, crucial for reliable theoretical predictions. First-principles studies have provided an insight into the energetics and atomic and electronic structures of native point defects and impurities and defect-induced properties of ZnO. Native defects that are relevant to the n-type conductivity and the non-stoichiometry toward the O-deficient side in reduced ZnO have been debated. It is suggested that the O vacancy is responsible for the non-stoichiometry because of its low formation energy under O-poor chemical potential conditions. However, the O vacancy is a very deep donor and cannot be a major source of carrier electrons. The Zn interstitial and anti-site are shallow donors, but these defects are unlikely to form at a high concentration in n-type ZnO under thermal equilibrium. Therefore, the n-type conductivity is attributed to other sources such as residual impurities including H impurities with several atomic configurations, a metastable shallow donor state of the O vacancy, and defect complexes involving the Zn interstitial. Among the native acceptor-type defects, the Zn vacancy is dominant. It is a deep acceptor and cannot produce a high concentration of holes. The O interstitial and anti-site are high in formation energy and/or are electrically

  14. Energetics of intrinsic point defects in ZrSiO{sub 4}

    SciTech Connect

    Pruneda, J.M.; Artacho, Emilio

    2005-03-01

    Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs, and antisite defects are obtained. The limit of high concentration of point defects, relevant for the use of this material in nuclear waste immobilization, was studied with a variable lattice relaxation that can simulate the swelling induced by radiation damage. The limit of low concentration of defects is simulated with larger cells and fixed lattice parameters. Using known band offset values at the interface of zircon with silicon, we analyze the foreseeable effect of the defects on the electronic properties of zircon used as gate in metal-oxide-semiconductor devices.

  15. The role of point defects in PbS, PbSe and PbTe: a first principles study

    NASA Astrophysics Data System (ADS)

    Li, Wun-Fan; Fang, Chang-Ming; Dijkstra, Marjolein; van Huis, Marijn A.

    2015-08-01

    Intrinsic defects are of central importance to many physical and chemical processes taking place in compound nanomaterials, such as photoluminescence, accommodation of off-stoichiometry and cation exchange. Here, the role of intrinsic defects in the above mentioned processes inside rock salt (RS) lead chalcogenide systems PbS, PbSe and PbTe (PbX) was studied systematically using first principles density functional theory. Vacancy, interstitial, Schottky and Frenkel defects were considered. Rock salt PbO was included for comparison. The studied physical properties include defect formation energy, local geometry relaxation, Bader charge analysis, and electronic structure. The defect formation energies show that monovacancy defects and Schottky defects are favoured over interstitial and Frenkel defects. Schottky dimers, where the cation vacancy and anion vacancy are adjacent to each other, have the lowest defect formation energies at 1.27 eV, 1.29 eV and 1.21 eV for PbS, PbSe and PbTe, respectively. Our results predict that a Pb monovacancy gives rise to a shallow acceptor state, while an X vacancy generates a deep donor state, and Schottky defects create donor-acceptor pairs inside the band gap. The surprisingly low formation energy of Schottky dimers suggests that they may play an important role in cation exchange processes, in contrast to the current notion that only single point defects migrate during cation exchange.

  16. The role of point defects in PbS, PbSe and PbTe: a first principles study.

    PubMed

    Li, Wun-Fan; Fang, Chang-Ming; Dijkstra, Marjolein; van Huis, Marijn A

    2015-09-09

    Intrinsic defects are of central importance to many physical and chemical processes taking place in compound nanomaterials, such as photoluminescence, accommodation of off-stoichiometry and cation exchange. Here, the role of intrinsic defects in the above mentioned processes inside rock salt (RS) lead chalcogenide systems PbS, PbSe and PbTe (PbX) was studied systematically using first principles density functional theory. Vacancy, interstitial, Schottky and Frenkel defects were considered. Rock salt PbO was included for comparison. The studied physical properties include defect formation energy, local geometry relaxation, Bader charge analysis, and electronic structure. The defect formation energies show that monovacancy defects and Schottky defects are favoured over interstitial and Frenkel defects. Schottky dimers, where the cation vacancy and anion vacancy are adjacent to each other, have the lowest defect formation energies at 1.27 eV, 1.29 eV and 1.21 eV for PbS, PbSe and PbTe, respectively. Our results predict that a Pb monovacancy gives rise to a shallow acceptor state, while an X vacancy generates a deep donor state, and Schottky defects create donor-acceptor pairs inside the band gap. The surprisingly low formation energy of Schottky dimers suggests that they may play an important role in cation exchange processes, in contrast to the current notion that only single point defects migrate during cation exchange.

  17. ANALYSIS OF THE ANISOTROPY OF POINT DEFECT DIFFUSION IN HCP Zr

    SciTech Connect

    Samolyuk, German D; Barashev, Alexander V; Golubov, Stanislav I; Osetskiy, Yury N; Stoller, Roger E

    2014-01-01

    A combination of density functional theory (DFT), kinetic Monte Carlo and mean-field rate theory is applied to analyze point defect migration and its effect on the observed growth of hcp Zr under 1 MeV electron irradiation. DFT is used to study stability of various configurations of vacancies and self-interstitial atoms (SIAs) and migration barriers. The data are used in kinetic Monte Carlo modelling of defect diffusion at different temperatures. It is found that both defects exhibit anisotropic diffusion, predominantly parallel to the basal planes. The ratio of diffusion coefficients parallel and perpendicular to the basal planes is found to be higher for vacancies as compared to SIAs at temperatures below ~600K. This raises doubts that the observed radiation growth in Zr irradiated with 1 MeV electrons, namely positive strains in prismatic and negative strains in basal directions, and void alignment along basal planes, can be accounted for by the anisotropy of point defect diffusion, which predicts opposite strain signs. It is speculated that formation of small SIA clusters with higher diffusion anisotropy may be responsible for the experimental observations.

  18. Impact of Point Defects on Electronic Structure in Y₂Ti₂O₇

    SciTech Connect

    Xiao, Haiyan Y.; Zhang, Yanwen; Weber, William J.

    2012-06-13

    With many technologies and applications downscaling to nanometer dimensions, the influence of single point defects on electronic structure has shown an increasingly profound impact on optical and electrical properties, and advancing fundamental understanding is critical to defect engineering and control of materials properties. In the present study, first-principles calculations based on density functional theory (DFT) are carried out to study the effects of Ti point defects on the electronic structure of Y₂Ti₂O₇. In the literature, it has been demonstrated that conventional DFT tends to produce delocalized holes and electrons in defective oxide materials due to insufficient cancellation of the self-interaction energy and underestimation of the band gap, which results in an incorrect description of the electronic structure of the system. In an effort to better understand the accuracy of DFT in describing the behavior of Y₂Ti₂O₇ with point defects, the calculated results obtained from DFT and DFT+U methods are compared, including the geometrical distortion, the localization of the defect states and the position of the defect levels in the band gap. Using DFT, distorted geometries around the Ti vacancy and interstitial are found, along with localized oxygen holes and Ti electrons, both of which compare well with the DFT+U results, suggesting that the conventional DFT can be used to describe the localization of the Ti defects in Y₂Ti₂O₇. One major difference in the DFT and DFT+U calculations is the energy position of the defect levels, for which DFT+U results in the states positioned deep in the band gap. Since the DFT+U method suffers from the dependence of the results on the empirical parameter U and no experimental results on the energy position of the defect states are available to tune this U value, care must be taken in applying DFT+U to electronic structure calculations of Y₂Ti₂O₇ with point defects. Based on the DFT method, the most

  19. Reversal of helicoidal twist handedness near point defects of confined chiral liquid crystals

    NASA Astrophysics Data System (ADS)

    Ackerman, Paul J.; Smalyukh, Ivan I.

    2016-05-01

    Handedness of the director twist in cholesteric liquid crystals is commonly assumed to be the same throughout the medium, determined solely by the chirality of constituent molecules or chiral additives, albeit distortions of the ground-state helicoidal configuration often arise due to the effects of confinement and external fields. We directly probe the twist directionality of liquid crystal director structures through experimental three-dimensional imaging and numerical minimization of the elastic free energy and show that spatially localized regions of handedness opposite to that of the chiral liquid crystal ground state can arise in the proximity of twisted-soliton-bound topological point defects. In chiral nematic liquid crystal confined to a film that has a thickness less than the cholesteric pitch and perpendicular surface boundary conditions, twisted solitonic structures embedded in a uniform unwound far-field background with chirality-matched handedness locally relieve confinement-imposed frustration and tend to be accompanied by point defects and smaller geometry-required, energetically costly regions of opposite twist handedness. We also describe a spatially localized structure, dubbed a "twistion," in which a twisted solitonic three-dimensional director configuration is accompanied by four point defects. We discuss how our findings may impinge on the stability of localized particlelike director field configurations in chiral and nonchiral liquid crystals.

  20. A computational framework for automation of point defect calculations

    DOE PAGES

    Goyal, Anuj; Gorai, Prashun; Peng, Haowei; ...

    2017-01-13

    We have developed a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory. Furthermore, the framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. This package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

  1. Point defect balance in epitaxial GaSb

    SciTech Connect

    Segercrantz, N. Slotte, J.; Makkonen, I.; Kujala, J.; Tuomisto, F.; Song, Y.; Wang, S.

    2014-08-25

    Positron annihilation spectroscopy in both conventional and coincidence Doppler broadening mode is used for studying the effect of growth conditions on the point defect balance in GaSb:Bi epitaxial layers grown by molecular beam epitaxy. Positron annihilation characteristics in GaSb are also calculated using density functional theory and compared to experimental results. We conclude that while the main positron trapping defect in bulk samples is the Ga antisite, the Ga vacancy is the most prominent trap in the samples grown by molecular beam epitaxy. The results suggest that the p–type conductivity is caused by different defects in GaSb grown with different methods.

  2. Point defects quenched in NiAl and related intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Fan, Jiawen

    1991-08-01

    Point defects in the highly ordered B2 compounds NiAl, CoAl and FeAl were studied using the perturbed gamma-gamma angular correlations (PAC) technique. Quadrupole interactions detected at dilute In-111 probes on Al sites in NiAl and CoAl were identified with complexes containing one or two vacancies in the first atomic shell. Measurements on rapidly quenched NiAl and CoAl exhibited increases in site fractions of vacancy-probe complexes caused by formation of thermal defects. Site fractions were analyzed using the law of mass action to obtain absolute vacancy concentrations. PAC is shown to be a powerful new technique for the quantitative study of equilibrium defects in solids. For NiAl, the vacancy concentration quenched-in from a given temperature was found to be independent of composition over the range 50.4 to 53.5 at. pct. Ni, identifying the Schottky defect (vacancy pair) as the dominant equilibrium defect, and ruling out the so-called triple defect. Formation energies and entropies of Schottky pairs were determined to be 2.66(8) and 3.48(12) eV, and 12(1) and 17(2) k sub B, respectively, for NiAl and CoAl. The entropies suggest huge vacancy concentrations, 13 pct. at the melting temperatures of NiAl and CoAl. Migration energies of Ni and Co vacancies were found to be 1.8(2) and 2.5(2) eV, respectively. FeAl exhibited complex behavior. A low temperature regime was detected in NiAl and CoAl within which vacancies are mobile but do not anneal out, so that the vacancy concentration remains constant. In NiAl, this 'bottleneck' regime extends from 350 to 700 C. Vacancies were found to be bound to the In probes with an energy very close to 0.20 eV in NiAl and CoAl. An explanation of the bottleneck is proposed in terms of saturation of all lattice sinks. This annealing bottleneck should exist in a wide range of intermetallic compounds when there is a sufficiently high vacancy concentration.

  3. Stacking faults and lamellar twins with intrinsic point defects in poly-crystalline CdTe analyzed by density functional theory

    NASA Astrophysics Data System (ADS)

    Buurma, Christopher; Chan, Maria; Pauluaskas, Tadas; Klie, Robert; Sivananthan, Sivalingam; DOE Bridge Project Collaboration

    2014-03-01

    Polycrystalline CdTe is a prominent photovoltaic material with proven industry success. To develop the next generation of thin film CdTe solar cells, higher open-circuit voltages and longer minority carrier lifetimes must be achieved. Playing a major role in doping, defect migration, recombination, and current transport are grain boundaries and other extended defects within grains of poly-crystalline CdTe. Commonly observed with STEM in CdTe are twins and stacking faults that extend throughout the entire grain. These twins can appear as lamellar repeating twins, or as single column stacking faults occurring in repetition near that of a Wurtzite structure. In this talk, we will use first principles density functional theory to investigate the thermodynamics and electronic structures such structures observed in STEM. The interaction energetics between adjacent twins and sets of twins are investigated. We will also investigate the likelihood of formation of neutral and charged native point defects in and near these extended defect structures. Binding energies of multiple point defects near such structures are also revealed. Implications towards PV efficiencies are discussed.

  4. Calculation studies on point defects in perovskite solar cells

    NASA Astrophysics Data System (ADS)

    Han, Dan; Dai, Chenmin; Chen, Shiyou

    2017-01-01

    The close-to-optimal band gap, large absorption coefficient, low manufacturing cost and rapid increase in power conversion efficiency make the organic-inorganic hybrid halide (CH3NH3PbI3) and related perovskite solar cells very promising for commercialization. The properties of point defects in the absorber layer semiconductors have important influence on the photovoltaic performance of solar cells, so the investigation on the defect properties in the perovskite semiconductors is necessary for the optimization of their photovoltaic performance. In this work, we give a brief review to the first-principles calculation studies on the defect properties in a series of perovskite semiconductors, including the organic-inorganic hybrid perovskites and inorganic halide perovskites. Experimental identification of these point defects and characterization of their properties are called for. Project supported by the National Natural Science Foundation of China (No. 61574059), the Shanghai Rising-Star Program (No. 14QA1401500), the Shu-Guang Program (15SG20), and the CC of ECNU.

  5. Influence of point defects on grain boundary mobility in bcc tungsten.

    PubMed

    Borovikov, Valery; Tang, Xian-Zhu; Perez, Danny; Bai, Xian-Ming; Uberuaga, Blas P; Voter, Arthur F

    2013-01-23

    Atomistic computer simulations were performed to study the influence of radiation-induced damage on grain boundary (GB) sliding processes in bcc tungsten (W), the divertor material in the ITER tokamak and the leading candidate for the first wall material in future fusion reactors. In particular, we calculated the average sliding-friction force as a function of the number of point defects introduced into the GB for a number of symmetric tilt GBs. In all cases the average sliding-friction force at fixed shear strain rate depends on the number of point defects introduced into the GB, and in many cases introduction of these defects reduces the average sliding-friction force by roughly an order of magnitude. We have also observed that as the number of interstitials in the GB is varied, the direction of the coupled GB motion sometimes reverses, causing the GB to migrate in the opposite direction under the same applied shear stress. This could be important in the microstructural evolution of polycrystalline W under the harsh radiation environment in a fusion reactor, in which high internal stresses are present and frequent collision cascades generate interstitials and vacancies.

  6. Tungsten Cluster Migration on Nanoparticles: Minimum Energy Pathway and Migration Mechanism

    SciTech Connect

    Chen, Dong; Hu, Wangyu; Gao, Fei; Deng, Huiqiu; Sun, Lixian

    2011-03-02

    Transition state searches have been employed to investigate the migration mechanisms of W clusters on W nanoparticles, and to determine the corresponding migration energies for the possible migration paths of these clusters. The tungsten clusters containing up to four adatoms are found to prefer 2D-compact structures with relatively low binding energies. The effect of interface and vertex regions on the migration behavior of the clusters is significantly strong, as compared to that of nanoparticle size. The migration mechanisms are quite different when the clusters are located at the center of the nanoparticle and near the interface or vertex areas. Near the interfaces and vertex areas, the substrate atoms tend to participate in the migration processes of the clusters, and can join the adatoms to form a larger cluster or lead to the dissociation of a cluster via the exchange mechanism, which results in the adatom crossing the facets. The lowest energy paths are used to be determined the energy barriers for W cluster migrations (from 1- to 4-atoms) on the facets, edges and vertex regions. The calculated energy barriers for the trimers suggest that the concerted migration is more probable than the successive jumping of a single adatom in the clusters. In addition, it of interest to note that the dimer shearing is a dominant migration mechanism for the tetramer, but needs to overcome a relatively higher migration energy than other clusters.

  7. Application of ab-initio Methods to Grain Boundaries and Point Defects for Poly-CdTe Solar Cells

    NASA Astrophysics Data System (ADS)

    Buurma, Christopher

    CdTe is a material well-suited to solar cell applications due to its 1.5 eV direct bandgap and high optical absorption. To meet energy demands, CdTe solar cells must be produced at a low-cost and with high throughput which often demands the use of non-ideal polycrystalline CdTe. As a result of careful process control, current thin-film poly-CdTe cells have been shown to be somewhat defect tolerant with proven industry success. Yet despite this success poly-CdTe cells are still far from their predicted Shockley-Queisser theoretical limits. The next generation cells must demonstrate higher open-circuit voltages, fill factors, and longer minority carrier lifetimes. Playing a major role in doping, defect migration, carrier recombination, and current transport are 2D extended defects both within grains and between grains as grain boundaries (GBs). A further understanding of these defects is needed which exhibit either high symmetry such as the CSL structures or those mixed or random GBs with low symmetry. Their corresponding formation and electronic behavior will be needed to develop methods to mitigate their effects and instead promote higher doping with less minority carrier recombination. Predictions and guidance on electronic and thermodynamic properties can be obtained from model atomic structures within the framework of ab-initio density-functional theory. Bulk point defect formation energies were determined for comparison to calculations of point defects along GB structures. Model atomic structures of GBs can also be created rapidly and over a wide parameter space using the Grain Boundary Genie code developed for this project. Commonly observed low-angle and special coincident grain boundaries structures were created and a subset relaxed to determine their local strain environment and interfacial energy with for comparison to STEM observations. Additionally, a series of random angle or 'mixed' grain boundaries were created and investigated corresponding to

  8. Native point defects in CaCu3Ti4O12

    NASA Astrophysics Data System (ADS)

    Delugas, P.; Alippi, P.; Raineri, V.

    2010-02-01

    We report first principles computations on native point defects in CCTO. Vacancies present a general high formation energy, their concentration never exceed 1016 cm-3. Oxygen vacancies present stable positive charge states and are thus able to act as donor. Copper vacancies present instead stable negative charge states and are thus potential native acceptors for the material. As to anti-sites, the CuCa defect results to be the energetically favorite in most of the possible conditions, and may reach concentrations as high as 1019 cm-3.

  9. Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

    DOE PAGES

    Olson, Derek; Shapeev, Alexander V.; Bochev, Pavel B.; ...

    2015-11-16

    Here, we formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Application of a potential-based atomistic model near the defect core enables accurate simulation of the defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the atomistic and continuum force balance equations acting independently in their domains. We prove that the optimization problem is well-posed and establish error estimates.

  10. Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

    SciTech Connect

    Olson, Derek; Shapeev, Alexander V.; Bochev, Pavel B.; Luskin, Mitchell

    2015-11-16

    Here, we formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Application of a potential-based atomistic model near the defect core enables accurate simulation of the defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the atomistic and continuum force balance equations acting independently in their domains. We prove that the optimization problem is well-posed and establish error estimates.

  11. Point Defects in Two-Dimensional Layered Semiconductors: Physics and Its Applications

    NASA Astrophysics Data System (ADS)

    Suh, Joonki

    Recent advances in material science and semiconductor processing have been achieved largely based on in-depth understanding, efficient management and advanced application of point defects in host semiconductors, thus finding the relevant techniques such as doping and defect engineering as a traditional scientific and technological solution. Meanwhile, two- dimensional (2D) layered semiconductors currently draw tremendous attentions due to industrial needs and their rich physics at the nanoscale; as we approach the end of critical device dimensions in silicon-based technology, ultra-thin semiconductors have the potential as next- generation channel materials, and new physics also emerges at such reduced dimensions where confinement of electrons, phonons, and other quasi-particles is significant. It is therefore rewarding and interesting to understand and redefine the impact of lattice defects by investigating their interactions with energy/charge carriers of the host matter. Potentially, the established understanding will provide unprecedented opportunities for realizing new functionalities and enhancing the performance of energy harvesting and optoelectronic devices. In this thesis, multiple novel 2D layered semiconductors, such as bismuth and transition- metal chalcogenides, are explored. Following an introduction of conventional effects induced by point defects in semiconductors, the related physics of electronically active amphoteric defects is revisited in greater details. This can elucidate the complication of a two-dimensional electron gas coexisting with the topological states on the surface of bismuth chalcogenides, recently suggested as topological insulators. Therefore, native point defects are still one of the keys to understand and exploit topological insulators. In addition to from a fundamental science point of view, the effects of point defects on the integrated thermal-electrical transport, as well as the entropy-transporting process in

  12. Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments

    SciTech Connect

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

    2015-08-08

    Using molecular dynamics simulations, we elucidate irradiation-induced point defect evolution in fcc pure Ni, Ni0.5Fe0.5, and Ni0.8Cr0.2 solid solution alloys. We find that irradiation-induced interstitials form dislocation loops that are of 1/3 <111>{111}-type, consistent with our experimental results. While the loops are formed in all the three materials, the kinetics of formation is considerably slower in NiFe and NiCr than in pure Ni, indicating that defect migration barriers and extended defect formation energies could be higher in the alloys than pure Ni. As a result, while larger size clusters are formed in pure Ni, smaller and more clusters are observed in the alloys. The vacancy diffusion occurs at relatively higher temperatures than interstitials, and their clustering leads to formation of stacking fault tetrahedra, also consistent with our experiments. The results also show that the surviving Frenkel pairs are composition-dependent and are largely Ni dominated.

  13. Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments

    DOE PAGES

    Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke; ...

    2015-08-08

    Using molecular dynamics simulations, we elucidate irradiation-induced point defect evolution in fcc pure Ni, Ni0.5Fe0.5, and Ni0.8Cr0.2 solid solution alloys. We find that irradiation-induced interstitials form dislocation loops that are of 1/3 <111>{111}-type, consistent with our experimental results. While the loops are formed in all the three materials, the kinetics of formation is considerably slower in NiFe and NiCr than in pure Ni, indicating that defect migration barriers and extended defect formation energies could be higher in the alloys than pure Ni. As a result, while larger size clusters are formed in pure Ni, smaller and more clusters are observedmore » in the alloys. The vacancy diffusion occurs at relatively higher temperatures than interstitials, and their clustering leads to formation of stacking fault tetrahedra, also consistent with our experiments. The results also show that the surviving Frenkel pairs are composition-dependent and are largely Ni dominated.« less

  14. Helium and point defect accumulation: (i) microstructure and mechanical behaviour

    NASA Astrophysics Data System (ADS)

    Schäublin, Robin; Henry, Jean; Dai, Yong

    2008-04-01

    Ferritic/martensitic (F/M) steels are good candidate structural materials for the future fusion reactors and spallation sources. However, irradiation of steels is known to produce hardening, loss of ductility, shift in ductile to brittle transition temperature (DBTT) and reduction of fracture toughness and creep resistance starting at low doses. Helium (He), produced by transmutation during the irradiation, also impacts mechanical properties. Numerous experimental and theoretical studies on the evolution of the microstructure of steels under irradiation have been conducted until now. We review the effect of irradiation-induced point defects and in particular of He on the mechanical properties of F/M steels. To cite this article: R. Schäublin et al., C. R. Physique 9 (2008).

  15. Interaction between helium and intrinsic point defects in 3C-SiC single crystal

    NASA Astrophysics Data System (ADS)

    Sun, Dan; Li, Ruihuan; Ding, Jianhua; Zhang, Pengbo; Wang, Yuanyuan; Zhao, Jijun

    2017-06-01

    Silicon carbide (SiC) is a candidate structural material for fission and fusion reactors as well as an important wide band-gap semiconductor for electronic devices. Using first-principles calculations, we systemically investigate the energetics and stability of helium (He) atoms and intrinsic point defects inside single-crystalline 3C-SiC. We find that the formation energy of interstitial He is lower than those of point defects. Inside 3C-SiC, the He-C interaction is stronger than He-Si. Hence, the interstitial He atom in the Si tetrahedral site has a stronger interaction with the six C atoms in the second nearest neighbor than the four nearest neighboring Si atoms. For interstitial He atoms, the equilibrium He-He distance is about 1.81 Å with a weak attraction of 0.09 eV. According to the binding energies of Hen (n = 2-4) clusters, He interstitials can form He bubbles without involving other types of structural defects. Moreover, a Si (C) monovacancy can accommodate up to 11 (9) He atoms. The Hen clusters trapped in the Si or C monovacancy induce large internal pressure in the order of magnitude of GPa and thus facilitate the creation of a new vacancy at the nearby lattice site.

  16. Point Defects in Binary Laves-Phase Alloys

    SciTech Connect

    Liaw, P.K.; Liu, C.T.; Pike, L.M.; Zhu, J.H.

    1999-01-11

    Point defects in the binary C15 NbCrQ and NbCoz, and C 14 NbFe2 systems on both sides of stoichiometry were studied by both bulk density and X-ray Iattiee parameter measurements. It was found that the vacancy concentrations in these systems after quenching from 1000"C are essentially zero. The constitutional defects on both sides of stoichiometry for these systems were found to be of the anti-site type in comparison with the model predictions. Thermal vacancies exhibiting a maximum at the stoichiometric composition were obtained in NbCr2 Laves phase alloys after quenching from 1400"C. However, there are essentially no thermal vacancies in NbFe2 alloys after quenching from 1300oC. Anti-site hardening was found on both sides of stoichiometry for all the tie Laves phase systems studied, while the thermal vacancies in NbCr2 alloys quenched from 1400'C were found to soften the Laves phase. The anti-site hardening of the Laves phases is similar to that of the B2 compounds and the thermal vacancy softening is unique to the Laves phase. Neither the anti-site defects nor the thermal vacancies affect the fracture toughness of the Laves phases significantly.

  17. Experimental Determination of Metal Fuel Point Defect Parameters

    SciTech Connect

    Fluss, M J; McCall, S

    2008-06-03

    Nuclear metallic fuels are one of many options for advanced nuclear fuel cycles because they provide dimensional stability, mechanical integrity, thermal efficiency, and irradiation resistance while the associated pyro-processing is technically relevant to concerns about proliferation and diversion of special nuclear materials. In this presentation we will discuss recent success that we have had in studying isochronal annealing of damage cascades in Pu and Pu(Ga) arising from the self-decay of Pu as well as the annealing characteristics of noninteracting point defect populations produced by ion accelerator irradiation. Comparisons of the annealing properties of these two populations of defects arising from very different source terms are enlightening and point to complex defect and mass transport properties in the plutonium specimens which we are only now starting to understand as a result of many follow-on studies. More importantly however, the success of these measurements points the way to obtaining important mass transport parameters for comparison with theoretical predictions or to use directly in existing and future materials modeling of radiation effects in nuclear metallic fuels. The way forward on such measurements and the requisite theory and modeling will be discussed.

  18. Point Defects in Binary Laves-Phase Alloys

    SciTech Connect

    Liaw, P.K.; Liu, C.T.; Pike, L.M.; Zhu, J.H.

    1998-11-30

    Point defect mechanisms in the binary C15 NbCr{sub 2} and NbCo{sub 2}, and C14 NbFe{sub 2} systems on both sides of stoichiometry was studied and clarified by both bulk density and X-ray lattice parameter measurements. It was found that the vacancy concentrations in these systems after quenching from 1000 C are essentially zero. The constitutional defects on both sides of stoichiometry for these systems were found to be of the anti-site type in comparison with the model predictions. However, thermal vacancies exhibiting a maximum at the stoichiometric composition were obtained in NbCr{sub 2} laves phase alloys after quenching from 1400 C. These could be completely eliminated by annealing at 1000 C. Anti-site hardening was found on both sides of stoichiometry for all three Laves phase systems studied. Furthermore, the thermal vacancies in NbCr{sub 2} alloys after quenching from 1400 C were found to soften the Laves phase. The anti-site hardening of the Laves phases is similar to that of the B2 compounds, while the thermal vacancy softening is unique to the Laves phase. Both the anti-site defects and thermal vacancies do not significantly affect the fracture toughness of the Laves phases.

  19. Positron spectroscopy of point defects in the skyrmion-lattice compound MnSi

    PubMed Central

    Reiner, Markus; Bauer, Andreas; Leitner, Michael; Gigl, Thomas; Anwand, Wolfgang; Butterling, Maik; Wagner, Andreas; Kudejova, Petra; Pfleiderer, Christian; Hugenschmidt, Christoph

    2016-01-01

    Outstanding crystalline perfection is a key requirement for the formation of new forms of electronic order in a vast number of widely different materials. Whereas excellent sample quality represents a standard claim in the literature, there are, quite generally, no reliable microscopic probes to establish the nature and concentration of lattice defects such as voids, dislocations and different species of point defects on the level relevant to the length and energy scales inherent to these new forms of order. Here we report an experimental study of the archetypical skyrmion-lattice compound MnSi, where we relate the characteristic types of point defects and their concentration to the magnetic properties by combining different types of positron spectroscopy with ab-initio calculations and bulk measurements. We find that Mn antisite disorder broadens the magnetic phase transitions and lowers their critical temperatures, whereas the skyrmion lattice phase forms for all samples studied underlining the robustness of this topologically non-trivial state. Taken together, this demonstrates the unprecedented sensitivity of positron spectroscopy in studies of new forms of electronic order. PMID:27388948

  20. Interaction of Ti and Cr atoms with point defects in bcc vanadium: A DFT study

    NASA Astrophysics Data System (ADS)

    Boev, A. O.; Aksyonov, D. A.; Kartamyshev, A. I.; Maksimenko, V. N.; Nelasov, I. V.; Lipnitskii, A. G.

    2017-08-01

    The development of low-swelling radiation-resistant alloys is vital for the creation of reliable fusion reactors. In this article, we revisit the long-standing problem of very low radiation swelling in V-Ti-Cr alloys by means of DFT calculations. In particular, we study double and triple interactions of point defects such as solutes, vacancies and self-interstitial atoms in bcc V. According to our results titanium atom and vacancy are strongly attracted and in addition to pairs form highly stable triple Ti-Vacancy-Ti complexes, which are absent in the case of chromium. By using an analytic model of void growth and using calculated binding energies of point defect complexes in bcc vanadium we obtain three orders of magnitude reduction of swelling rate due to the formation of Ti-Vacancy-Ti complexes, which allows to explain experimental observations. Finally, we explain the causes of the strong attraction between titanium and vacancy using geometry and electronic structure analysis.

  1. Positron spectroscopy of point defects in the skyrmion-lattice compound MnSi

    NASA Astrophysics Data System (ADS)

    Reiner, Markus; Bauer, Andreas; Leitner, Michael; Gigl, Thomas; Anwand, Wolfgang; Butterling, Maik; Wagner, Andreas; Kudejova, Petra; Pfleiderer, Christian; Hugenschmidt, Christoph

    2016-07-01

    Outstanding crystalline perfection is a key requirement for the formation of new forms of electronic order in a vast number of widely different materials. Whereas excellent sample quality represents a standard claim in the literature, there are, quite generally, no reliable microscopic probes to establish the nature and concentration of lattice defects such as voids, dislocations and different species of point defects on the level relevant to the length and energy scales inherent to these new forms of order. Here we report an experimental study of the archetypical skyrmion-lattice compound MnSi, where we relate the characteristic types of point defects and their concentration to the magnetic properties by combining different types of positron spectroscopy with ab-initio calculations and bulk measurements. We find that Mn antisite disorder broadens the magnetic phase transitions and lowers their critical temperatures, whereas the skyrmion lattice phase forms for all samples studied underlining the robustness of this topologically non-trivial state. Taken together, this demonstrates the unprecedented sensitivity of positron spectroscopy in studies of new forms of electronic order.

  2. Ab initio theory of optical transitions of point defects in SiO2

    NASA Astrophysics Data System (ADS)

    Pacchioni, Gianfranco; Ierańo, Gianluigi

    1998-01-01

    We report the results of high-level quantum-mechanical calculations on the optical transitions of a series of point defects in α quartz. We determined all electron-configuration-interaction wave functions for cluster models of the following bulk defects: neutral oxygen vacancy, ≡Si-Si≡, oxygen divacancy, ≡Si-Si-Si≡, dicoordinated Si, =Si:, E' center, ≡Si• +Si≡, hydride group, ≡Si-H, peroxyl linkage, ≡Si-O-O-Si≡, peroxyl radical, ≡Si-O-O•, nonbridging oxygen hole center, ≡Si-O•, and silanol group ≡Si-OH. The computed transition energies and intensities have been compared with the observed absorption bands of defective silica and with the electronic transitions of molecular analogs when available. When a direct comparison of computed and experimental data is possible, a very good agreement is found. The results form the basis for a well-grounded assignment of the optical transitions of point defects in α quartz and amorphous silica.

  3. Estimation of the temperature dependent interaction between uncharged point defects in Si

    SciTech Connect

    Kamiyama, Eiji; Vanhellemont, Jan; Sueoka, Koji

    2015-01-15

    A method is described to estimate the temperature dependent interaction between two uncharged point defects in Si based on DFT calculations. As an illustration, the formation of the uncharged di-vacancy V{sub 2} is discussed, based on the temperature dependent attractive field between both vacancies. For that purpose, all irreducible configurations of two uncharged vacancies are determined, each with their weight given by the number of equivalent configurations. Using a standard 216-atoms supercell, nineteen irreducible configurations of two vacancies are obtained. The binding energies of all these configurations are calculated. Each vacancy is surrounded by several attractive sites for another vacancy. The obtained temperature dependent of total volume of these attractive sites has a radius that is closely related with the capture radius for the formation of a di-vacancy that is used in continuum theory. The presented methodology can in principle also be applied to estimate the capture radius for pair formation of any type of point defects.

  4. 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.

  5. Mechanisms of radiation-induced viscous flow: role of point defects.

    PubMed

    Mayr, S G; Ashkenazy, Y; Albe, K; Averback, R S

    2003-02-07

    Mechanisms of radiation-induced flow in amorphous solids have been investigated using molecular dynamics computer simulations. It is shown for a model glass system, CuTi, that the radiation-induced flow is independent of recoil energy between 100 eV and 10 keV when compared on the basis of defect production and that there is a threshold energy for flow of approximately 10 eV. Injection of interstitial- and vacancylike defects induces the same amount of flow as the recoil events, indicating that point-defect-like entities mediate the flow process, even at 10 K. Comparisons of these results with experiments and thermal spike models are made.

  6. Mechanisms of Radiation-Induced Viscous Flow: Role of Point Defects

    NASA Astrophysics Data System (ADS)

    Mayr, S. G.; Ashkenazy, Y.; Albe, K.; Averback, R. S.

    2003-02-01

    Mechanisms of radiation-induced flow in amorphous solids have been investigated using molecular dynamics computer simulations. It is shown for a model glass system, CuTi, that the radiation-induced flow is independent of recoil energy between 100eV and 10keV when compared on the basis of defect production and that there is a threshold energy for flow of ≈10 eV. Injection of interstitial- and vacancylike defects induces the same amount of flow as the recoil events, indicating that point-defect-like entities mediate the flow process, even at 10K. Comparisons of these results with experiments and thermal spike models are made.

  7. Beam splitting at the output of photonic crystal waveguides with discrete surface point defects.

    PubMed

    Wang, Qi; Zhang, Lanlan; Li, Qi

    2010-11-08

    With the method of adding two point defects on modulated surface, novel photonic crystal (PC) waveguide-based beam splitters were presented. The modulated surface layer supports surface states, and introduced discrete point defects can serve as discrete light emitters. The finite-difference time-domain (FDTD) simulations show that the number of beams is sensitive to the distance of two point defects. By adjusting the positions of the point defects, 1-to-N beam splitters can be realized. These simple, easy-to-fabricate and controllable structures have important potential applications in integrated optical circuits.

  8. Modeling abnormal strain states in ferroelastic systems: the role of point defects.

    PubMed

    Wang, Dong; Wang, Yunzhi; Zhang, Zhen; Ren, Xiaobing

    2010-11-12

    Recent experiments have revealed a rich variety of strain states in doped ferroelastic systems. We study the origin of two abnormal strain states; precursory tweed and strain glass, and their relationship with the well-known austenite and martensite (the para- and ferroelastic states). A Landau free energy model is proposed, which assumes that point defects alter the global thermodynamic stability of martensite and create local lattice distortions that interact with the strain order parameters and break the symmetry of the Landau potential. Phase field simulations based on the model have predicted all the important signatures of a strain glass found in experiment. Moreover, the generic "phase diagram" constructed from the simulation results shows clearly the relationships among all the strain states, which agrees well with experimental measurements.

  9. Can Point Defects in Surfaces in Solution be Atomically Resolved by Atomic Force Microscopy?

    NASA Astrophysics Data System (ADS)

    Reischl, Bernhard; Raiteri, Paolo; Gale, Julian D.; Rohl, Andrew L.

    2016-11-01

    While the atomic force microscope (AFM) is able to image mineral surfaces in solution with atomic resolution, so far, it has been a matter of debate whether imaging point defects is also possible under these conditions. The difficulties stem from the limited knowledge of what types of defects may be stable in the presence of an AFM tip, as well as from the complicated imaging mechanism involving interactions between hydration layers over the surface and around the tip apex. Here, we present atomistic molecular dynamics and free energy calculations of the AFM imaging of vacancies and ionic substitutions in the calcite (10 1 ¯ 4 ) surface in water, using a new silica AFM tip model. Our results indicate that both calcium and carbonate vacancies, as well as a magnesium substitution, could be resolved in an AFM experiment, albeit with different imaging mechanisms.

  10. Strong spin-orbit splitting and magnetism of point defect states in monolayer WS2

    NASA Astrophysics Data System (ADS)

    Li, Wun-Fan; Fang, Changming; van Huis, Marijn A.

    2016-11-01

    The spin-orbit coupling (SOC) effect has been known to be profound in monolayer pristine transition metal dichalcogenides (TMDs). Here we show that point defects, which are omnipresent in the TMD membranes, exhibit even stronger SOC effects and change the physics of the host materials drastically. In this article we chose the representative monolayer WS2 slabs from the TMD family together with seven typical types of point defects including monovacancies, interstitials, and antisites. We calculated the formation energies of these defects, and studied the effect of spin-orbit coupling (SOC) on the corresponding defect states. We found that the S monovacancy (VS) and S interstitial (adatom) have the lowest formation energies. In the case of VS and both of the WS and WS 2 antisites, the defect states exhibit strong splitting up to 296 meV when SOC is considered. Depending on the relative position of the defect state with respect to the conduction band minimum (CBM), the hybrid functional HSE will either increase the splitting by up to 60 meV (far from CBM), or decrease the splitting by up to 57 meV (close to CBM). Furthermore, we found that both the WS and WS 2 antisites possess a magnetic moment of 2 μB localized at the antisite W atom and the neighboring W atoms. The dependence of SOC on the orientation of the magnetic moment for the WS and WS 2 antisites is discussed. All these findings provide insights in the defect behavior under SOC and point to possibilities for spintronics applications for TMDs.

  11. Second workshop role of point defects/defect complexes in silicon device fabrication

    SciTech Connect

    Not Available

    1992-01-01

    Abstracts are presented of 24 papers, arranged under the following session/panel headings: defects and impurities in commercial photovoltaic Si substrates, point defects and point defect processes, impurity gettering for Si solar cells, gettering in Si solar cells, and passivation of impurities and defects.

  12. Point defect absorption by grain boundaries in α -iron by atomic density function modeling

    NASA Astrophysics Data System (ADS)

    Kapikranian, O.; Zapolsky, H.; Patte, R.; Pareige, C.; Radiguet, B.; Pareige, P.

    2015-12-01

    Using the atomic density function theory (ADFT), we examine the point defect absorption at [110] symmetrical tilt grain boundaries in body-centered cubic iron. It is found that the sink strength strongly depends on misorientation angle. We also show that the ADFT is able to reproduce reasonably well the elastic properties and the point defect formation volume in α -iron.

  13. Intrinsic point defects and their interaction with impurities in mono-crystalline zinc oxide

    NASA Astrophysics Data System (ADS)

    Svensson, Bengt G.

    2015-03-01

    Zinc oxide (ZnO) is a direct and wide band-gap semiconductor with several attractive features, like an exciton binding energy of ~ 60 meV, for light emitting devices, photovoltaics and spintronics. In the past decade, ZnO has received tremendous attention by the semiconductor physics community and many challenging issues have been addressed, especially the ``native'' n-type conductivity, the role of intrinsic point defects, and the realization of reproducible p-type doping. The latter is, indeed, decisive for a true breakthrough of ZnO-based optoelectronics. In this contribution, recent progress in our understanding of the interaction between intrinsic point defects and impurities in ZnO will be discussed. Aluminum (Al) is often introduced intentionally to accomplish high n-type conductivity since Al on Zn-site (AlZn) acts as a shallow donor. However, AlZn was recently found to react strongly with Zn vacancies (VZn) and the resulting complex (AlZn-VZn) is energetically favorable. The AlZn-VZn complex is a deep acceptor limiting the n-type doping efficiency and this finding is expected to hold in general for complexes between VZn and group-III elements. Further, implantation of self-ions (Zn and O) has been demonstrated to affect radically the balance of intrinsic point defects where an excess of Zn interstitials gives rise to a dramatic depletion of residual Li impurities on Zn-site (LiZn) whilst the opposite holds for an excess of O interstitials. In fact, this behavior appears to be of general validity and Li depletion occurs for a wide variety of implanted elements incorporated into the Zn sub-lattice while Li pile-up occurs for elements residing on O-site. Finally, the most prominent deep-level defect in ZnO, labelled E3, will be shown to involve hydrogen. E3 exists in most ZnO materials, irrespective of the growth method used, and evidence for a center formed by reaction between interstitial hydrogen and primary defects on the Zn sub-lattice will be given.

  14. First-principle calculation on mechanical and thermal properties of B2-NiSc with point defects

    NASA Astrophysics Data System (ADS)

    Yuan, Zhipeng; Cui, Hongbao; Guo, Xuefeng

    2017-01-01

    Using the first-principles plane-wave pseudo-potential method based on density functional theory, the effect of vacancy and anti-position defect on the mechanical and thermal properties of B2-NiSc intermetallics were discussed in detail. Several parameters, such as the shear modulus, bulk modulus, modulus of elasticity, C 11–C 11, the Debye temperature and Poisson's ratio, have been calculated to evaluate the effect of vacancy and anti-position defect on the hardness, ductility and thermal properties of B2-NiSc intermetallics. The results show that VNi, ScNi, VSc and NiSc the four point defects all make the crystal hardness decrease and improve plasticity of B2-NiSc intermetallics. The entropy, enthalpy and free energy of VNi, ScNi, VSc and NiSc are monotonously changed as temperature changes. From the perspective of free energy, NiSc is the most stable, while ScNi is the most unstable. Debye temperature of NiSc intermetallics with four different point defects shows VNi, ScNi, VSc and NiSc the four point defects all reduce the stability of B2-NiSc intermetallics. Project supported by the National Natural Science Foundation of China (Nos. 51301063, 51571086) and the Talent Introduction Foundation of Henan Polytechnic University (No. Y-2009).

  15. The role of interface dislocations and ledges as sources/sinks for point defects in scaling reactions

    SciTech Connect

    Hirth, J.P.; Pieraggi, B.; Rapp, R.A.

    1995-03-01

    The specific roles of interface misfit and misorientation dislocations, and of disconnections, in creating or annihilating the point defects supporting diffusion during scale growth are considered. Anion point defects (vacancies/interstitials) supporting scale growth by anion diffusion are annihilated/created by the climb of misorientation dislocations or disconnections in the scale at the interface. For scale growth by cation diffusion, cation point defects (vacancies/interstitials) can be annihilated/created by the climb of interfacial misfit or misorientation dislocations in the metal. Because of their necessarily high density, in most cases, the dominant climb of misfit dislocation would be favored. Consistent with experimental observations of the ``reactive element effect``, large reactive element cations segregated to the metal/scale interface provide a pinning force on interface dislocations, especially on the misfit dislocations in the metal. An approximate elastic binding energy calculation suggests that a fraction of a monolayer of segregated reactive ions is adequate to pin the misfit dislocations and thereby retard the oxidation kinetics, or change the dominant diffusion mechanism. When the interfacial reaction step blocks the kinetics, a dominant fraction of the Gibbs energy change is localized across the blocked interface with a smaller concentration gradient to drive diffusion in the scale.

  16. Energy barriers and cell migration in confluent tissues

    NASA Astrophysics Data System (ADS)

    Bi, Dapeng; Lopez, J. H.; Schwarz, J. M.; Manning, M. Lisa

    2014-03-01

    Biological processes such as embryogensis, tumorigenesis and wound healing require cells to move within a tissue. While the migration of single cells has been extensively studied, it has remained unclear how single cell properties control migration through a confluent tissue. We develop numerical and theoretical models to calculate energy barriers to cell rearrangements, which govern cell motility. In contrast to sheared foams where energy barriers are power-law distributed, energy barriers in tissues are exponentially distributed and depend systematically on the cell's number of neighbors. Using simple extensions of `trap' and `Soft Glassy Rheology' models, we demonstrate that these energy barrier distributions give rise to glassy behavior and use the models to make testable predictions for two-time correlation functions and caging times. We incorporate these ideas into a continuum model that combines glassy rheology with active polarization to better understand collective migration in epithelial sheets.

  17. Point defects in CdTexSe1-x crystals grown from a Te-rich solution for applications in detecting radiation

    DOE PAGES

    Gul, R.; Roy, U. N.; Bolotnikov, A. E.; ...

    2015-04-15

    We investigated cadmium telluride selenide (CdTeSe) crystals, newly grown by the Traveling Heater Method (THM), for the presence and abundance of point defects. Deep Level Transient spectroscopy (I-DLTS) was used to determine the energies of the traps, their capture cross sections, and densities. The bias across the detectors was varied from (1–30) V. Four types of point defects were identified, ranging from 10 meV to 0.35 eV. Two dominant traps at energies of 0.18 eV and 0.14 eV were studied in depth. Cd vacancies are found at lower concentrations than other point defects present in the material.

  18. Point defects in CdTexSe1-x crystals grown from a Te-rich solution for applications in detecting radiation

    SciTech Connect

    Gul, R.; Roy, U. N.; Bolotnikov, A. E.; Camarda, G. S.; Cui, Y.; Hossain, A.; Lee, W.; Yang, G.; Burger, A.; James, R. B.; Cui, Y.

    2015-04-15

    We investigated cadmium telluride selenide (CdTeSe) crystals, newly grown by the Traveling Heater Method (THM), for the presence and abundance of point defects. Deep Level Transient spectroscopy (I-DLTS) was used to determine the energies of the traps, their capture cross sections, and densities. The bias across the detectors was varied from (1–30) V. Four types of point defects were identified, ranging from 10 meV to 0.35 eV. Two dominant traps at energies of 0.18 eV and 0.14 eV were studied in depth. Cd vacancies are found at lower concentrations than other point defects present in the material.

  19. The role of substrate point defects in adhesion of metal films

    SciTech Connect

    Stolyarova, S.

    1996-12-31

    As known, nucleation and epitaxial growth of metal films are affected by point defects of substrate surface, F-centers in particular, but their effect on adhesion of thin films has not yet been thoroughly studied. Despite the fact that the point defects are usually taken into account when the adhesion activation by various irradiation treatments is discussed, their role has not been properly revealed. This is due to the difficulties of the accurate control of the type and the density of the point defects in subsurface region as well as to the fact that the radiation treatment of surfaces can produce some changes in the chemical composition and stoichiometry of the surface, in addition to the creation of the point defects. For the purpose of the study of the effect of point defects on the adhesion of thin films, the author approached the problem in a principally different way: the author created point defects in the bulk of the crystals, controlled the type and the bulk density of the defects and then cleaved the crystals in vacuum - in a stream of metal vapors. The fresh, free from contaminants contact of metal film with the crystal surface enriched with point defects was created in this way.

  20. PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

    NASA Astrophysics Data System (ADS)

    Ding, Hong; Medasani, Bharat; Chen, Wei; Persson, Kristin A.; Haranczyk, Maciej; Asta, Mark

    2015-08-01

    Point defects play an important role in determining the structural stability and mechanical behavior of intermetallic compounds. To help quantitatively understand the point defect properties in these compounds, we developed PyDII, a Python program that performs thermodynamic calculations of equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallics. The algorithm implemented in PyDII is built upon a dilute-solution thermodynamic formalism with a set of defect excitation energies calculated from first-principles density-functional theory methods. The analysis module in PyDII enables automated calculations of equilibrium intrinsic antisite and vacancy concentrations as a function of composition and temperature (over ranges where the dilute solution formalism is accurate) and the point defect concentration changes arising from addition of an extrinsic substitutional solute species. To demonstrate the applications of PyDII, we provide examples for intrinsic point defect concentrations in NiAl and Al3 V and site preferences for Ti, Mo and Fe solutes in NiAl.

  1. A Study of Surfaces, Interfaces and Point Defect Control in III-Nitrides

    NASA Astrophysics Data System (ADS)

    Reddy, Pramod

    forms a type II staggered band alignment with AlGaN for all Al compositions (0≤x≤1) and presents an electron barrier into AlGaN even at higher Al compositions where Eg(AlGaN)>Eg(Si3N4). Further, strong indications (via I-V-T, C-V-T and XPS studies) of greatly reduced interface states and hence excellent passivation for all Al compositions is observed. In the second section (chapters 7 and 8), progress in defect quasi fermi level control and chemical potential control based point defect reduction schemes that allow for significant reduction in compensating defect densities thus enabling lower controlled doping in Al/Ga nitrides is reported. A theoretical framework for a general technique to reduce point defect density in materials via manipulation of defect quasi Fermi level (dQFL) and chemical potentials is presented here. The manipulation of dQFL and chemical potentials is achieved by minority carrier generation/injection and changing growth process conditions respectively. The dQFL theory introduces and incorporates the effects of various factors that control the efficacy of the defect reduction process such as defect level, defect formation energy, bandgap and excess minority carrier density. Modified formation energy diagrams are proposed which illustrate the effect of quasi fermi level manipulation on the defect formation energies. These formation energy diagrams provide powerful tools to determine the feasibility and requirements to produce the desired reduction in specified point defects. Study of effect of excess minority carriers on point defect incorporation in GaN employed as model system shows excellent quantitative agreement with the theoretical predictions. Illumination at energies larger than the bandgap is employed as means to generate excess minority carriers. The case studies reveal a significant reduction in impurities in accordance with the proposed theory. Similarly, a theoretical framework for the chemical potential control that allow for

  2. Point defects in Cd1-xZnxTe1-ySey crystals grown by using Bridgman growth and traveling heater method(Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Gul, Rubi; Bolotnikov, Aleksey E.; Camarda, Giuseppe S.; Cui, Yonggang; Egarievwe, Stephen U.; Hossain, Anwar; Roy, Utpal N.; Yang, Ge; James, Ralph B.

    2016-09-01

    Point defects and their concentrations play an important role in limiting the electrical and spectral properties of crystals. It is observed that the crystal-growth process causes the generation of different types of point defects, and these defects create non-uniformities that can be detrimental to device performance. In this research Cd1-xZnxTe1-ySey (CZTS) crystals grown by Bridgman and Travelling heater methods are studied for their point defects. The focus is on the types of defects, their concentrations and the variations with the selected growth method. In addition the effects of growth-related medium and deep energy traps and their corresponding densities are related to the resistivity, life-time of charge carriers and -product for electrons.

  3. Point-defect-mediated dehydrogenation of AlH3

    NASA Astrophysics Data System (ADS)

    Ismer, Lars; Janotti, Anderson; Van de Walle, Chris G.

    2010-11-01

    Based on hybrid density functional calculations, we propose a microscopic mechanism for the dehydrogenation of AlH3. Our results indicate that mass transport mediated by positively charged hydrogen vacancies (VH+) is likely the rate-limiting mechanism. The calculated activation energy of 1.72 eV is in good agreement with experimental values. The high formation energy and hence low concentration of VH+ explains why AlH3 does not decompose at room temperature, although it is thermodynamically unstable. Issues of maintaining charge neutrality are addressed.

  4. Spatial localization of nonlinear waves spreading in materials in the presence of dislocations and point defects

    NASA Astrophysics Data System (ADS)

    Erofeev, V. I.; Leontieva, A. V.; Malkhanov, A. O.

    2017-06-01

    Within the framework of self consistent dynamic problems, the impact of dislocations and point defects on the spatial localization of nonlinear acoustic waves propagating in materials has been studied.

  5. How Point Defects and Dislocations Drive Flow in the Deep Mantle

    NASA Astrophysics Data System (ADS)

    Cordier, P.; Boioli, F.; Carrez, P.; Gouriet, K.; Hirel, P.; Kraych, A.; Ritterbex, S.

    2015-12-01

    Large scale flows which are responsible for the dynamics of planetary interiors rely ultimately on the motion of lattice defects: point defects, dislocations, grain boundaries. A description of the defects at the atomic scale is necessary to describe how their mobility depend on pressure, temperature, stress. A key stage in multiscale numerical modeling is the description of the collective behavior of defects which depends not only on their mobilities, but also on their interactions. Creep mechanisms usually involve interaction between different kind of defects. In diffusion creep, grain boundaries are sources and sinks for point defects. In dislocation creep dislocations not only glide, but also climb by emitting absorbing point defects. In this presentation we describe new results on the interaction between point defects and dislocations in mantle minerals and how dislocation mobilities are affected resulting in novel deformation mechanisms in the lower mantle.

  6. Estimates of point defect production in α-quartz using molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Cowen, Benjamin J.; El-Genk, Mohamed S.

    2017-07-01

    Molecular dynamics (MD) simulations are performed to investigate the production of point defects in α-quartz by oxygen and silicon primary knock-on atoms (PKAs) of 0.25-2 keV. The Wigner-Seitz (WS) defect analysis is used to identify the produced vacancies, interstitials, and antisites, and the coordination defect analysis is used to identify the under and over-coordinated oxygen and silicon atoms. The defects at the end of the ballistic phase and the residual defects, after annealing, increase with increased PKA energy, and are statistically the same for the oxygen and silicon PKAs. The WS defect analysis results show that the numbers of the oxygen vacancies and interstitials (VO, Oi) at the end of the ballistic phase is the highest, followed closely by those of the silicon vacancies and interstitials (VSi, Sii). The number of the residual oxygen and silicon vacancies and interstitials are statistically the same. In addition, the under-coordinated OI and SiIII, which are the primary defects during the ballistic phase, have high annealing efficiencies (>89%). The over-coordinated defects of OIII and SiV, which are not nearly as abundant in the ballistic phase, have much lower annealing efficiencies (<63%) that decrease with increased PKA energy.

  7. First-principles investigation of the energetics of point defects at a grain boundary in tungsten

    NASA Astrophysics Data System (ADS)

    Chai, Jun; Li, Yu-Hao; Niu, Liang-Liang; Qin, Shi-Yao; Zhou, Hong-Bo; Jin, Shuo; Zhang, Ying; Lu, Guang-Hong

    2017-02-01

    Tungsten (W) and W alloys are considered as the most promising candidates for plasma facing materials in future fusion reactor. Grain boundaries (GBs) play an important role in the self-healing of irradiation defects in W. Here, we investigate the stability of point defects [vacancy and self-interstitial atoms (SIA's)] in a Σ5(3 1 0) [0 0 1] tilt W GB by calculating the energetics using a first-principles method. It is found that both the vacancy and SIA are energetically favorable to locate at neighboring sites of the GB, suggesting the vacancy and SIA can easily segregate to the GB region with the segregation energy of 1.53 eV and 7.5 eV, respectively. This can be attributed to the special atomic configuration and large available space of the GB. The effective interaction distance between the GB and the SIA is ∼6.19 Å, which is ∼2 Å larger than that of the vacancy-GB, indicating the SIA are more preferable to locate at the GB in comparison with the vacancy. Further, the binding energy of di-vacancies in the W GB are much larger than that in bulk W, suggesting that the vacancy energetically prefers to congregate in the GB.

  8. Point defect properties of ternary fcc Fe-Cr-Ni alloys

    NASA Astrophysics Data System (ADS)

    Wróbel, J. S.; Nguyen-Manh, D.; Dudarev, S. L.; Kurzydłowski, K. J.

    2017-02-01

    The properties of point defects in Fe-Cr-Ni alloys are investigated, using density functional theory (DFT), for two alloy compositions, Fe50Cr25Ni25 and Fe55Cr15Ni30, assuming various degrees of short-range order. DFT-based Monte Carlo simulations are applied to explore short-range order parameters and generate representative structures of alloys. Chemical potentials for the relevant structures are estimated from the minimum of the substitutional energy at representative atoms sites. Vacancies and <1 0 0> dumbbells are introduced in the Fe2CrNi intermetallic phase as well as in two Fe55Cr15Ni30 alloy structures: the disordered and short range-ordered structures, generated using Monte Carlo simulations at 2000 K and 300 K, respectively. Formation energies and relaxation volumes of defects as well as changes of magnetic moments caused by the presence of defects are investigated as functions of the local environment of a defect.

  9. First-principles study of point defects in chalcopyrite ZnSnP2

    NASA Astrophysics Data System (ADS)

    Kumagai, Yu; Choi, Minseok; Nose, Yoshitaro; Oba, Fumiyasu

    2014-09-01

    Chalcopyrite ZnSnP2 is an alternative photoabsorber material for solar cells because of its controllable band gap, high absorption coefficient, and earth abundant constituents. In this study we systematically investigate its native point defects including vacancies, interstitials, and antisites using first-principles calculations with the Heyd-Scuseria-Ernzerhof hybrid functional. We evaluate the defect formation energies and defect single-particle levels at the dilute limit using finite-size image-charge corrections and compare them with those reported for CuInSe2 and CuGaSe2. The most likely donors and acceptors are cation antisites, Sn-on-Zn and Zn-on-Sn, respectively. Because of their significantly low formation energies, they lead to Fermi level pinning in the band gap under any growth condition, and constrain the carrier concentration. The Sn-on-Zn antisite in the neutral charge state becomes an intrinsic DX center, a complex of the Sn interstitial and Zn vacancy, and shows a deep donor level as reported for CuGaSe2.

  10. Diffusion and interactions of point defects in hard-sphere crystals

    NASA Astrophysics Data System (ADS)

    van der Meer, Berend; Dijkstra, Marjolein; Filion, Laura

    2017-06-01

    Using computer simulations, we study the diffusion, interactions, and strain fields of point defects in a face-centered-cubic crystal of hard spheres. We show that the vacancy diffusion decreases rapidly as the density is increased, while the interstitial diffusion exhibits a much weaker density-dependence. Additionally, we predict the free-energy barriers associated with vacancy hopping and find that the increasing height of the free-energy barrier is solely responsible for the slowing down of vacancy diffusion. Moreover, we find that the shape of the barriers is independent of the density. The interactions between vacancies are shown to be weakly attractive and short-ranged, while the interactions between interstitials are found to be strongly attractive and are felt over long distances. As such, we find that vacancies do not form vacancy clusters, while interstitials do form long-lived interstitial clusters. Considering the strain field of vacancies and interstitials, we argue that vacancies will hardly feel each other, as they do not substantially perturb the crystal, and as such exhibit weak interactions. Two interstitials, on the other hand, interact with each other over long distances and start to interact (attractively) when their strain fields start to overlap.

  11. Point defect reactions at surfaces and in bulk metals

    NASA Astrophysics Data System (ADS)

    Flynn, C. P.

    2005-02-01

    This paper describes the time evolution of reacting defect assemblies both in bulk metals and on their surfaces. Three areas are treated. The first describes the linear response of reacting assemblies to perturbing fields such as irradiation or temperature change. Alternative long wavelength limits identified here concern: (i) independent diffusion of vacancy- and interstitial-type defects to sinks; and (ii) joint diffusion of defects down a chemical potential gradient, with a separate branch of solutions associated with recombination. The second topic concerns definitions of the chemical potential μ* and temperature T* associated with the defect system itself, as distinct from the properties of the embedding lattice. The utility of these quantities is illustrated by examples including those pertaining to rapid temperature change. μ* and T differ from the lattice values μ,T , to an extent that determines possible energy and particle transfer in such processes as nucleation of new sinks and precipitation from the defect assembly. The role of these quantities in relaxation modes is clarified. Finally, an appendix discusses an approximate model of defect behavior in the bulk, and a speculative discussion of defect behavior on surfaces, both positing homologous properties of the defect systems in metals, when scaled to the melting temperature Tm . These characteristics of a standard metal and a standard close-packed metal surface are employed in the text to identify and contrast typical behaviors of the bulk and surface defect systems of metals. Universal properties that follow from these models are discussed in a second appendix.

  12. Investigation of oxygen point defects in cubic ZrO2 by density functional theory

    SciTech Connect

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

    2014-01-01

    The energetics of formation and migration of the oxygen vacancy and interstitial in cubic ZrO2 are investigated by density functional theory calculations. In an O-rich environment, the negatively charged oxygen interstitial is the most dominant defect whereas, the positively charged oxygen vacancy is the most dominant defect under O-poor conditions. Oxygen interstitial migration occurs by the interstitialcy and the direct interstitial mechanisms, with calculated migration energy barriers of 2.94 eV and 2.15 eV, respectively. For the oxygen vacancy, diffusion is preferred along the <100> direction, and the calculated energy barriers are 0.26 eV for , 0.27 eV for and 0.54 eV for . These results indicate that oxygen diffusivity is higher through the vacancy-migration mechanism.

  13. Connecting point defect parameters with bulk properties to describe diffusion in solids

    NASA Astrophysics Data System (ADS)

    Chroneos, A.

    2016-12-01

    Diffusion is a fundamental process that can have an impact on numerous technological applications, such as nanoelectronics, nuclear materials, fuel cells, and batteries, whereas its understanding is important across scientific fields including materials science and geophysics. In numerous systems, it is difficult to experimentally determine the diffusion properties over a range of temperatures and pressures. This gap can be bridged by the use of thermodynamic models that link point defect parameters to bulk properties, which are more easily accessible. The present review offers a discussion on the applicability of the cBΩ model, which assumes that the defect Gibbs energy is proportional to the isothermal bulk modulus and the mean volume per atom. This thermodynamic model was first introduced 40 years ago; however, consequent advances in computational modelling and experimental techniques have regenerated the interest of the community in using it to calculate diffusion properties, particularly under extreme conditions. This work examines recent characteristic examples, in which the model has been employed in semiconductor and nuclear materials. Finally, there is a discussion on future directions and systems that will possibly be the focus of studies in the decades to come.

  14. Annealing induced degradation of thermal SiO2 on (100)Si: Point defect generation

    NASA Astrophysics Data System (ADS)

    Stesmans, A.; Pierreux, D.; Afanas'ev, V. V.

    2003-01-01

    The structural degradation of thermal SiO2 on (100)Si under isochronal post oxidation vacuum annealing (POVA) has been probed by electron spin resonance (ESR). The degradation process, studied in the range T-an = 950-1250degreesC, is established as intense point defect generation including E'(gamma) E'(delta), EX and the elusive predominant degradation center S. Thermally activated generation is revealed over broad T-an ranges for the two most populous defects, S and E'(gamma), with a common activation energy similar to1.6 eV. Depth profiling after heating at 1200degreesC shows that the S centers predominantly reside near the oxide borders, generally in anticorrelation with the E. distribution. The S center susceptibility has been inferred from conventional ESR signal intensity monitoring as well as from revealed anisotropic demagnetisation effects. It is found Curie-Weiss type with critical temperature of similar to1.3 K. Newly observed weak hyperfine structure may comply with the S center being an E'-Iike defect.

  15. Effect of nickel on point defects diffusion in Fe – Ni alloys

    DOE PAGES

    Anento, Napoleon; Serra, Anna; Osetsky, Yury N.

    2017-05-05

    Iron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the effect of Ni content to radiation defects evolution is essential for developing predictive models of radiation. Recently an atomic-scale modelling study has revealed one particular mechanism of Ni effect related to the reduced mobility of clusters of interstitial atoms in Fe-Ni alloys. In this paper we present results of the microsecond-scale molecular dynamics study of point defects, i.e. vacancies and self-interstitial atoms, diffusion in Fe-Ni alloys. It is found that the additionmore » of Ni atoms affects diffusion processes: diffusion of vacancies is enhanced in the presence of Ni, whereas diffusion of interstitials is reduced and these effects increase at high Ni concentration and low temperature. As a result, the role of Ni solutes in radiation damage evolution in Fe-Ni alloys is discussed.« less

  16. Mutual influence of uniaxial tensile strain and point defect pattern on electronic states in graphene

    NASA Astrophysics Data System (ADS)

    Sagalianov, Iyor Yu.; Radchenko, Taras M.; Prylutskyy, Yuriy I.; Tatarenko, Valentyn A.; Szroeder, Pawel

    2017-06-01

    The study deals with electronic properties of uniaxially stressed mono- and multi-layer graphene sheets with various kinds of imperfection: point defects modelled as resonant (neutral) adsorbed atoms or molecules, vacancies, charged impurities, and local distortions. The presence of randomly distributed defects in a strained graphene counteract the band-gap opening and even can suppress the gap occurs when they are absent. However, impurity ordering contributes to the band gap appearance and thereby re-opens the gap being suppressed by random dopants in graphene stretched along zigzag-edge direction. The band gap is found to be non-monotonic with strain in case of mutual action of defect ordering and zigzag deformation. Herewith, the minimal tensile strain required for the band-gap opening (≈12.5%) is smaller than that for defect-free graphene (≈23%), and band gap energy reaches the value predicted for maximal nondestructive strains in the pristine graphene. Effective manipulating the band gap in graphene requires balanced content of ordered dopants: their concentration should be sufficient for a significant sublattice asymmetry effect, but not so much that they may suppress the band gap or transform it into the "quasi- (or pseudo-) gap".

  17. Ab initio study of point defects near stacking faults in 3C-SiC

    DOE PAGES

    Xi, Jianqi; Liu, Bin; Zhang, Yanwen; ...

    2016-07-02

    Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stablemore » configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.« less

  18. Polymeric photosensitizers: effects of intramolecular energy migration on sensitization efficiences

    SciTech Connect

    Urruti, E.H.; Kilp, T.

    1984-01-01

    The occurrence of intramolecular energy migration was found to have no significant effect on the efficiency of ketyl radical formation via hydrogen abstration from cumene by benzophenone (BP) or poly(vinylbenzophenone) (PVBP). Rate constants were found to be 1.1 x 10/sup 6/ and 0.81 x 10/sup 6/ M/sup -1/ s/sup -1/ for the small molecule and the polymer, respectively. The large difference in rate constants, 9.6 x 10/sup 6/ and 22.2 x 10/sup 6/ M/sup -1/ s/sup -1/ for BP and PVBP, respectively, when tetrahydrofuran was used as a quencher is probably attributable to preferential solvation. Conversely, intramolecular energy migration was found to significantly enhance the overall efficiency of triplet energy transfer to 1-methylnaphthalene (MeN). Rate constants for formation of /sup 3/MeN were found to be 0.94 x 10/sup 9/ and 1.85 x 10/sup 9/ M/sup -1/ s/sup -1/ for BP and PVBP, respectively. An energy migration coefficient, LAMBDA, of 3.28 x 10/sup -5/ cm/sup 2/ s/sup -1/ and a frequency of energy migration, omega, of 7.88 x 10/sup 10/ x/sup -1/ were calculated for PVBP. For a series of copolymers of methyl methacrylate with vinylbenzophenone, values of LAMBDA and omega were strongly dependent on the ketone content of the polymer and decreased sharply at 40 mol % VBP or less.

  19. First principles calculation of point defects and mobility degradation in bulk AlSb for radiation detection application

    SciTech Connect

    Lordi, V; Aberg, D; Erhart, P; Wu, K J

    2007-07-30

    The development of high resolution, room temperature semiconductor radiation detectors requires the introduction of materials with increased carrier mobility-lifetime ({mu}{tau}) product, while having a band gap in the 1.4-2.2 eV range. AlSb is a promising material for this application. However, systematic improvements in the material quality are necessary to achieve an adequate {mu}{tau} product. We are using a combination of simulation and experiment to develop a fundamental understanding of the factors which affect detector material quality. First principles calculations are used to study the microscopic mechanisms of mobility degradation from point defects and to calculate the intrinsic limit of mobility from phonon scattering. We use density functional theory (DFT) to calculate the formation energies of native and impurity point defects, to determine their equilibrium concentrations as a function of temperature and charge state. Perturbation theory via the Born approximation is coupled with Boltzmann transport theory to calculate the contribution toward mobility degradation of each type of point defect, using DFT-computed carrier scattering rates. A comparison is made to measured carrier concentrations and mobilities from AlSb crystals grown in our lab. We find our predictions in good quantitative agreement with experiment, allowing optimized annealing conditions to be deduced. A major result is the determination of oxygen impurity as a severe mobility killer, despite the ability of oxygen to compensation dope AlSb and reduce the net carrier concentration. In this case, increased resistivity is not a good indicator of improved material performance, due to the concomitant sharp reduction in {mu}{tau}.

  20. Native point defects on hydrogen-passivated 4H-SiC (0001) surface and the effects on metal adsorptions

    NASA Astrophysics Data System (ADS)

    Wang, Tingting; Liu, Guiwu; Li, Yuanyuan; Hou, Haigang; Xu, Ziwei; Wang, Mingsong; Qiao, Guanjun

    2017-07-01

    With the continued expansion of silicon carbide's (SiC) applications, atomistic understanding on the native point defects of its surfaces, particularly on those of the hydrogen-passivated (HP) 4H-SiC (0001) surface, becomes imperative. Using first-principles calculations, the structures and formation energies of several typical native point defects (e.g., ISi, IC, VSi, VC, and SiC) on the (0001) HP-surface of 4H-SiC were systematically explored, including the effects of the unit cell size, environmental condition, charge state, and hydrogen incorporation. Furthermore, their adsorptions of Ag (Mo) atom on these defective sites were systematically investigated. The formation energies of these defects in the HP-surface, clean surface, and bulk SiC were concluded together with their thermodynamic concentrations in the HP-surface estimated. The influences of these defects to metal (Ag, Mo) adsorptions of HP-surfaces were concluded. Based on these conclusions, the wettability improvement between the metal liquid and ion (Ag or Mo) implanted SiC substrates in the previous studies can be well understood at the atomistic scale. This study provides a theoretical guideline to SiC surface modification for the production of metal-SiC composites, brazing of SiC with metals, fabrication of electronic devices, or the growth of two dimensional nanofilms.

  1. Native point defects on hydrogen-passivated 4H-SiC (0001) surface and the effects on metal adsorptions.

    PubMed

    Wang, Tingting; Liu, Guiwu; Li, Yuanyuan; Hou, Haigang; Xu, Ziwei; Wang, Mingsong; Qiao, Guanjun

    2017-07-14

    With the continued expansion of silicon carbide's (SiC) applications, atomistic understanding on the native point defects of its surfaces, particularly on those of the hydrogen-passivated (HP) 4H-SiC (0001) surface, becomes imperative. Using first-principles calculations, the structures and formation energies of several typical native point defects (e.g., ISi, IC, VSi, VC, and SiC) on the (0001) HP-surface of 4H-SiC were systematically explored, including the effects of the unit cell size, environmental condition, charge state, and hydrogen incorporation. Furthermore, their adsorptions of Ag (Mo) atom on these defective sites were systematically investigated. The formation energies of these defects in the HP-surface, clean surface, and bulk SiC were concluded together with their thermodynamic concentrations in the HP-surface estimated. The influences of these defects to metal (Ag, Mo) adsorptions of HP-surfaces were concluded. Based on these conclusions, the wettability improvement between the metal liquid and ion (Ag or Mo) implanted SiC substrates in the previous studies can be well understood at the atomistic scale. This study provides a theoretical guideline to SiC surface modification for the production of metal-SiC composites, brazing of SiC with metals, fabrication of electronic devices, or the growth of two dimensional nanofilms.

  2. Lithium-ion drifting: Application to the study of point defects in floating-zone silicon

    NASA Technical Reports Server (NTRS)

    Walton, J. T.; Wong, Y. K.; Zulehner, W.

    1997-01-01

    The use of lithium-ion (Li(+)) drifting to study the properties of point defects in p-type Floating-Zone (FZ) silicon crystals is reported. The Li(+) drift technique is used to detect the presence of vacancy-related defects (D defects) in certain p-type FZ silicon crystals. SUPREM-IV modeling suggests that the silicon point defect diffusivities are considerably higher than those commonly accepted, but are in reasonable agreement with values recently proposed. These results demonstrate the utility of Li(+) drifting in the study of silicon point defect properties in p-type FZ crystals. Finally, a straightforward measurement of the Li(+) compensation depth is shown to yield estimates of the vacancy-related defect concentration in p-type FZ crystals.

  3. Point defect dynamics in MOSFETs -- From atomic-scale physics to engineering models

    NASA Astrophysics Data System (ADS)

    Pantelides, Sokrates T.

    2003-03-01

    Dopant impurities are the key ingredient that makes semiconductors so useful in microelectronics. Other point defects, e.g., vacancies and self-interstitial, play major roles in mediating diffusion, which can be both good and bad. Hydrogen is another element that is very useful in passivating point defects at the Si-SiO2 interface of metal-oxide-semiconductor field-effect transistors (MOSFETs), but it also lurks dormant in all kinds of places. Oxygen vacancies also abound dormant and benign in the SiO2 gate layer, but both hydrogen and oxygen vacancies reveal sinister personas when radiation strikes (as in space electronics). This talk will give a brief account of how, over the last few decades, atomic-scale quantum mechanical calculations have impacted the process of constructing engineering models that are used in technology development and then focus on recent results on point defect dynamics in MOSFETs, some of which have been fed into engineering models.

  4. Point defects and magnetic properties of neutron irradiated MgO single crystal

    NASA Astrophysics Data System (ADS)

    Cao, Mengxiong; Ma, Yaru; Wang, Xingyu; Ma, Chunlin; Zhou, Weiping; Wang, Xiaoxiong; Tan, Weishi; Du, Jun

    2017-05-01

    (100)-oriented MgO single crystals were irradiated to introduce point defects with different neutron doses ranging from 1.0×1016 to 1.0×1020 cm-2. The point defect configurations were studied with X-ray diffuse scattering and UV-Vis absorption spectra. The isointensity profiles of X-ray diffuse scattering caused by the cubic and double-force point defects in MgO were theoretically calculated based on the Huang scattering theory. The magnetic properties at different temperature were measured with superconducting quantum interference device (SQUID). The reciprocal space mappings (RSMs) of irradiated MgO revealed notable diffuse scattering. The UV-Vis spectra indicated the presence of O Frenkel defects in irradiated MgO. Neutron-irradiated MgO was diamagnetic at room temperature and became ferromagnetic at low temperature due to O Frenkel defects induced by neutron-irradiation.

  5. Effect of intrinsic point defect on the magnetic properties of ZnO nanowire.

    PubMed

    Yun, Jiangni; Zhang, Zhiyong; Yin, Tieen

    2013-01-01

    The effect of intrinsic point defect on the magnetic properties of ZnO nanowire is investigated by the first-principles calculation based on the density functional theory (DFT). The calculated results reveal that the pure ZnO nanowire without intrinsic point defect is nonmagnetic and ZnO nanowire with V(O), Zn(i), O(i), O(Zn), or Zn(O) point defect also is nonmagnetic. However, a strong spin splitting phenomenon is observed in ZnO nanowire with V(Zn) defect sitting on the surface site. The Mulliken population analysis reveals that the oxygen atoms which are close to the V(Zn) defect do major contribution to the magnetic moment. Partial density states calculation further suggests that the appearance of the half-metallic ferromagnetism in ZnO nanorod with V(Zn) originates from the hybridization of the O2p states with Zn 3d states.

  6. Point defect modeling in materials: Coupling ab initio and elasticity approaches

    NASA Astrophysics Data System (ADS)

    Varvenne, Céline; Bruneval, Fabien; Marinica, Mihai-Cosmin; Clouet, Emmanuel

    2013-10-01

    Modeling point defects at an atomic scale requires careful treatment of the long-range atomic relaxations. This elastic field can strongly affect point defect properties calculated in atomistic simulations because of the finite size of the system under study. This is an important restriction for ab initio methods which are limited to a few hundred atoms. We propose an original approach coupling ab initio calculations and linear elasticity theory to obtain the properties of an isolated point defect for reduced supercell sizes. The reliability and benefit of our approach are demonstrated for three problematic cases: the self-interstitial in zirconium, clusters of self-interstitials in iron, and the neutral vacancy in silicon.

  7. Point defects stabilise cubic Mo-N and Ta-N

    NASA Astrophysics Data System (ADS)

    Koutná, Nikola; Holec, David; Svoboda, Ondřej; Klimashin, Fedor F.; Mayrhofer, Paul H.

    2016-09-01

    We employ ab initio calculations to investigate energetics of point defects in metastable rocksalt cubic Ta-N and Mo-N. Our results reveal a strong tendency to off-stoichiometry, i.e. defected structures are surprisingly predicted to be more stable than perfect ones with 1:1 metal-to-nitrogen stoichiometry. Despite the similarity of Ta-N and Mo-N systems in exhibiting this unusual behaviour, we also point out their crucial differences. While Ta-N significantly favours metal vacancies, Mo-N exhibits similar energies of formation regardless of the vacancy type (V Mo, V N) as long as their concentration is below ≈ 15~\\text{at}. % . The overall lowest energies of formation were obtained for \\text{T}{{\\text{a}}0.78}\\text{N} and \\text{M}{{\\text{o}}0.91}\\text{N} , which are hence predicted to be the most stable compositions. To account for various experimental conditions during synthesis, we further evaluated the phase stability as a function of chemical potential of individual species. The proposed phase diagrams reveal four stable compositions, \\text{M}{{\\text{o}}0.84}\\text{N} , \\text{M}{{\\text{o}}0.91}\\text{N} , \\text{Mo}{{\\text{N}}0.69} and \\text{Mo}{{\\text{N}}0.44} , in the case of Mo-N and nine stable compositions in the case of Ta-N indicating the important role of metal under-stoichiometry, since \\text{T}{{\\text{a}}0.75}\\text{N} and \\text{T}{{\\text{a}}0.78}\\text{N} significantly dominate the diagram. This is particularly important for understanding and designing experiments using non-equilibrium deposition techniques. Finally, we discuss the role of defect ordering and estimate a cubic lattice parameter as a function of defect contents and put them in the context of existing literature theoretical and experimental data.

  8. Structural, thermodynamic, electronic, and magnetic characterization of point defects in amorphous silica

    NASA Astrophysics Data System (ADS)

    Anderson, Nathan L.

    A completely first-principles procedure for the creation of experimentally validated amorphous silicon dioxide structures via a combination of molecular dynamics and density functional theory is presented. Point defects are analyzed within a statistical ensemble of these structures and overcoordinated silicon and oxygen defects are found to have similar formation energies to undercoordinated silicon atoms and oxygen vacancies. The formation of E' centers is found to occur in the absence of oxygen vacancies, and a single oxygen vacancy is found to lead to two isolated E' center precursors. Density functional techniques that properly account for the electrostatics in the presence of periodic boundary conditions are then used to add and remove electrons from each defect and the trapping level distributions are identified. These distributions are the result of the inherent local atomic variability in the amorphous network. The distribution energies are in good agreement with trap spectroscopy experiments where defect contributions are experimentally indistinguishable. This ability to distinguish defect contributions is used to provide a physical explanation of the atomic relaxations which occur upon electron or hole capture. The paramagnetic E'γ and E'β defects are shown to exist in the neutral charge state and are capable of trapping both electrons and holes. Statistical support for the oxygen vacancy originated dimerized model of the positively charged E'δ defect is demonstrated. An overlap of distributions for different defects is also found suggesting the existence of less known trapping mechanisms involving positively charged overcoordinated oxygen defects and overcoordinated silicon floating bond defects. Further, the uncertainty from the model form that results from exchange-correlation functional choice in density functional theory is quantified and found to be much less than the inherent atomic variability in the amorphous network. Extending these amorphous

  9. Effect of doping concentration on point defect structure in As-implanted ZnO

    NASA Astrophysics Data System (ADS)

    Wang, Huan-hua; Yuan, Mengyao

    2017-08-01

    The effect of doping concentration on the point defect structure of As-implanted ZnO single crystal was investigated using diffuse x-ray scattering and photoluminescence spectroscopy. Based on the assumption that the low-dose ion implantation did not shift the phonon dispersion of the lattice, Huang diffuse scattering signals were obtained by subtracting thermal diffuse scattering intensities. We found that the point defects aggregate into defect clusters after annealing, and their average size decreases and concentration increases with increasing the doping concentration. The underlying mechanisms of this counter-intuition result were suggested.

  10. FIBER OPTICS: Role of point defects in the photosensitivity of hydrogen-loaded phosphosilicate glass

    NASA Astrophysics Data System (ADS)

    Larionov, Yu V.

    2010-08-01

    It is shown that point defect modifications in hydrogen-loaded phosphosilicate glass (PSG) do not play a central role in determining its photosensitivity. Photochemical reactions that involve a two-step point defect modification and pre-exposure effect are incapable of accounting for photoinduced refractive index changes. It seems likely that a key role in UV-induced refractive index modifications is played by structural changes in the PSG network. Experimental data are presented that demonstrate intricate network rearrangement dynamics during UV exposure of PSG.

  11. Role of point defects in the photosensitivity of hydrogen-loaded phosphosilicate glass

    SciTech Connect

    Larionov, Yu V

    2010-08-03

    It is shown that point defect modifications in hydrogen-loaded phosphosilicate glass (PSG) do not play a central role in determining its photosensitivity. Photochemical reactions that involve a two-step point defect modification and pre-exposure effect are incapable of accounting for photoinduced refractive index changes. It seems likely that a key role in UV-induced refractive index modifications is played by structural changes in the PSG network. Experimental data are presented that demonstrate intricate network rearrangement dynamics during UV exposure of PSG. (fiber optics)

  12. The role of point defects and defect complexes in silicon device processing. Summary report and papers

    SciTech Connect

    Sopori, B.; Tan, T.Y.

    1994-08-01

    This report is the summary of the third workshop on the role of point defects and defect complexes in silicon device processing. The workshop was organized: (1) to discuss recent progress in the material quality produced by photovoltaic Si manufacturers, (2) to foster the understanding of point defect issues in Si device processing, (3) to review the effects of inhomogeneities on large- area solar cell performance, (4) to discuss how to improve Si solar cell processing, and (5) to develop a new understanding of gettering, defect passivation, and defect annihilation. Separate abstract were prepared for the individual papers, for the database.

  13. Impacts of thermal stress and doping on intrinsic point defect properties and clustering during single crystal silicon and germanium growth from a melt

    NASA Astrophysics Data System (ADS)

    Vanhellemont, Jan; Kamiyama, Eiji; Nakamura, Kozo; Śpiewak, Piotr; Sueoka, Koji

    2017-09-01

    This paper reviews recent considerable progress made in the last few years in understanding the behavior and properties of intrinsic point defects close to moving melt/solid Si interfaces during single crystal Si growth from a melt. The so called Voronkov criterion allows to determine whether the grown Si crystal is interstitial I- or vacancy V-rich. This criterion is written as the ratio Γ of the pulling rate v over the thermal gradient G at the interface. Crystals pulled with Γ above a critical value Γcrit are vacancy-rich while below Γcrit, they are interstitial-rich. Various expressions based on the intrinsic point defect thermal equilibrium concentration and diffusivity have been proposed to calculate Γcrit and are briefly discussed in this paper. Recently it was shown that the thermal stress at the interface and heavy doping with neutral and/or electrically active impurities, have a considerable impact on the intrinsic point defect balance and thus also on Γcrit. Furthermore, high energy barriers of formation energies of I and V around three or four atom layers from (001) free surface support a model in which the boundary conditions of the point defect concentrations at the surface in simulations can be set at fixed values. The situation is quite different for Ge single crystal pulling where the vacancy is always the dominant intrinsic point defect so that the Voronkov criterion cannot be applied. Prediction of vacancy cluster concentration/size distributions as a function of the pulling conditions is however still possible. The possibility of reaching Voronkov criterion conditions for Ge by doping with specific impurities is also discussed. Finally, impacts of stress and doping on self-diffusion in Si and Ge are evaluated with comparing the previous experimental results.

  14. The native point defects of ternary C14 Laves phase Mg2Cu3Si: Ab initio investigation

    NASA Astrophysics Data System (ADS)

    Shi, Xue-Feng; Yao, Xiao-Jing; Yang, Yan; Tang, Bi-Yu

    2017-10-01

    Nine possible native point defects in ternary C14 Laves phase Mg2Cu3Si are investigated from ab initio calculation based on density function theory. The two-dimensional phase diagram of chemical potentials is determined, and then defect formation energy is calculated. The energetic results show that CuSi and CuMg are more favorable over a broad range of chemical potentials. The formation enthalpies for defective Mg2Cu3Si also demonstrate the same stability. Local distortions around point defects increase from SiCu to SiMg, showing that the polyhedral symmetry and coordination number for constituent atoms will affect the structure of defects. The electronic structure shows the strong (Cu, Si)-Si covalent bonding, also indicates that the CuMg is favorable because the weak Mg-Cu bonding is replaced by the strong Cu-Cu bonding, whereas MgCu and MgSi are unfavorable because the strong Cu-Si bonding is replaced by the weak Mg-(Cu, Si) bonding.

  15. Atomic-scale investigation of point defects and hydrogen-solute atmospheres on the edge dislocation mobility in alpha iron

    SciTech Connect

    Bhatia, M. A.; Solanki, K. N.; Groh, S.

    2014-08-14

    In this study, we present atomistic mechanisms of 1/2 [111](11{sup ¯}0) edge dislocation interactions with point defects (hydrogen and vacancies) and hydrogen solute atmospheres in body centered cubic (bcc) iron. In metals such as iron, increases in hydrogen concentration can increase dislocation mobility and/or cleavage-type decohesion. Here, we first investigate the dislocation mobility in the presence of various point defects, i.e., change in the frictional stress as the edge dislocation interacts with (a) vacancy, (b) substitutional hydrogen, (c) one substitutional and one interstitial hydrogen, (d) interstitial hydrogen, (e) vacancy and interstitial hydrogen, and (f) two interstitial hydrogen. Second, we examine the role of a hydrogen-solute atmosphere on the rate of local dislocation velocity. The edge dislocation simulation with a vacancy in the compression side of the dislocation and an interstitial hydrogen atom at the tension side exhibit the strongest mechanical response, suggesting a higher potential barrier and hence, the higher frictional stress (i.e., ∼83% higher than the pure iron Peierls stress). In the case of a dislocation interacting with a vacancy on the compressive side, the vacancy binds with the edge dislocation, resulting in an increase in the friction stress of about 28% when compared with the Peierls stress of an edge dislocation in pure iron. Furthermore, as the applied strain increases, the vacancy migrates through a dislocation transportation mechanism by attaining a velocity of the same order as the dislocation velocity. For the case of the edge dislocation interacting with interstitial hydrogen on the tension side, the hydrogen atom jumps through one layer perpendicular to the glide plane during the pinning-unpinning process. Finally, our simulation of dislocation interactions with hydrogen show first an increase in the local dislocation velocity followed by a pinning of the dislocation core in the atmosphere, resulting in

  16. Atomic-scale investigation of point defects and hydrogen-solute atmospheres on the edge dislocation mobility in alpha iron

    NASA Astrophysics Data System (ADS)

    Bhatia, M. A.; Groh, S.; Solanki, K. N.

    2014-08-01

    In this study, we present atomistic mechanisms of 1/2 [111](1 1 ¯0) edge dislocation interactions with point defects (hydrogen and vacancies) and hydrogen solute atmospheres in body centered cubic (bcc) iron. In metals such as iron, increases in hydrogen concentration can increase dislocation mobility and/or cleavage-type decohesion. Here, we first investigate the dislocation mobility in the presence of various point defects, i.e., change in the frictional stress as the edge dislocation interacts with (a) vacancy, (b) substitutional hydrogen, (c) one substitutional and one interstitial hydrogen, (d) interstitial hydrogen, (e) vacancy and interstitial hydrogen, and (f) two interstitial hydrogen. Second, we examine the role of a hydrogen-solute atmosphere on the rate of local dislocation velocity. The edge dislocation simulation with a vacancy in the compression side of the dislocation and an interstitial hydrogen atom at the tension side exhibit the strongest mechanical response, suggesting a higher potential barrier and hence, the higher frictional stress (i.e., ˜83% higher than the pure iron Peierls stress). In the case of a dislocation interacting with a vacancy on the compressive side, the vacancy binds with the edge dislocation, resulting in an increase in the friction stress of about 28% when compared with the Peierls stress of an edge dislocation in pure iron. Furthermore, as the applied strain increases, the vacancy migrates through a dislocation transportation mechanism by attaining a velocity of the same order as the dislocation velocity. For the case of the edge dislocation interacting with interstitial hydrogen on the tension side, the hydrogen atom jumps through one layer perpendicular to the glide plane during the pinning-unpinning process. Finally, our simulation of dislocation interactions with hydrogen show first an increase in the local dislocation velocity followed by a pinning of the dislocation core in the atmosphere, resulting in resistance

  17. Ultrasonics Studies of Point Defects in Iron, Aluminum-Lithium and Gallium Arsenide

    NASA Astrophysics Data System (ADS)

    Igarashi, Brian

    The ultrasonics studies undertaken in this work illustrate the applicability of ultrasonics to a broad variety of problems. In the case of Fe, the objective is to measure the production and annealing of the diaelastic effect of self-interstitials in Fe. Frenkel Pairs created by 2.3 MeV electron bombardment cause the shear moduli, rm C^' and C _{44}, to soften by (rm -27+/-2)% and (-17+/-4)%, per at.% pair. The magnitudes are of the same order as for Cu, but the observed anisotropy matches that detected in Mo, the only other bcc metal tested. Measurements in an AlLi alloy provide an opportunity to test the first predictions of configurations of point defects derived from first-principles calculations. An Al self-interstitial trapped by a Li atom is predicted to form a complex with trigonal symmetry; however, ultrasonic measurements of an AlLi alloy irradiated by 2.3 MeV electrons give strong evidence that the complex is a mixed dumbbell with tetragonal symmetry. A C^' relaxation peak occurs at ~20.5 K, but no C_{44} relaxation is observed between 2 K and 180 K. Subsequent experiments with Fe added to the alloy demonstrate that the mixed dumbbell migrates as an intact unit between 80 K and 130 K, and it dissociates at 200 K. Cr^{3+} in GaAs has been shown by several thermal conductivity and electron paramagnetic resonance studies to yield a <110 >-orthorhombic Jahn-Teller distortion, but ultrasonic data about this defect is limited. Present ultrasonic measurements of an illuminated sample show that Cr^{3+} gives both C ^' and C_{44 } relaxations. A tunneling model of Cr ^{3+} is developed to account for the 1/T-dependencies of the direct process relaxation rate and relaxation modulus softenings. The model also yields estimates of the Jahn-Teller coefficients of Cr ^{3+}, | V_ {E}| = 4.6 eV/A and | V_{T}| = 1.6 eV/A..

  18. Point defect sink efficiency of low-angle tilt grain boundaries

    NASA Astrophysics Data System (ADS)

    Gu, Yejun; Han, Jian; Dai, Shuyang; Zhu, Yichao; Xiang, Yang; Srolovitz, David J.

    We examine the common assumption that grain boundaries (GBs) are ideal (or perfect) sinks for point defects by comparing and contrasting its implications with an explicit model of a low-angle tilt GB described by an array of edge dislocations which annihilate point defects by climbing. We solve the resultant diffusion equation in the absence and presence of irradiation-induced point defects. The GB sink efficiency depends on the physical parameters describing the boundary geometry (i.e., misorientation), material properties, and/or irradiation conditions (point defect generation and annihilation within the interior of grains). When the constituent dislocation spacing is small (large misorientation), the GB sink efficiency approaches that of the ideal sink. However, for small misorientations, the GB sink efficiency drops rapidly to zero and the ideal sink assumption for the GB fails dramatically. We derive a reduced dimension description of GBs where the influence of GB structure is captured in a single parameter in a Robin boundary condition for the diffusion equation. For the case of a low-angle tilt GB, we explicitly relate this parameter to the GB structure. We discuss the generality of this approach for cases where the low-angle GB model applies and parameterize the model so that it accurately reproduces the results of the two-dimensional dislocation model. The applicability of the approach to more general GBs is discussed as well as the implication of these results for predicting grain size effects under irradiation conditions.

  19. Concentration of point defects in 4H-SiC characterized by a magnetic measurement

    SciTech Connect

    Peng, B.; Jia, R. X. Wang, Y. T.; Dong, L. P.; Hu, J. C.; Zhang, Y. M.

    2016-09-15

    A magnetic method is presented to characterize the concentration of point defects in silicon carbide. In this method, the concentration of common charged point defects, which is related to the density of paramagnetic centers, is determined by fitting the paramagnetic component of the specimen to the Brillouin function. Several parameters in the Brillouin function can be measured such as: the g-factor can be obtained from electron spin resonance spectroscopy, and the magnetic moment of paramagnetic centers can be obtained from positron lifetime spectroscopy combined with a first-principles calculation. To evaluate the characterization method, silicon carbide specimens with different concentrations of point defects are prepared with aluminum ion implantation. The fitting results of the densities of paramagnetic centers for the implanted doses of 1 × 10{sup 14} cm{sup −2}, 1 × 10{sup 15} cm{sup −2} and 1 × 10{sup 16} cm{sup −2} are 6.52 × 10{sup 14}/g, 1.14 × 10{sup 15}/g and 9.45 × 10{sup 14}/g, respectively. The same trends are also observed for the S-parameters in the Doppler broadening spectra. It is shown that this method is an accurate and convenient way to obtain the concentration of point defects in 4H-SiC.

  20. Concentration of point defects in 4H-SiC characterized by a magnetic measurement

    NASA Astrophysics Data System (ADS)

    Peng, B.; Jia, R. X.; Wang, Y. T.; Dong, L. P.; Hu, J. C.; Zhang, Y. M.

    2016-09-01

    A magnetic method is presented to characterize the concentration of point defects in silicon carbide. In this method, the concentration of common charged point defects, which is related to the density of paramagnetic centers, is determined by fitting the paramagnetic component of the specimen to the Brillouin function. Several parameters in the Brillouin function can be measured such as: the g-factor can be obtained from electron spin resonance spectroscopy, and the magnetic moment of paramagnetic centers can be obtained from positron lifetime spectroscopy combined with a first-principles calculation. To evaluate the characterization method, silicon carbide specimens with different concentrations of point defects are prepared with aluminum ion implantation. The fitting results of the densities of paramagnetic centers for the implanted doses of 1 × 1014 cm-2, 1 × 1015 cm-2 and 1 × 1016 cm-2 are 6.52 × 1014/g, 1.14 × 1015/g and 9.45 × 1014/g, respectively. The same trends are also observed for the S-parameters in the Doppler broadening spectra. It is shown that this method is an accurate and convenient way to obtain the concentration of point defects in 4H-SiC.

  1. Point defect study of CuTi and CuTi sub 2

    SciTech Connect

    Shoemaker, J.R.; Lutton, R.T.; Wesley, D.; Wharton, W.R.; Oehrli, M.L.; Herte, M.S.; Sabochick, M.J. ); Lam, N.Q. )

    1991-03-01

    The energies and configurations of interstitials and vacancies in the ordered compounds CuTi and CuTi{sub 2} were determined using atomistic simulation with realistic embedded-atom potentials. The formation energy of an antisite pair was found to be 0.385 and 0.460 eV in CuTi and CuTi{sub 2}, respectively. In both compounds, the creation of a vacancy by the removal of either a Cu or Ti atom resulted in a vacant Cu site, with an adjacent antisite defect in the case of the Ti vacancy. The vacant Cu site in CuTi was found to be very mobile within two adjacent (001) Cu planes, with a migration energy of 0.19 eV, giving rise to two-dimensional migration. The vacancy migration energy across (001) Ti planes, however, was 1.32 eV, which could be lowered to 0.75 or 0.60 eV if one or two Cu antisite defects were initially present in these planes. In CuTi{sub 2}, the vacancy migration energy of 0.92 eV along the (001) Cu plane was significantly higher than in CuTi. The effective vacancy formation energies were calculated to be 1.09 eV and 0.90 eV in CuTi and CuTi{sub 2}, respectively. Interstitials created by inserting either a Cu or Ti atom had complicated configurations in which a Cu {l angle}111{r angle} split interstitial was surrounded by two or three Ti antisite defects. The interstitial formation energy was estimated to be 1.7 eV in CuTi and 1.9 eV in CuTi{sub 2}.

  2. Effect of extended strain fields on point defect phonon scattering in thermoelectric materials

    SciTech Connect

    Ortiz, Brenden R.; Peng, Haowei; Lopez, Armando; Parilla, Philip A.; Lany, Stephan; Toberer, Eric S.

    2015-01-01

    The design of thermoelectric materials often involves the integration of point defects (alloying) as a route to reduce the lattice thermal conductivity. Classically, the point defect scattering strength follows from simple considerations such as mass contrast and the presence of induced strain fields (e.g. radius contrast, coordination changes). While the mass contrast can be easily calculated, the associated strain fields induced by defect chemistry are not readily predicted and are poorly understood. In this work, we use classical and first principles calculations to provide insight into the strain field component of phonon scattering from isoelectronic point defects. Our results also integrate experimental measurements on bulk samples of SnSe and associated alloys with S, Te, Ge, Sr and Ba. These efforts highlight that the strength and extent of the resulting strain field depends strongly on defect chemistry. Strain fields can have a profound impact on the local structure. For example, in alloys containing Ba, the strain fields have significant spatial extent (1 nm in diameter) and produce large shifts in the atomic equilibrium positions (up to 0.5 A). Such chemical complexity suggests that computational assessment of point defects for thermal conductivity depression should be hindered. However, in this work, we present and verify several computational descriptors that correlate well with the experimentally measured strain fields. Furthermore, these descriptors are conceptually transparent and computationally inexpensive, allowing computation to provide a pivotal role in the screening of effective alloys. The further development of point defect engineering could complement or replace nanostructuring when optimizing the thermal conductivity, offering the benefits of thermodynamic stability, and providing more clearly defined defect chemistry.

  3. Point defects in MoS2: Comparison between first-principles simulations and electron spin resonance experiments

    NASA Astrophysics Data System (ADS)

    Houssa, M.; Iordanidou, K.; Pourtois, G.; Afanas'ev, V. V.; Stesmans, A.

    2017-09-01

    Several native point defects in MoS2 are theoretically studied, using first-principles simulations. The isotropic g-values of these defects are computed, and compared to recently reported experimental results, obtained from electron spin resonance experiments performed on MoS2 layers synthesized by the sulfurization of Mo films. We tentatively assign the observed electron spin resonance signal with isotropic g-value of 2.002 to a sulfur antisite defect. This defect presents energy levels in the MoS2 band-gap, and could hamper the proper functioning of MoS2-based field effect transistors. We next study the interaction of H2 molecules with the sulfur antisite defect, using first-principles molecular dynamics simulations and the nudged elastic band method. Our results predict that this defect can be passivated by hydrogen, with a computed activation energy of about 1.5 eV.

  4. Migration Mechanisms of Oxygen Interstitial Clusters in UO2

    SciTech Connect

    Xian-Ming Bai; Anter El-Azab; Jianguo Yu; Todd R. Allen

    2013-01-01

    Understanding the migration kinetics of radiation-induced point defects and defect clusters is a key to predicting the microstructural evolution and mass transport in nuclear fuels. Although the diffusion kinetics of point defects in UO2 is well explored both experimentally and theoretically, the kinetics of defect clusters is not well understood. In this work the migration mechanisms of oxygen interstitial clusters of size one to five atoms (1Oi – 5Oi) in UO2 are investigated by temperature-accelerated dynamics simulations without any a priori assumptions of migration mechanisms. It is found that the migration paths of oxygen interstitial clusters are complex and non-intuitive and that multiple migration paths and barriers exist for some clusters. It is also found that the cluster migration barrier does not increase with increasing cluster size and its magnitude has the following order: 2Oi < 3Oi < 1Oi < 5Oi < 4Oi. Possible finite-size effects are checked with three different sized systems. The results show good agreement with other available experimental and theoretical data. In particular, the relatively large migration barriers of cuboctahedral clusters (4Oi and 5Oi) are in good agreement with the experimentally measured oxygen diffusion activation energy in U4O9, which is thought to contain many such clusters. The cluster migration sequence may explain the interesting relationship between the oxygen diffusivity and stoichiometry in UO2+x.

  5. Point defect determination by photoluminescence and capacitance—voltage characterization in a GaN terahertz Gunn diode

    NASA Astrophysics Data System (ADS)

    Li, Liang; Yang, Lin-An; Zhou, Xiao-Wei; Zhang, Jin-Cheng; Hao, Yue

    2013-08-01

    Photoluminescence (PL) measurement is used to study the point defect distribution in a GaN terahertz Gunn diode, which is able to the degrade high-field transport characteristic during further device operation. PL, secondary ion mass spectroscopy (SIMS), transmission electron microscope (TEM), and capacitance—voltage (C—V) measurements are used to discuss the origin of point defects responsible for the yellow luminescence in structures. The point defect densities of about 1011 cm-2 in structures are extracted by analysis of C—V characterization. After thermal annealing treatment, diminishments of point defect densities in structures are efficiently demonstrated by PL and C—V results.

  6. Ab initio modeling of point defects, self-diffusion, and incorporation of impurities in thorium

    NASA Astrophysics Data System (ADS)

    Daroca, D. Pérez

    2017-02-01

    Research on Generation-IV nuclear reactors has boosted the investigation of thorium as nuclear fuel. By means of first-principles calculations within the framework of density functional theory, structural properties and phonon dispersion curves of Th are obtained. These results agreed very well with previous ones. The stability and formation energies of vacancies, interstitial and divacancies are studied. It is found that vacancies are the energetically preferred defects. The incorporation energies of He, Xe, and Kr atoms in Th defects are analyzed. Self-diffusion, migration paths and activation energies are also calculated.

  7. Confining energy migration in upconversion nanoparticles towards deep ultraviolet lasing

    PubMed Central

    Chen, Xian; Jin, Limin; Kong, Wei; Sun, Tianying; Zhang, Wenfei; Liu, Xinhong; Fan, Jun; Yu, Siu Fung; Wang, Feng

    2016-01-01

    Manipulating particle size is a powerful means of creating unprecedented optical properties in metals and semiconductors. Here we report an insulator system composed of NaYbF4:Tm in which size effect can be harnessed to enhance multiphoton upconversion. Our mechanistic investigations suggest that the phenomenon stems from spatial confinement of energy migration in nanosized structures. We show that confining energy migration constitutes a general and versatile strategy to manipulating multiphoton upconversion, demonstrating an efficient five-photon upconversion emission of Tm3+ in a stoichiometric Yb lattice without suffering from concentration quenching. The high emission intensity is unambiguously substantiated by realizing room-temperature lasing emission at around 311 nm after 980-nm pumping, recording an optical gain two orders of magnitude larger than that of a conventional Yb/Tm-based system operating at 650 nm. Our findings thus highlight the viability of realizing diode-pumped lasing in deep ultraviolet regime for various practical applications. PMID:26739352

  8. Quantifying point defects in Cu2ZnSn(S,Se)4 thin films using resonant x-ray diffraction

    NASA Astrophysics Data System (ADS)

    Stone, Kevin H.; Christensen, Steven T.; Harvey, Steven P.; Teeter, Glenn; Repins, Ingrid L.; Toney, Michael F.

    2016-10-01

    Cu2ZnSn(S,Se)4 is an interesting, earth abundant photovoltaic material, but has suffered from low open circuit voltage. To better understand the film structure, we have measured resonant x-ray diffraction across the Cu and Zn K-edges for the device quality thin films of Cu2ZnSnS4 (8.6% efficiency) and Cu2ZnSn(S,Se)4 (3.5% efficiency). This approach allows for the confirmation of the underlying kesterite structure and quantification of the concentration of point defects and vacancies on the Cu, Zn, and Sn sublattices. Rietveld refinement of powder diffraction data collected at multiple energies is used to determine that there exists a high level of CuZn and ZnCu defects on the 2c and 2d Wyckoff positions. We observe a significantly lower concentration of ZnSn defects and Cu or Zn vacancies.

  9. Quantifying point defects in Cu 2 ZnSn(S,Se) 4 thin films using resonant x-ray diffraction

    DOE PAGES

    Stone, Kevin H.; Christensen, Steven T.; Harvey, Steven P.; ...

    2016-10-17

    Cu 2ZnSn(S,Se)4 is an interesting, earth abundant photovoltaic material, but has suffered from low open circuit voltage. To better understand the film structure, we have measured resonant x-ray diffraction across the Cu and Zn K-edges for the device quality thin films of Cu 2ZnSnS4 (8.6% efficiency) and Cu 2ZnSn(S,Se)4 (3.5% efficiency). This approach allows for the confirmation of the underlying kesterite structure and quantification of the concentration of point defects and vacancies on the Cu, Zn, and Sn sublattices. Rietveld refinement of powder diffraction data collected at multiple energies is used to determine that there exists a high level ofmore » Cu Zn and Zn Cu defects on the 2c and 2d Wyckoff positions. We observe a significantly lower concentration of Zn Sn defects and Cu or Zn vacancies.« less

  10. Quantifying point defects in Cu2ZnSn(S,Se)4 thin films using resonant x-ray diffraction

    SciTech Connect

    Stone, Kevin H.; Christensen, Steven T.; Harvey, Steven P.; Teeter, Glenn; Repins, Ingrid L.; Toney, Michael F.

    2016-10-17

    Cu 2ZnSn(S,Se)4 is an interesting, earth abundant photovoltaic material, but has suffered from low open circuit voltage. To better understand the film structure, we have measured resonant x-ray diffraction across the Cu and Zn K-edges for the device quality thin films of Cu 2ZnSnS4 (8.6% efficiency) and Cu 2ZnSn(S,Se)4 (3.5% efficiency). This approach allows for the confirmation of the underlying kesterite structure and quantification of the concentration of point defects and vacancies on the Cu, Zn, and Sn sublattices. Rietveld refinement of powder diffraction data collected at multiple energies is used to determine that there exists a high level of Cu Zn and Zn Cu defects on the 2c and 2d Wyckoff positions. We observe a significantly lower concentration of Zn Sn defects and Cu or Zn vacancies.

  11. First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S)2 and Cu2ZnSn(Se,S)4-based thin-film photovoltaics

    NASA Astrophysics Data System (ADS)

    Varley, J. B.; Lordi, V.; He, X.; Rockett, A.

    2016-01-01

    We investigate point defects in CdS buffer layers that may arise from intermixing with Cu(In,Ga)Se2 (CIGSe) or Cu2ZnSn(S,Se)4 (CZTSSe) absorber layers in thin-film photovoltaics (PV). Using hybrid functional calculations, we characterize the migration barriers of Cu, In, Ga, Se, Sn, Zn, Na, and K impurities and assess the activation energies necessary for their diffusion into the bulk of the buffer. We find that Cu, In, and Ga are the most mobile defects in CIGS-derived impurities, with diffusion expected to proceed into the buffer via interstitial-hopping and cadmium vacancy-assisted mechanisms at temperatures ˜400 °C. Cu is predicted to strongly favor migration paths within the basal plane of the wurtzite CdS lattice, which may facilitate defect clustering and ultimately the formation of Cu-rich interfacial phases as observed by energy dispersive x-ray spectroscopic elemental maps in real PV devices. Se, Zn, and Sn defects are found to exhibit much larger activation energies and are not expected to diffuse within the CdS bulk at temperatures compatible with typical PV processing temperatures. Lastly, we find that Na interstitials are expected to exhibit slightly lower activation energies than K interstitials despite having a larger migration barrier. Still, we find both alkali species are expected to diffuse via an interstitially mediated mechanism at slightly higher temperatures than enable In, Ga, and Cu diffusion in the bulk. Our results indicate that processing temperatures in excess of ˜400 °C will lead to more interfacial intermixing with CdS buffer layers in CIGSe devices, and less so for CZTSSe absorbers where only Cu is expected to significantly diffuse into the buffer.

  12. First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S){sub 2} and Cu{sub 2}ZnSn(Se,S){sub 4}-based thin-film photovoltaics

    SciTech Connect

    Varley, J. B.; Lordi, V.; He, X.; Rockett, A.

    2016-01-14

    We investigate point defects in CdS buffer layers that may arise from intermixing with Cu(In,Ga)Se{sub 2} (CIGSe) or Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe) absorber layers in thin-film photovoltaics (PV). Using hybrid functional calculations, we characterize the migration barriers of Cu, In, Ga, Se, Sn, Zn, Na, and K impurities and assess the activation energies necessary for their diffusion into the bulk of the buffer. We find that Cu, In, and Ga are the most mobile defects in CIGS-derived impurities, with diffusion expected to proceed into the buffer via interstitial-hopping and cadmium vacancy-assisted mechanisms at temperatures ∼400 °C. Cu is predicted to strongly favor migration paths within the basal plane of the wurtzite CdS lattice, which may facilitate defect clustering and ultimately the formation of Cu-rich interfacial phases as observed by energy dispersive x-ray spectroscopic elemental maps in real PV devices. Se, Zn, and Sn defects are found to exhibit much larger activation energies and are not expected to diffuse within the CdS bulk at temperatures compatible with typical PV processing temperatures. Lastly, we find that Na interstitials are expected to exhibit slightly lower activation energies than K interstitials despite having a larger migration barrier. Still, we find both alkali species are expected to diffuse via an interstitially mediated mechanism at slightly higher temperatures than enable In, Ga, and Cu diffusion in the bulk. Our results indicate that processing temperatures in excess of ∼400 °C will lead to more interfacial intermixing with CdS buffer layers in CIGSe devices, and less so for CZTSSe absorbers where only Cu is expected to significantly diffuse into the buffer.

  13. Effect of wire configuration and point defects on the conductance of gold nano-conductors

    NASA Astrophysics Data System (ADS)

    Barzilai, S.; Tavazza, F.; Levine, L. E.

    2014-04-01

    Gold nanowire (NW) chains are considered a good candidate for nano-electronics devices because they exhibit remarkable structural and electrical properties. One promising nano-conductor candidate is called ‘Hexa1’. It has a two-dimensional, one atom thick structure and was found to spontaneously form during simulations of gold NWs elongations. It is stable and a good conductor when adsorbed on a suitable substrate. In this study, we deepened the investigation of such a NW structure, to explore the effect of the NWs length, point defects and NW junctions on its conductance. We found that the conductance is not affected by the NW length, and that conveniently placed point defects can be used to create resistors. We also found that direction changes in circuits produce conductance bottle necks, therefore decreasing the conductance. However, this decrease can be easily overcome by adding a few atoms to the NW junction.

  14. First-principles study of native point defects in hafnia and zirconia

    NASA Astrophysics Data System (ADS)

    Zheng, J. X.; Ceder, G.; Maxisch, T.; Chim, W. K.; Choi, W. K.

    2007-03-01

    A first-principles study of native point defects in hafnia (HfO2) and zirconia (ZrO2) is carried out to identify dominant defects under different oxygen chemical potentials and Fermi levels. Oxygen vacancies and oxygen interstitials in both HfO2 and ZrO2 show negative- U behavior. It is shown that HfO2 is less prone to the formation of oxygen point defects than ZrO2 under the same oxygen chemical potential. When the Fermi level is constrained to be within the band gap of silicon, the dominant defects are negatively charged hafnium or zirconium vacancies under intermediate to high oxygen chemical potential. We find no evidence for magnetic defects.

  15. Chirality-biased point defects dynamics on a disclination line in a nematic liquid crystal.

    PubMed

    Zywociński, Andrzej; Pawlak, Katarzyna; Hołyst, Robert; Oswald, Patrick

    2005-05-19

    Chiral additives in the nematic liquid crystal can alter the dynamics of point defects moving on a disclination line. They exert a constant force on defects, leading to the bimodal distribution of distances between them at long times. The evolution of the system of defects in the presence of chiral additives provides a very direct proof of the existence of repulsive forces between the defects at large distances. We find that addition of a sufficient amount of chiral compound removes all point defects from the system. The process is studied in the system of 8CB (4-n-octyl-4'-cyanobiphenyl) doped with the chiral compound S811 (from Merck Co.) and in the computer simulations.

  16. Effect of point defects on thermal depoling behavior of bismuth layer-structured ferroelectric ceramics

    NASA Astrophysics Data System (ADS)

    Zeng, Tao; Yan, Haixue; Reece, Michael J.

    2010-11-01

    Effect of point defects on the thermal depoling behavior of bismuth layer-structured ferroelectric Bi2WO6 (BW) and Sr2Bi4Ti5O18 (SBT) ceramics was investigated. Point defects in BW ceramics formed defect dipoles that interacted with the ferroelectric domain structure. These defect dipoles produced pinched polarization-electric field (P-E) hysteresis loops and an irreversible reduction in d33 after annealing below 200 °C. They became decoupled and randomized above 200 °C, and the d33 of BW became stable with increasing temperature from 200 °C up to its Curie point. SBT ceramics with low defect concentration showed symmetric P-E hysteresis loops and good piezoelectric stability with increasing temperature.

  17. Dynamic interactions between nematic point defects in the spinning extrusion duct of spiders.

    PubMed

    De Luca, Gino; Rey, Alejandro D

    2006-04-14

    Spider silk fibers have remarkable mechanical properties as a result of an ultraoptimized spinning process. Silk fibers are spun from a lyotropic nematic liquid crystalline anisotropic fluid phase which undergoes significant structural changes throughout the spinning pathway. In the silk extrusion duct, those structural changes are expected to be driven by elastic-mediated interactions between point defects. In this work, the interaction between two point defects of opposite topological charges located on the axis of a cylindrical cavity is studied using a tensor order parameter formalism. Distinct regimes leading to defect annihilation and structural transitions are described in detail. The driving force setting the defects into motion is also examined. The different results suggest that the tensorial approach is primordial in describing the complicated physics of the problem. The phenomenon described is important to the understanding of the process-induced structuring of silk fibers and to defect physics in a more general context.

  18. Broadening of paramagnetic resonance lines by charged point defects in neodymium-doped scheelites

    NASA Astrophysics Data System (ADS)

    Baibekov, E. I.; Zverev, D. G.; Kurkin, I. N.; Rodionov, A. A.; Malkin, B. Z.; Barbara, B.

    2014-05-01

    We study paramagnetic resonance linewidth in a series of CaWO4 and CaMoO4 crystals with different concentrations of neodymium ions (0.0031-0.81 at %). Experimental data are interpreted in the framework of the statistical theory of line broadening by charged point defects. In our calculations, three different contributions are singled out: arising from the local electric fields, electric field gradients and magnetic fields of the nearby point defects. The interaction parameters are determined from the spectroscopic data available for Nd:CaWO4 crystal. Direct calculations of the linewidth are performed for different crystal orientations with respect to external magnetic field. We conclude that major contribution to the broadening comes from the interactions with random electric fields produced by neodymium and charge compensator ions.

  19. Emerging Diluted Ferromagnetism in High-Tc Superconductors Driven by Point Defect Clusters.

    PubMed

    Gazquez, Jaume; Guzman, Roger; Mishra, Rohan; Bartolomé, Elena; Salafranca, Juan; Magén, Cesar; Varela, Maria; Coll, Mariona; Palau, Anna; Valvidares, S Manuel; Gargiani, Pierluigi; Pellegrin, Eric; Herrero-Martin, Javier; Pennycook, Stephen J; Pantelides, Sokrates T; Puig, Teresa; Obradors, Xavier

    2016-06-01

    Defects in ceramic materials are generally seen as detrimental to their functionality and applicability. Yet, in some complex oxides, defects present an opportunity to enhance some of their properties or even lead to the discovery of exciting physics, particularly in the presence of strong correlations. A paradigmatic case is the high-temperature superconductor YBa2Cu3O7-δ (Y123), in which nanoscale defects play an important role as they can immobilize quantized magnetic flux vortices. Here previously unforeseen point defects buried in Y123 thin films that lead to the formation of ferromagnetic clusters embedded within the superconductor are unveiled. Aberration-corrected scanning transmission microscopy has been used for exploring, on a single unit-cell level, the structure and chemistry resulting from these complex point defects, along with density functional theory calculations, for providing new insights about their nature including an unexpected defect-driven ferromagnetism, and X-ray magnetic circular dichroism for bearing evidence of Cu magnetic moments that align ferromagnetically even below the superconducting critical temperature to form a dilute system of magnetic clusters associated with the point defects.

  20. Emerging Diluted Ferromagnetism in High‐T c Superconductors Driven by Point Defect Clusters

    PubMed Central

    Guzman, Roger.; Mishra, Rohan; Bartolomé, Elena; Salafranca, Juan; Magén, Cesar; Varela, Maria; Coll, Mariona; Palau, Anna; Valvidares, S. Manuel; Gargiani, Pierluigi; Pellegrin, Eric; Herrero‐Martin, Javier.; Pennycook, Stephen J.; Pantelides, Sokrates T.; Puig, Teresa; Obradors, Xavier

    2016-01-01

    Defects in ceramic materials are generally seen as detrimental to their functionality and applicability. Yet, in some complex oxides, defects present an opportunity to enhance some of their properties or even lead to the discovery of exciting physics, particularly in the presence of strong correlations. A paradigmatic case is the high‐temperature superconductor YBa2Cu3O7‐δ (Y123), in which nanoscale defects play an important role as they can immobilize quantized magnetic flux vortices. Here previously unforeseen point defects buried in Y123 thin films that lead to the formation of ferromagnetic clusters embedded within the superconductor are unveiled. Aberration‐corrected scanning transmission microscopy has been used for exploring, on a single unit‐cell level, the structure and chemistry resulting from these complex point defects, along with density functional theory calculations, for providing new insights about their nature including an unexpected defect‐driven ferromagnetism, and X‐ray magnetic circular dichroism for bearing evidence of Cu magnetic moments that align ferromagnetically even below the superconducting critical temperature to form a dilute system of magnetic clusters associated with the point defects. PMID:27812469

  1. New Insights into Intrinsic Point Defects in V2VI3 Thermoelectric Materials

    PubMed Central

    Hu, Lipeng; Zhao, Xinbing

    2016-01-01

    Defects and defect engineering are at the core of many regimes of material research, including the field of thermoelectric study. The 60‐year history of V2VI3 thermoelectric materials is a prime example of how a class of semiconductor material, considered mature several times, can be rejuvenated by better understanding and manipulation of defects. This review aims to provide a systematic account of the underexplored intrinsic point defects in V2VI3 compounds, with regard to (i) their formation and control, and (ii) their interplay with other types of defects towards higher thermoelectric performance. We herein present a convincing case that intrinsic point defects can be actively controlled by extrinsic doping and also via compositional, mechanical, and thermal control at various stages of material synthesis. An up‐to‐date understanding of intrinsic point defects in V2VI3 compounds is summarized in a (χ, r)‐model and applied to elucidating the donor‐like effect. These new insights not only enable more innovative defect engineering in other thermoelectric materials but also, in a broad context, contribute to rational defect design in advanced functional materials at large. PMID:27818905

  2. Surface point defects on bulk oxides: atomically-resolved scanning probe microscopy.

    PubMed

    Setvín, Martin; Wagner, Margareta; Schmid, Michael; Parkinson, Gareth S; Diebold, Ulrike

    2017-03-17

    Metal oxides are abundant in nature and they are some of the most versatile materials for applications ranging from catalysis to novel electronics. The physical and chemical properties of metal oxides are dramatically influenced, and can be judiciously tailored, by defects. Small changes in stoichiometry introduce so-called intrinsic defects, e.g., atomic vacancies and/or interstitials. This review gives an overview of using Scanning Probe Microscopy (SPM), in particular Scanning Tunneling Microscopy (STM), to study the changes in the local geometric and electronic structure related to these intrinsic point defects at the surfaces of metal oxides. Three prototypical systems are discussed: titanium dioxide (TiO2), iron oxides (Fe3O4), and, as an example for a post-transition-metal oxide, indium oxide (In2O3). Each of these three materials prefers a different type of surface point defect: oxygen vacancies, cation vacancies, and cation adatoms, respectively. The different modes of STM imaging and the promising capabilities of non-contact Atomic Force Microscopy (nc-AFM) techniques are discussed, as well as the capability of STM to manipulate single point defects.

  3. Search of point defect transition states in hcp twin boundaries: The monomer method

    SciTech Connect

    Ramunni, V. P.; Alurralde, M. A.; Pasianot, R. C.

    2006-08-01

    We develop the monomer, a molecular statics technique for the search of transition states under conditions of relatively complex atomistic environments. As its counterpart from the literature, the dimer, our method is based on forces evaluation alone and is able to find the saddle configuration without previous knowledge of the equilibrium state across the saddle; at variance with it, the needed local curvature is determined with just one force evaluation per iteration step. The method is here applied to the location of saddle configurations relevant to the migration of vacancies and self-interstitials in the (1121) and (1122) twin boundaries of {alpha}-Zr modeled with an embedded atom type interatomic potential. Besides the fundamental interest of studying migration in these environments of reduced symmetry and dimensionality, we aim at a better understanding of grain boundaries as agents contributing to the mechanical deformation under irradiation conditions. Whereas vacancies have already been studied in the same boundaries employing a different methodology, self-interstitial results are new. For comparison purposes and completeness however, some results relating to vacancies are also included. Our main findings relate to the prediction of very low interstitial migration energies that radically change the anisotropy of bulk migration. This behavior may be associated, though not necessarily, with spatially extended configurations. The results suggest that the picture of grain boundaries as essentially perfect sinks, common to models of irradiation creep and growth, may need revision.

  4. Model of native point defect equilibrium in Cu2ZnSnS4 and application to one-zone annealing

    NASA Astrophysics Data System (ADS)

    Kosyak, V.; Mortazavi Amiri, N. B.; Postnikov, A. V.; Scarpulla, M. A.

    2013-09-01

    We report a quasichemical model for point defect equilibrium in Cu2ZnSnS4 (CZTS). An ab initio calculation was used to estimate the changes in the phonon spectrum of CZTS due to trial point defects and further vibrational free energy, which in turn influences the final defect concentrations. We identify the dominant point defects and estimate the free carrier concentrations as functions of the Zn, Cu, and Sn chemical potentials, the sulfur chemical potential being set by the vapor-solid equilibrium with elemental S at the same temperature as the sample (one-zone annealing). As hinted by calculated low formation enthalpies, either the Cu vacancy (VCu-) or Cu on Zn antisite (CuZn-) acceptors are expected to dominate over a wide range of cation chemical potentials. However, the sulfur vacancy (VS2+) becomes a dominant compensating donor especially for one-zone annealing conditions. We also find that different native defects induce distinct perturbations to the vibrational free energy, resulting in non-trivial qualitative and quantitative shifts in the defect equilibrium. At typical annealing temperatures and Zn-rich conditions, this may introduce especially strong modulations in the concentrations of ZnSn2- and, contrary to enthalpic predictions, of ZnCu+ compensating donors. The modeling indicates that one-zone processing should result in CZTS, which is p-type but extremely compensated because native donor defects are stabilized by the low Fermi level and finite-temperature effects.

  5. Electronic properties and native point defects of high efficient NO oxidation catalysts SmMn2O5

    NASA Astrophysics Data System (ADS)

    Li, Hao-Bo; Yang, Zhi; Liu, Jieyu; Yao, Xiaolong; Xiong, Ka; Liu, Hui; Wang, Wei-Hua; Lu, Feng; Wang, Weichao

    2016-11-01

    Mn-based oxide SmMn2O5 exhibits great catalytic performance in NO oxidation [Wang et al., Science 337, 832 (2012)]. Nevertheless, the fundamental understanding of SmMn2O5 properties is so far not fully accessible. Here, the SmMn2O5 nanoparticles are synthesized through hydrothermal methods, and the pure phase of triclinic SmMn2O5 is characterized by high-resolution tunneling electron microscope and X-ray diffraction. Furthermore, the X-ray photoelectron spectroscopy, absorption, photoluminescence spectra (PL), and density functional theory based first-principles calculations are employed to explore the fundamental electronic structures of pristine and defective SmMn2O5. Combined with band structure calculations, light absorption, and PL spectra, we first show that SmMn2O5 presents an insulating behavior with an indirect band gap of ˜1.0 eV. Between the two types of crystal fields, i.e., octahedral and tetrahedral, the later one contributes to the dz2 of the valence band edge, resulting in superior catalytic performance of NO oxidation. Furthermore, the native point defects in SmMn2O5 are first reported. Among the various native point defects, we demonstrate that oxygen vacancy (VO) shows the lowest formation energy in oxygen poor conditions, while the oxygen interstitial (Oi) and Mn vacancies are energetically favorable in oxygen rich situations. In other words, SmMn2O5 could be potentially utilized as an oxygen storage material.

  6. Emissive Molecular Aggregates and Energy Migration in Luminescent Solar Concentrators.

    PubMed

    Banal, James L; Zhang, Bolong; Jones, David J; Ghiggino, Kenneth P; Wong, Wallace W H

    2017-01-17

    of chromophores exhibiting aggregation-induced emission (AIE) behavior are attractive candidates for LSC applications. Strategic application of AIE chromophores has led to the development of the first organic-based transparent solar concentrator that harvests UV light as well as the demonstration of reabsorption reduction by taking advantage of energy migration processes between chromophores. Further developments led us to the application of perylene diimides using an energy migration/energy transfer approach. To prevent concentration quenching, a molecularly insulated perylene diimide with bulky substituents attached to the imide positions was designed and synthesized. By combining the insulated perylene diimide with a commercial perylene dye as an energy donor-acceptor emitter pair, detrimental luminescence reabsorption was reduced while achieving a high chromophore concentration for efficient light absorption. This Account reviews and reinspects some of our recent work and the improvements in the field of LSCs.

  7. Research Update: Point defects in CdTe{sub x}Se{sub 1−x} crystals grown from a Te-rich solution for applications in detecting radiation

    SciTech Connect

    Gul, R.; Roy, U. N.; Bolotnikov, A. E.; Camarda, G. S.; Cui, Y.; Hossain, A.; Yang, G.; James, R. B.; Lee, W.; Cui, Y.; Burger, A.

    2015-04-01

    We investigated cadmium telluride selenide (CdTeSe) crystals, newly grown by the Traveling Heater Method (THM), for the presence and abundance of point defects. Current Deep Level Transient spectroscopy (I-DLTS) was used to determine the energies of the traps, their capture cross sections, and densities. The bias across the detectors was varied from 1 to 30 V. Four types of point defects were identified, ranging from 10 meV to 0.35 eV. Two dominant traps at energies of 0.18 eV and 0.14 eV were studied in depth. Cd vacancies are found at lower concentrations than other point defects present in the material.

  8. Investigation of point defects and electrical properties of the In-doped CdMnTe grown by traveling heater method

    NASA Astrophysics Data System (ADS)

    Wen, Xuliang; Zhang, Jijun; Mao, Yifei; Min, Jiahua; Liang, Xiaoyan; Huang, Jian; Tang, Ke; Wang, Linjun

    2017-04-01

    The In-doped Cd0.9Mn0.1Te (CdMnTe:In) crystal was grown by the Travelling Heater Method. The crystallity of the CdMnTe:In wafers extracted from different part of the CdMnTe:In ingot was studied including the impurity contents, the Te inclusions and the Mn composition. The point defects in the CdMnTe:In wafers were revealed by the Photo-Induced Current Transient Spectroscopy (PICTS). The ionization energy, the capture cross-section and the concentration of the defect traps in different parts of the ingot were identified. The PICTS result showed the concentration of the VCd decreases from the top part to the tail part along the bulk while the concentration of A-center increase. The wafers from the middle part of the bulk were proved to have less deep level point defects compared to other parts of the crystal bulk, and had higher electronic performance with the resistivity up to 3.07 × 1010 Ω cm and the μτ value up to 1.45 × 10-3 cm2 V-1. The concentration of the deep level point defects plays an important role in the electrical properties, especially for the mobility-lifetime product.

  9. Review of Calculations on Point Defect Properties in Delta-Pu

    SciTech Connect

    Allen, P. G.; Wolfer, W. G.

    2015-09-08

    The results of theoretical predictions of properties for vacancies and self-interstitial atoms (SIA) in δ-Pu are presented and reviewed. Three methods have been used for these predictions, namely the modified embedded atom method (MEAM), density functional theory (DFT) with and without spin polarization, and continuum mechanics (CM) models adapted to plutonium. The properties considered are formation and migration energies, and relaxation volumes of vacancies and SIA. Predicted values vary considerably. Nevertheless, all three methods predict that the activation energy for self-diffusion by vacancies is of similar magnitude as the SIA formation energy. Furthermore, the absolute magnitudes of relaxation volumes for vacancies and SIA are also similar, indicating that there exist no large bias for radiation-induced void swelling.

  10. Bulk, surface and point defect properties in UO2 from a tight-binding variable-charge model

    NASA Astrophysics Data System (ADS)

    Sattonnay, G.; Tétot, R.

    2013-03-01

    A tight-binding variable-charge model (SMTB-Q) has been used to calculate bulk, surface and point defect properties in uranium dioxide. It provides us with a better description of the iono-covalent oxides than classical, purely ionic models. A good agreement is found in the structural properties and cohesive energy between the model and experimental data; the charges calculated on the uranium and oxygen ions are QU = 2.804 and QO =- 1.402 respectively. The stability and relaxation of low index surfaces were evaluated: the (111) surface consistently has the lowest surface energy and the smallest surface relaxation, followed by the (110) surface and the (100) surface, in agreement with previous predictions from semi-empirical potentials and from ab initio calculations. The energy ranking of intrinsic defects is oxygen Frenkel pair < Schottky trio < uranium Frenkel pair, which is consistent with literature. The clustering energy of small vacancy clusters has been also calculated. Additionally, the atomic relaxations and the charge transfer at surfaces and around defects have been investigated. All the results obtained in the present work prove the ability of the SMTB-Q model to describe the bulk properties as well as the surface and defect properties in uranium dioxide. Finally, this model provides us with a new fundamental insight into the role played by the charge transfer in UO2 properties.

  11. Influence of point defects on grain boundary diffusion in oxides. [Annual report, July 1, 1990--March 1, 1992

    SciTech Connect

    Stubican, V.S.

    1991-03-15

    The influence of point defects on grain boundary diffusion of Co ions in NiO was studied using polycrystalline films and bicrystals. Grain boundary diffusion was studied at 750 C at oxygen partial pressure. Two diffusion regions were found. At low oxygen pressures, extrinsic diffusion was observed. Above oxygen pressure of 10{sup {minus}7}, influence of intrinsic point defects was detected. It was determined that grain boundary diffusion was > 3 orders of magnitude faster than volume diffusion. However, it seems that grain boundary diffusion is influenced by the point defects in a similar way as the volume diffusion. 4 figs.

  12. Self-regulation mechanism for charged point defects in hybrid halide perovskites

    DOE PAGES

    Walsh, Aron; Scanlon, David O.; Chen, Shiyou; ...

    2014-12-11

    Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free-carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations, that an origin of this phenomenon is a prevalence of ionic over electronic disorder in stoichiometric materials. Schottky defect formation provides a mechanism to self-regulate the concentration of charge carriers through ionic compensation of charged point defects. The equilibrium charged vacancy concentration is predicted to exceed 0.4 % at room temperature. Furthermore, this behavior, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance.

  13. First-principles study of point defects at a semicoherent interface

    SciTech Connect

    Metsanurk, E.; Tamm, A.; Caro, A.; Aabloo, A.; Klintenberg, M.

    2014-12-19

    Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. Here, we show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. Lastly, we give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.

  14. Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations

    SciTech Connect

    Oba, Fumiyasu

    2016-08-26

    The energetics, structures, and properties of lattice defects in semiconductors are discussed on the basis of predictions using first-principles calculations. New insights into the atomistic and electronic structure of point defects are obtained, including significant off-centering of Ti antisite defects and local octahedral rotation around O vacancies in SrTiO{sub 3}, both of which are accompanied by electron localization. Another example is the formation of a luminous dopant-vacancy complex in cubic BN. Band alignment at semiconductor surfaces and heterointerfaces is also discussed, with a focus on approximation dependence.

  15. First-principles study of point defects at a semicoherent interface

    PubMed Central

    Metsanurk, E.; Tamm, A.; Caro, A.; Aabloo, A.; Klintenberg, M.

    2014-01-01

    Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. We show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. We give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials. PMID:25524061

  16. First-principles study of point defects at a semicoherent interface

    DOE PAGES

    Metsanurk, E.; Tamm, A.; Caro, A.; ...

    2014-12-19

    Most of the atomistic modeling of semicoherent metal-metal interfaces has so far been based on the use of semiempirical interatomic potentials. Here, we show that key conclusions drawn from previous studies are in contradiction with more precise ab-initio calculations. In particular we find that single point defects do not delocalize, but remain compact near the interfacial plane in Cu-Nb multilayers. Lastly, we give a simple qualitative explanation for this difference on the basis of the well known limited transferability of empirical potentials.

  17. Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites**

    PubMed Central

    Walsh, Aron; Scanlon, David O; Chen, Shiyou; Gong, X G; Wei, Su-Huai

    2015-01-01

    Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free-carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations, that an origin of this phenomenon is a prevalence of ionic over electronic disorder in stoichiometric materials. Schottky defect formation provides a mechanism to self-regulate the concentration of charge carriers through ionic compensation of charged point defects. The equilibrium charged vacancy concentration is predicted to exceed 0.4 % at room temperature. This behavior, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance. PMID:25504875

  18. Study of the diffusion of points defects in crystalline silicon using the kinetic ART method

    NASA Astrophysics Data System (ADS)

    Trochet, Mickael; Brommer, Peter; Beland, Laurent-Karim; Joly, Jean-Francois; Mousseau, Normand

    2013-03-01

    Because of the long-time scale involved, the activated diffusion of point defects is often studied in standard molecular dynamics at high temperatures only, making it more difficult to characterize complex diffusion mechanisms. Here, we turn to the study of point defect diffusion in crystalline silicon using kinetic ART (kART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building based on the activation-relaxation technique (ART nouveau). By generating catalogs of diffusion mechanisms and fully incorporating elastic and off-lattice effects, kART is a unique tool for characterizing this problem. More precisely, using kART with the standard Stillinger-Weber potential we consider the evolution of crystalline cells with 1 to 4 vacancies and 1 to 4 interstitials at various temperatures and to provide a detailed picture of both the atomistic diffusion mechanisms and overall kinetics in addition to identifying special configurations such as a 2-interstitial super-diffuser.

  19. In-situ electron paramagnetic resonance studies of paramagnetic point defects in superconducting microwave resonators

    NASA Astrophysics Data System (ADS)

    Zhang, Shengke; Kopas, Cameron; Wagner, Brian; Queen, Daniel; Newman, N.

    2016-09-01

    The physical nature and concentration of paramagnetic point defects in the dielectrics of superconducting planar microwave resonators have been determined using in-situ electron paramagnetic resonance spectroscopy. To perform this work, the quality factor of parallel plate and stripline resonators was measured as a function of the magnitude of a magnetic-field applied parallel to the electrode surfaces. YBa2Cu3O7-δ thin film electrodes proved to be a preferred choice over Nb and MgB2 because they are readily available and have a small surface resistance (Rs) up to high temperatures (˜77 K) and magnetic fields (i.e., <1 T). Stripline resonators with a widely used high performance microwave dielectric, Co2+-doped Ba(Zn1/3Nb2/3)O3, are shown to have losses dominated by d-electron spin-excitations in exchange-coupled Co2+ point-defect clusters, even in the absence of an applied magnetic field. A significant enhanced microwave loss in stripline and parallel plate resonators is found to correlate with the presence of paramagnetic Mn2+ dopants in Ba(Zn1/3Ta2/3)O3 ceramics and dangling bond states in amorphous Si thin films, although the identification of the dominant loss mechanism(s) in these dielectrics requires further investigation.

  20. Calculation of the High-Temperature Point Defects Structure in Te-Rich CdTe

    NASA Astrophysics Data System (ADS)

    Dai, Shujun; Wang, Tao; Liu, Huimin; He, Yihui; Jie, Wanqi

    2016-10-01

    A thermodynamic equilibrium model for CdTe annealed under Te vapor is established, in which possible point defects and a defect reaction existing in undoped and In-doped Te-rich CdTe crystals are taken into consideration. Independent point defects, such as VCd, Cdi, and Tei, as well as defect complexes, namely TeCd-VCd (B complex), {Te}_{{Cd}}^{2 + } - {V}_{{Cd}}^{2 - } (D complex), {In}_{{Cd}}^{ + } - {V}_{{Cd}}^{ - } (A-center) and Tei-VCd (TeCd), are discussed based on the defect chemistry theory. More specially, the mass action law and quasi-chemical equations are used to calculate defects concentration and Fermi level in undoped and doped CdTe crystals with different indium concentrations. It is found that the Fermi level is controlled by a {V}_{{Cd}}^{2 - } , TeCd, and B/D-complex in undoped crystal. The concentration of VCd drops down in an obvious manner and that of TeCd rises for doped crystal with increasing [In].

  1. Reconstruction of carbon atoms around a point defect of a graphene: a hybrid quantum/classical molecular-dynamics simulation.

    PubMed

    Kowaki, Y; Harada, A; Shimojo, F; Hoshino, K

    2009-02-11

    We have investigated the rearrangement of carbon atoms around a point defect of a graphene using a hybrid ab initio/classical molecular-dynamics (MD) simulation method, in which 36 carbon atoms surrounding a point defect are treated by the ab initio MD method and the other 475 carbon atoms relatively far from the point defect are treated by the classical MD method. We have confirmed a formation of a 5-1DB defect (a pentagon and a dangling bond) from the time dependence of atomic configurations and electron density distributions obtained by our simulation. We have found that the pentagon is formed in two different positions around the point defect, and that the two positions appear alternately during the simulation, the frequency of which increases with increasing temperature.

  2. Identification of dopant-induced point defects and their effect on the performance of CZT detectors (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Gul, Rubi; Bolotnikov, Aleksey E.; Camarda, Giuseppe S.; Cui, Yonggang; Didic, Václav; Egarievwe, Stephen U.; Hossain, Anwar; Roy, Utpal N.; Yang, Ge; James, Ralph B.

    2016-09-01

    In our prior research we investigated room-temperature radiation detectors (CZT, CMT, CdMgTe, CTS, among other compound semiconductors) for point defects related to different dopants and impurities. In this talk we will report on our most recent research on newly grown CZT crystals doped with In, In+Al, In+Ni, and In+Sn. The main focus will be on the study of dopant-induced point defects using deep-level current transient spectroscopy (i-DLTS). In addition the performance, ? product, gamma-ray spectral response and internal electric field of the detectors were measured and correlated with the dopant-induced point defects and their concentrations. Characterization of the detectors was carried out using i-DLTS for the point defects, Pockels effect for the internal electric-field distribution, and γ-ray spectroscopy for the spectral properties.

  3. Point defects and diffusion in the upper mantle minerals - Experimental and theoretical insights

    NASA Astrophysics Data System (ADS)

    Dohmen, Ralf

    2010-05-01

    Solid-state diffusion controls a variety of dynamic processes within the Earth, e.g., the rheological behavior of rocks as well as the element and isotopic exchange on different spatial scales. Modeling these processes requires well-defined diffusion coefficients along with appropriate physical models. In the last decade a significant increase in number and improvement of quality of diffusion data for the major mantle minerals olivine, clinopyroxene, and orthopyroxene have been achieved mainly due to improved experimental and analytical techniques. A reliable application of these data to various conditions within the Earth is ultimately linked to a basic and quantitative understanding of the diffusion mechanisms and the parameters affecting the concentration of the relevant point defects. These have to be identified by a combination of experimental studies and point defect thermodynamic models. The availability of a large body of systematic diffusion data makes olivine the mineral of choice to explore this avenue. Diffusion coefficients for monovalent (Li, H), divalent (Fe, Mg, Mn, Ni, Co, Ca, Sr), trivalent (REE, Cr) and tetravalent (Si, Hf) cations as well as O are known typically as a function of temperature, and often as a function of other variables such as pressure, oxygen fugacity or water fugacity. The large amount of experimental data can be reproduced using a quantitative point defect model, which explicitly considers the various minor and trace elements in olivine (Dohmen and Chakraborty, 2007). This method was further developed to consider also H related defects and this provides now a parameterized equation to predict Fe-Mg diffusion (and potentially also Ca, Mn, Ni, etc.) in olivine over the whole range of conditions in the Earth's upper mantle. The approach is perfectly general and can be extended to any other mineral provided enough data are available. Much less is known about diffusion mechanisms and point defects in other major mantle minerals

  4. Fe Mg diffusion in olivine II: point defect chemistry, change of diffusion mechanisms and a model for calculation of diffusion coefficients in natural olivine

    NASA Astrophysics Data System (ADS)

    Dohmen, Ralf; Chakraborty, Sumit

    2007-08-01

    from intrinsic defect formation) lie between -66 and + 15 kJ/mol and migration energies of octahedral cations in olivine are most likely ˜ 260 kJ/mol, consistent with previous inferences (Phys Chem 207:147 162, 1998). Plots are shown for diffusion at various constant fO2 as well as along fO2 buffers, to highlight the difference in behavior between the two. Considering all the diffusion data and constraints from the point defect models, (Fe Mg) diffusion in olivine along [001] is best described by the Master equations: (1) At oxygen fugacities greater than 10-10 Pa: log [D_{{{FeMg}}} (m2/s)] = - 9.21 - {201000 + (P - 105) × 7 × 10^{{- 6}}}/{2.303RT} + 1/6log (fO2 /10^{{- 7}}) + 3X_{{{Fe}}} where T is in Kelvin, P and fO2 is in Pascals, X Fe is the mole fraction of the fayalite component and R is the gas constant in J/mol/K. (2) At oxygen fugacities less than 10-10 Pa: log [D_{{{FeMg}}} (m2/s)] = - 8.91 - {220000 + (P - 105) × 7 × 10^{{- 6}}}/{2.303RT} + 3X_{{{Fe}}} These equations reproduce all of the 113 experimental data points within half an order of magnitude. (3) Alternately, a global equation averaging out the change of mechanism may be used, with somewhat larger errors in reproducing the measured diffusion data. It underestimates data at higher temperatures, and overestimates them at lower temperatures on the average. Note that fO2 is not explicitly considered here, leading to additional sources of error: log [D_{{{FeMg}}} (m2/s)] = - 8.27 - {226000 + (P - 105) × 7 × 10^{{- 6}}}/{2.303RT} + 3X_{{{Fe}}} To obtain diffusion coefficients along [100] and [010], log 6 needs to be subtracted from each of the above equations.

  5. Hybrid Hamiltonian and Green's Function Approach for Studying Native Point Defect Levels in Semiconductor Compounds and Superlattices

    NASA Astrophysics Data System (ADS)

    Krishnamurthy, Srini; Van Orden, Derek; Yu, Zhi-Gang

    2016-09-01

    We have developed a hybrid method that can be applied to study isolated defects in semiconductor compounds and superlattices. The method is a combination of (1) a long-range tight-binding (TB) Hamiltonian, (2) a first-principles Hamiltonian, and (3) a Green's function (GF) formalism. The calculation of the GF requires accurate energy band structure, wave functions, and defect potentials. The TB Hamiltonian with sp 3 orbitals basis ensures accurate band gaps and band masses while providing the functional form for the wave functions. We calculated the band gaps of InAs/GaSb and InAs/InAsSb strained-layer superlattices and found them to agree well with measurements. The change in potentials caused by native point defects (NPDs) was obtained from a first-principles method using Spanish Initiative for Electronic Simulations with Thousands of Atoms, which also uses sp 3 basis. We describe the method of calculating NPD energy levels in compounds and superlattices, obtain some defect levels in GaAs, InAs, InSb, and GaSb compounds, and provide details of the NPD-level calculations.

  6. Polarization reduction in half-metallic Heusler alloys: the effect of point defects and interfaces with semiconductors.

    PubMed

    Picozzi, Silvia; Freeman, Arthur J

    2007-08-08

    Half-metallic full-Heusler alloys represent a promising class of materials for spintronic applications. However, (i) intrinsic point defects in Heusler compounds can be detrimental with respect to their predicted 100% spin polarization at the Fermi level and (ii) when joined to mainstream semiconductors the presence of interface states-which destroys half-metallicity-can degrade their performance. Here, we present an overview of recent first-principles calculations performed to explore both these issues. In particular, we focus on ab initio FLAPW calculations performed for Co(2)MnGe and Co(2)MnSi in the presence of intrinsic defects (such as stoichiometric atomic swaps as well as non-stoichiometric antisites) and when interfaced with GaAs and Ge. Our findings show that Mn antisites, due to their low formation energies, can easily occur, in excellent consistency with experimental observations, and that they do not destroy half-metallicity. On the other hand, Co antisites, which also show a modest formation energy, give rise to defect states at the Fermi level. As for the [001]-ordered interfaces, we show that the strong hybridization in proximity to the junction gives rise to rather broad interface states that locally destroy half-metallicity. However, the bulk gaps (both in the minority spin channel for the Heusler alloy and for both spin channels in the semiconducting side) are fully recovered within a few layers away from the junction.

  7. The role of point defects and defect complexes in silicon device processing. Summary report and papers

    SciTech Connect

    Sopori, B.; Tan, T.Y.

    1994-08-01

    This report is a summary of a workshop hold on August 24--26, 1992. Session 1 of the conference discussed characteristics of various commercial photovoltaic silicon substrates, the nature of impurities and defects in them, and how they are related to the material growth. Session 2 on point defects reviewed the capabilities of theoretical approaches to determine equilibrium structure of defects in the silicon lattice arising from transitional metal impurities and hydrogen. Session 3 was devoted to a discussion of the surface photovoltaic method for characterizing bulk wafer lifetimes, and to detailed studies on the effectiveness of various gettering operations on reducing the deleterious effects of transition metals. Papers presented at the conference are also included in this summary report.

  8. Point defect concentrations and solid solution hardening in NiAl with Fe additions

    SciTech Connect

    Pike, L.M.; Chang, Y.A.; Liu, C.T.

    1997-08-01

    The solid solution hardening behavior exhibited when Fe is added to NiAl is investigated. This is an interesting problem to consider since the ternary Fe additions may choose to occupy either the Ni or the Al sublattice, affecting the hardness at differing rates. Moreover, the addition of Fe may affect the concentrations of other point defects such as vacancies and Ni anti-sites. As a result, unusual effects ranging from rapid hardening to solid solution softening are observed. Alloys with varying amounts of Fe were prepared in Ni-rich (40 at. % Al) and stoichiometric (50 at. % Al) compositions. Vacancy concentrations were measured using lattice parameter and density measurements. The site occupancy of Fe was determined using ALCHEMI. Using these two techniques the site occupancies of all species could be uniquely determined. Significant differences in the defect concentrations as well as the hardening behavior were encountered between the Ni-rich and stoichiometric regimes.

  9. Use of the point defect model to interpret the iron oxidation kinetics under proton irradiation

    SciTech Connect

    Lapuerta, S.; Moncoffre, N.; Jaffrezic, H.; Millard-Pinard, N.; Bererd, N.; Esnouf, C.; Crusset, D.

    2007-03-15

    This article concerns the study of iron corrosion in wet air under mega-electron-volt proton irradiation for different fluxes at room temperature and with a relative humidity fixed to 45%. Oxidized iron sample surfaces are characterized by ion beam analysis (Rutherford backscattering spectrometry and elastic recoil detection analysis), for the elemental analysis. The structural and physicochemical characterization is performed using the x-ray photoelectron spectroscopy and transmission electron microscopy techniques. We have also measured the iron oxidation kinetics. Radiation enhanced diffusion and transport processes have been evidenced. The modeling of the experimental data shows that the apparent oxygen diffusion coefficient increases whereas the oxygen transport velocity decreases as function of flux. Finally, the point defect model has been used to determine the electric field value in the samples. Results have shown that the transport process can be attributed to the presence of an electrical potential gradient.

  10. The interaction of HVEM-generated point-defects with dissociated dislocations

    SciTech Connect

    King, S.L.; Jenkins, M.L. . Dept. of Materials); Kirk, M.A. ); English, C.A. . Materials and Chemistry)

    1991-05-01

    This paper describes experiments we have performed to investigate the mechanisms of interaction of IIVEM-generated point-defects with dissociated dislocations in a series of austenitic Fe-Ni-Cr alloys and review earlier work in Cu-Al alloys and in Ag. In the Fe-Ni-Cr alloys interstitial climb was observed only at favorable sites such as pre-existing jogs, while vacancies clustered near dislocations to form stacking-fault tetrahedra. These observations are similar to those in Ag; the complex climb mechanisms seen in Cu-Al alloys were not found. The differences between materials is believed to be due to differences in the case of interstitial pipe diffusion. 28 refs., 9 figs.

  11. Noise-induced pattern formation in system of point defects subjected to irradiation

    NASA Astrophysics Data System (ADS)

    Kharchenko, V. O.; Kharchenko, D. O.

    2012-11-01

    We consider spatial organization of point defects in the generalized model of defects formation in elastic medium by taking into account defects production by irradiation influence and stochastic contribution for defects dynamics satisfying the fluctuation dissipation relation. We have found that depending on initial conditions and control parameters reduced to defects generation rate caused by irradiation, temperature and the stochastic source intensity different stationary structures of defects can be organized during the system evolution. Studying phase transitions between phases characterized by low- and high defect densities in stochastic system we have shown that such phenomena are described by mechanisms inherent in entropy-driven phase transitions. Stationary patterns are studied by amplitude analysis of unstable slow modes.

  12. Calculated strain response of vibrational modes for H-containing point defects in diamond.

    PubMed

    Goss, Jonathan P; Briddon, Patrick R

    2011-06-28

    The low mass of hydrogen leads to highly localised, high-frequency vibrational modes associated with H-containing defects in crystalline materials. In addition to vibrational spectroscopy, the presence of hydrogen in diamond has been identified from several experimental techniques. In particular, paramagnetic resonance shows that H is often associated with lattice vacancies, but in many cases the microscopic structure of the defects remains to be determined. We present the results of first-principles density-functional modelling of selected H-containing point defects, reporting both the calculated frequencies and the change in frequencies with applied strain. We show that more constrained environments lead to significantly larger strain-related shifts in frequency than more open environments, such as where the H is associated with lattice vacancies.

  13. Self-regulation mechanism for charged point defects in hybrid halide perovskites

    SciTech Connect

    Walsh, Aron; Scanlon, David O.; Chen, Shiyou; Gong, X. G.; Wei, Su -Huai

    2014-12-11

    Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free-carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations, that an origin of this phenomenon is a prevalence of ionic over electronic disorder in stoichiometric materials. Schottky defect formation provides a mechanism to self-regulate the concentration of charge carriers through ionic compensation of charged point defects. The equilibrium charged vacancy concentration is predicted to exceed 0.4 % at room temperature. Furthermore, this behavior, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance.

  14. Diffusion of self-point defects in body-centered cubic iron crystal containing dislocations

    SciTech Connect

    Sivak, A. B.; Romanov, V. A.; Chernov, V. M.

    2010-01-15

    The energetic, crystallographic, and diffusion characteristics of self-point defects (SPDs) (vacancies and self-interstitial atoms (SIAs)) in body-centered cubic (bcc) iron crystal in the absence of stress fields have been obtained by the molecular statics and molecular dynamics methods. The effect of elastic stress fields of dislocations on the characteristics of SPDs (elastic dipoles) has been calculated by the methods of the anisotropic linear theory of elasticity. The SPD diffusion in the elastic fields of edge and screw dislocations (with Burgers vectors 1/2 <111> and <100>) at 293 K has been studied by the kinetic Monte Carlo method. The values of the SPD sink strength of dislocations of different types are obtained. Dislocations are more effective sinks for SIAs than for vacancies. The difference in the sink strengths for SIAs and vacancies in the case of edge dislocations is larger than the screw dislocations.

  15. Influence of point defects and impurities on the dynamical stability of δ-plutonium

    NASA Astrophysics Data System (ADS)

    Dorado, B.; Bieder, J.; Torrent, M.

    2017-06-01

    We use first-principles calculations to provide direct evidence of the effect of aluminum, gallium, iron and uranium on the dynamical stability of δ-plutonium. We first show that the δ phase is dynamically unstable at low temperature, as seen in experiments, and that this stability directly depends on the plutonium 5f orbital occupancies. Then, we demonstrate that both aluminum and gallium stabilize the δ phase, contrary to iron. As for uranium, which is created during self-irradiation and whose effect on plutonium has yet to be understood, we show that it leaves a few unstable vibrational modes and that higher concentrations lead to an almost complete stabilization. Finally, we provide an attempt at a consistent analysis of the experimental Pu-Ga phonon density of states. We show that the presence of gallium can reproduce only partially the experimental measurements, and we investigate how point defects, such as interstitials and vacancies, affect the calculated phonon density of states.

  16. Atomically resolved structural determination of graphene and its point defects via extrapolation assisted phase retrieval

    SciTech Connect

    Latychevskaia, Tatiana; Fink, Hans-Werner

    2015-01-12

    Previously reported crystalline structures obtained by an iterative phase retrieval reconstruction of their diffraction patterns seem to be free from displaying any irregularities or defects in the lattice, which appears to be unrealistic. We demonstrate here that the structure of a nanocrystal including its atomic defects can unambiguously be recovered from its diffraction pattern alone by applying a direct phase retrieval procedure not relying on prior information of the object shape. Individual point defects in the atomic lattice are clearly apparent. Conventional phase retrieval routines assume isotropic scattering. We show that when dealing with electrons, the quantitatively correct transmission function of the sample cannot be retrieved due to anisotropic, strong forward scattering specific to electrons. We summarize the conditions for this phase retrieval method and show that the diffraction pattern can be extrapolated beyond the original record to even reveal formerly not visible Bragg peaks. Such extrapolated wave field pattern leads to enhanced spatial resolution in the reconstruction.

  17. Point defect engineering strategies to suppress A-center formation in silicon

    NASA Astrophysics Data System (ADS)

    Chroneos, A.; Londos, C. A.; Sgourou, E. N.; Pochet, P.

    2011-12-01

    We investigate the impact of tin doping on the formation of vacancy-oxygen pairs (VO or A-centers) and their conversion to VO2 clusters in electron-irradiated silicon. The experimental results are consistent with previous reports that Sn doping suppresses the formation of the A-center. We introduce a model to account for the observed differences under both Sn-poor and Sn-rich doping conditions. Using density functional theory calculations, we propose point defect engineering strategies to reduce the concentration of the deleterious A-centers in silicon. We predict that doping with lead, zirconium, or hafnium will lead to the suppression of the A-centers.

  18. Irradiation temperature effects on the induced point defects in Ge-doped optical fibers.

    NASA Astrophysics Data System (ADS)

    Alessi, A.; Reghioua, I.; Girard, S.; Agnello, S.; Di Francesca, D.; Martin-Samos, L.; Marcandella, C.; Richard, N.; Cannas, M.; Boukenter, A.; Ouerdane, Y.

    2017-02-01

    We present an experimental investigation on the combined effects of temperature and irradiation on Ge-doped optical fibers. Our samples were X-ray (10 keV) irradiated up to 5 kGy with a dose rate of 50 Gy(SiO2)/s changing the irradiation temperature in the range 233-573 K. After irradiation we performed electron paramagnetic resonance (EPR) and confocal microscopy luminescence (CML) measurements. The recorded data prove the generation of different Ge related paramagnetic point defects and of a red emission, different from that of the Ge/Si Non-Bridging Oxygen Hole center. Furthermore, by comparing the behaviour of the EPR signal of the Ge(1) as a function of the irradiation temperature with the one of the red emission we can exclude that this emission is originated by the Ge(1).

  19. Periodic surface structure bifurcation induced by ultrafast laser generated point defect diffusion in GaAs

    SciTech Connect

    Abere, Michael J.; Yalisove, Steven M.; Torralva, Ben

    2016-04-11

    The formation of high spatial frequency laser induced periodic surface structures (HSFL) with period <0.3 λ in GaAs after irradiation with femtosecond laser pulses in air is studied. We have identified a point defect generation mechanism that operates in a specific range of fluences in semiconductors between the band-gap closure and ultrafast-melt thresholds that produces vacancy/interstitial pairs. Stress relaxation, via diffusing defects, forms the 350–400 nm tall and ∼90 nm wide structures through a bifurcation process of lower spatial frequency surface structures. The resulting HSFL are predominately epitaxial single crystals and retain the original GaAs stoichiometry.

  20. Optimizing boron junctions through point defect and stress engineering using carbon and germanium co-implants

    SciTech Connect

    Moroz, Victor; Oh, Yong-Seog; Pramanik, Dipu; Graoui, Houda; Foad, Majeed A.

    2005-08-01

    We report the fabrication of p{sup +}/n junctions using Ge{sup +}, C{sup +}, and B{sup +} co-implantation and a spike anneal. The best junction exhibits a depth of 26 nm, vertical abruptness of 3 nm/decade, and sheet resistance of 520 Ohm/square. The junction location is defined by where the boron concentration drops to 10{sup 18} cm{sup -3}. These junctions are close to the International Technology Roadmap specifications for the 65 nm technology node and are achieved by careful engineering of amorphization, stresses, and point defects. Advanced simulation of boron diffusion is used to understand and optimize the process window. The simulations show that the optimum process completely suppresses the transient-enhanced diffusion of boron and the formation of boron-interstitial clusters. This increases the boron solubility to 20% above the equilibrium solid-state solubility.

  1. Molecular Dynamics Simulation of Point Defect Accumulation in 3C-SiC

    SciTech Connect

    Devanathan, Ram; Gao, Fei; Weber, William J.

    2004-04-05

    Defect accumulation in silicon carbide has been simulated by molecular dynamics using a Brenner-type potential connected smoothly to the Ziegler-Biersack-Littmark potential. Displacement damage in 3C-SiC, which is known to consist of point defects, vacancy and interstitial clusters and anti-site defects, was modelled by introducing random displacements in the Si or C sublattice. SiC was amorphized by Si displacements at a damage level corresponding to 0.15 displacements per atom (dpa) and by C displacements at 0.25 dpa. In both cases, the damage consists of Si and C Frenkel pairs as well as anti-site defects. The results provide evidence that SiC can be amorphized by displacing C atoms exclusively and suggest that short-range disorder provides the driving force for amorphization of SiC.

  2. Electrical properties of point defects in CdS and ZnS

    NASA Astrophysics Data System (ADS)

    Varley, J. B.; Lordi, V.

    2013-09-01

    We investigate native point defects in CdS and ZnS, which are conventional n-type buffer layers used in thin-film solar cells. Using hybrid functional calculations, we characterize the electrical behavior of these defects and also consider common impurities such as O, H, and their complexes. We find cation vacancies are the dominant compensating acceptors and recombination centers, and their effects are more dramatic in ZnS than in CdS. We also determine the band alignment for conventional Cu(In,Ga)Se2-based solar cells, giving insight into why CdS outperforms ZnS and why Zn oxysulfides are promising due to their improved conduction band offsets.

  3. The effects of point defects and stoichiometry on structural phase transitions

    NASA Astrophysics Data System (ADS)

    Toulouse, Jean

    In this report, we have discussed the effects of point defects on structural phase transitions in KMnF sub 3 and KTaO sub 3. KMnF sub 3 is a fluoperovskite that undergoes a cubic-to-tetragonal transition at 186.6 K. Here, this transition has been studied in Li-doped crystals. KTaO sub 3 is an oxyperovskite that does not undergo a phase transition until it is doped with Nb or Li. The transition temperature T sub c is then directly related to the defect or impurity concentration. These two systems are also representative of two separate types of phase transitions. This particular choice was made so as to be able to contrast the respective results obtained on the two systems and thus establish a general framework of reference.

  4. Ab initio study of point defects near stacking faults in 3C-SiC

    SciTech Connect

    Xi, Jianqi; Liu, Bin; Zhang, Yanwen; Weber, William J.

    2016-07-02

    Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stable configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.

  5. Synergistic effect of temperature and point defect on the mechanical properties of single layer and bi-layer graphene

    NASA Astrophysics Data System (ADS)

    Debroy, Sanghamitra; Pavan Kumar, V.; Vijaya Sekhar, K.; Acharyya, Swati Ghosh; Acharyya, Amit

    2017-10-01

    The present study reports a comprehensive molecular dynamics simulation of the effect of a) temperature (300-1073 K at intervals of every 100 K) and b) point defect on the mechanical behaviour of single (armchair and zigzag direction) and bilayer layer graphene (AA and AB stacking). Adaptive intermolecular reactive bond order (AIREBO) potential function was used to describe the many-body short-range interatomic interactions for the single layer graphene sheet. Moreover, Lennard Jones model was considered for bilayer graphene to incorporate the van der Waals interactions among the interlayers of graphene. The effect of temperature on the strain energy of single layer and bilayer graphene was studied in order to understand the difference in mechanical behaviour of the two systems. The strength of the pristine single layer graphene was found to be higher as compared to bilayer AA stacked graphene at all temperatures. It was observed at 1073 K and in the presence of vacancy defect the strength for single layer armchair sheet falls by 30% and for bilayer armchair sheet by 33% as compared to the pristine sheets at 300 K. The AB stacked graphene sheet was found to have a two-step rupture process. The strength of pristine AB sheet was found to decrease by 22% on increase of temperature from 300 K to 1073 K.

  6. Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8.

    PubMed

    Zhang, Chenyang; Han, Chu; Sholl, David S; Schmidt, J R

    2016-02-04

    Zeolitic imidazolate frameworks (ZIFs) are an important class of porous crystalline metal-organic framework (MOF) materials that have attracted widespread attention for applications ranging from gas adsorption and separation to catalysis. Although the bulk crystal structures of MOFs are typically well-characterized, comparatively little is known regarding MOF defect structures. Drawing on analogies with conventional silicon-based zeolites, we utilize computational methods to examine the structure and stability of putative point-defect structures (including vacancies, substitutions, and "dangling" linkers) within the prototypical ZIF-8 structure. Considering both postsynthetic (gas-phase) and synthetic (solution-phase) conditions, we find that several of the defect structures lie low in energy relative to the defect-free parent crystal, with barriers to defect formation that are large but surmountable under relevant temperatures. These results are consistent with prior experimental observations of ZIF stability and reactivity and suggest that defects may play an important role in influencing the long-term stability of MOFs under conditions that include exposure to water vapor and trace contaminants such as acid gases.

  7. Quantifying point defects in Cu2ZnSn(S,Se)4 thin films using resonant x-ray diffraction

    DOE PAGES

    Stone, Kevin H.; Christensen, Steven T.; Harvey, Steven P.; ...

    2016-10-17

    Cu2ZnSn(S,Se)4 is an interesting, earth abundant photovoltaic material, but has suffered from low open circuit voltage. To better understand the film structure, we have measured resonant x-ray diffraction across the Cu and Zn K-edges for the device quality thin films of Cu2ZnSnS4 (8.6% efficiency) and Cu2ZnSn(S,Se)4 (3.5% efficiency). This approach allows for the confirmation of the underlying kesterite structure and quantification of the concentration of point defects and vacancies on the Cu, Zn, and Sn sublattices. Rietveld refinement of powder diffraction data collected at multiple energies is used to determine that there exists a high level of CuZn and ZnCumore » defects on the 2c and 2d Wyckoff positions. Furthermore, we observe a significantly lower concentration of ZnSn defects and Cu or Zn vacancies.« less

  8. Ab initio study of point defects in PbSe and PbTe: Bulk and nanowire

    SciTech Connect

    Wrasse, E. O.; Venezuela, P.; Baierle, R. J.

    2014-11-14

    First principles investigations, within the spin-polarized density functional theory, are performed to study energetic stability and electronic properties of point defects (vacancies and antisites) in PbSe and PbTe: bulk and nanowire (NW). Our results show that the energetic stability of these defects is ruled by relaxation process. These defects have lower formation energies in the nanowire structures as compared to the bulk, being more stable in the surface of the NWs. We also show that in the bulk system only one charge state is stable, otherwise, due to the larger band gaps, more than one charge state may be stable in the NWs. In addition, we have investigated how the presence of intrinsic defects affects the electronic properties of bulk and NW systems. Vacancies give rise to new electronic states near to the edges of the valence and conduction bands while the energetic position of the electronic states from antisites depends on the charge state, being localized inside the band gap or near the edges of the valence or conduction bands. We discuss how these changes in the electronic properties due to intrinsic defects may affect the thermoelectric properties of PbSe and PbTe NWs.

  9. Ab initio study of point defects near stacking faults in 3C-SiC

    SciTech Connect

    Xi, Jianqi; Liu, Bin; Zhang, Yanwen; Weber, William J.

    2016-07-02

    Interactions between point defects and stacking faults in 3C-SiC are studied using an ab initio method based on density functional theory. The results show that the discontinuity of the stacking sequence considerably affects the configurations and behavior of intrinsic defects, especially in the case of silicon interstitials. The existence of an intrinsic stacking fault (missing a C-Si bilayer) shortens the distance between the tetrahedral-center site and its second-nearest-neighboring silicon layer, making the tetrahedral silicon interstitial unstable. Instead of a tetrahedral configuration with four C neighbors, a pyramid-like interstitial structure with a defect state within the band gap becomes a stable configuration. In addition, orientation rotation occurs in the split interstitials that has diverse effects on the energy landscape of silicon and carbon split interstitials in the stacking fault region. Moreover, our analyses of ionic relaxation and electronic structure of vacancies show that the built-in strain field, owing to the existence of the stacking fault, makes the local environment around vacancies more complex than that in the bulk.

  10. Point defects: Their influence on electron trapping, resistivity, and electron mobility-lifetime product in CdTe{sub x}Se{sub 1−x} detectors

    SciTech Connect

    Gul, R.; Roy, U. N.; Bolotnikov, A. E.; Camarda, G. S.; Cui, Y.; Hossain, A.; Yang, G.; James, R. B.; Egarievwe, S. U.

    2016-01-14

    In this research, we assessed the abundance of point defects and their influence on the resistivity, the electron mobility-lifetime (μτ{sub e}) product, and the electron trapping time in CdTeSe crystals grown under different conditions using the traveling heater method. We used current-deep level transient spectroscopy to determine the traps' energy, their capture cross-section, and their concentration. Further, we used these data to determine the trapping and de-trapping times for the charge carriers. The data show that detectors with a lower concentration of In-dopant have a higher density of A-centers and Cd double vacancies (V{sub Cd}{sup - -}). The high concentrations of V{sub Cd}{sup - -} and A-centers, along with the deep trap at 0.86 eV and low density of 1.1 eV energy traps, are the major cause of the detectors' low resistivity, and most probably, a major contributor to the low μτ{sub e} product. Our results indicate that the energy levels of point defects in the bandgap, their concentrations, capture cross-sections, and their trapping and de-trapping times play an important role in the detector's performance, especially for devices that rely solely on electron transport.

  11. Bats on a Budget: Torpor-Assisted Migration Saves Time and Energy

    PubMed Central

    McGuire, Liam P.; Jonasson, Kristin A.; Guglielmo, Christopher G.

    2014-01-01

    Bats and birds must balance time and energy budgets during migration. Migrating bats face similar physiological challenges to birds, but nocturnality creates special challenges for bats, such as a conflict between travelling and refueling, which many birds avoid by feeding in daylight and flying at night. As endothermic animals, bats and birds alike must expend substantial amounts of energy to maintain high body temperatures. For migratory birds refueling at stopovers, remaining euthermic during inactive periods reduces the net refuelling rate, thereby prolonging stopover duration and delaying subsequent movement. We hypothesized that bats could mitigate similar ambient-temperature dependent costs by using a torpor-assisted migration strategy. We studied silver-haired bats Lasionycteris noctivagans during autumn migration using a combination of respirometry and temperature-sensitive radiotelemetry to estimate energy costs incurred under ambient temperature conditions, and the energy that bats saved by using torpor during daytime roosting periods. All bats, regardless of sex, age, or body condition used torpor at stopover and saved up to 91% of the energy they would have expended to remain euthermic. Furthermore, bats modulated use of torpor depending on ambient temperature. By adjusting the time spent torpid, bats achieved a rate of energy expenditure independent of the ambient temperature encountered at stopover. By lowering body temperature during inactive periods, fuel stores are spared, reducing the need for refuelling. Optimal migration models consider trade-offs between time and energy. Heterothermy provides a physiological strategy that allows bats to conserve energy without paying a time penalty as they migrate. Although uncommon, some avian lineages are known to use heterothermy, and current theoretical models of migration may not be appropriate for these groups. We propose that thermoregulatory strategies should be an important consideration of future

  12. Oxygen Point Defect Chemistry in Ruddlesden-Popper Oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu).

    PubMed

    Xie, Wei; Lee, Yueh-Lin; Shao-Horn, Yang; Morgan, Dane

    2016-05-19

    Stability of oxygen point defects in Ruddlesden-Popper oxides (La1-xSrx)2MO4±δ (M = Co, Ni, Cu) is studied with density functional theory calculations to determine their stable sites, charge states, and energetics as functions of Sr content (x), transition metal (M), and defect concentration (δ). We demonstrate that the dominant O point defects can change between oxide interstitials, peroxide interstitials, and vacancies. In general, increasing x and atomic number of M stabilizes peroxide over oxide interstitials as well as vacancies over both peroxide and oxide interstitials; increasing δ destabilizes both oxide interstitials and vacancies but barely affects peroxide interstitials. We also demonstrate that the O 2p-band center is a powerful descriptor for these materials and correlates linearly with the formation energy of all defects. The trends of formation energy versus x, M, and δ and the correlation with O 2p-band center are explained in terms of oxidation chemistry and electronic structure.

  13. Temperature dependence of the point defect properties of GaN thin films studied by terahertz time-domain spectroscopy

    NASA Astrophysics Data System (ADS)

    Fang, HeNan; Zhang, Rong; Liu, Bin; Li, YeCao; Fu, DeYi; Li, Yi; Xie, ZiLi; Zhuang, Zhe; Zheng, YouDou; Wu, JingBo; Jin, BiaoBing; Chen, Jian; Wu, PeiHeng

    2013-11-01

    The dielectric functions of GaN for the temperature and frequency ranges of 10-300 K and 0.3-1 THz are obtained using terahertz time-domain spectroscopy. It is found that there are oscillations of the dielectric functions at various temperatures. Physically, the oscillation behavior is attributed to the resonance states of the point defects in the material. Furthermore, the dielectric functions are well fitted by the combination of the simple Drude model together with the classical damped oscillator model. According to the values of the fitting parameters, the concentration and electron lifetime of the point defects for various temperatures are determined, and the temperature dependences of them are in accordance with the previously reported result. Therefore, terahertz time-domain spectroscopy can be considered as a promising technique for investigating the relevant characteristics of the point defects in semiconductor materials.

  14. Effect of ion velocity on creation of point defects halos of latent tracks in LiF

    NASA Astrophysics Data System (ADS)

    Volkov, A. E.; Schwartz, K.; Medvedev, N. A.; Trautmann, C.

    2017-09-01

    Parameters of point defects halos (F-color centers) created due to decays of self-trapped valence holes generated in nanometric vicinities of trajectories of gold ions of 275 MeV and 2187 MeV in LiF are estimated in absorption spectroscopy experiments. Such ions have approximately the same electronic stopping: 24.6 keV/nm and 22.9 keV/nm, respectively. In contrast to the usual concept of the velocity effect that a slower ion produces larger structure changes due to a higher density of the deposited energy, the opposite effect occurs for the defect halo revealing a larger radius and a larger defect concentration for an ion of the higher velocity realizing the same energy loss. Spatial spreading of generated valence holes before their self-trapping (500 fs) forms the size of the defect halos around the trajectories of the applied ions. Simulations with Monte-Carlo code TREKIS show no significant difference in the initial spatial distributions of these valence holes by the times of finishing of ionization cascades (∼10 fs after the projectile passage) within the radii of the defect halos deduced from the experiments. Using these distributions as initial conditions for spatial spreading of generated valence holes and taking into account the difference between the defect halo radii, the diffusion coefficients of these holes near the trajectories of 275 and 2187 MeV Au ions in LiF are estimated showing about six times larger value in tracks of the faster ion for irradiations at room temperatures. Presence of H-color centers changes considerably the kinetics of the created defect ensemble in the defect halo resulting in differences between the defect halo parameters in LiF crystals irradiated at 8 K vs. 300 K.

  15. Point defect formation in optical materials expos ed to the space environment

    NASA Technical Reports Server (NTRS)

    Allen, J. L.; Seifert, N.; Yao, Y.; Albridge, R. G.; Barnes, A. V.; Tolk, N. H.; Strauss, A. M.; Linton, Roger C.; Kamenetzky, R. R.; Vaughn, Jason A.

    1995-01-01

    Point defect formation associated with early stages of optical damage was observed unexpectedly in two, and possibly three, different optical materials subjected to short-duration space exposure. Three calcium fluoride, two lithium fluoride, and three magnesium fluoride samples were flown on Space Shuttle flight STS-46 as part of the Evaluation of Oxygen Interactions with Materials - Third Phase experiment. One each of the calcium and magnesium fluoride samples was held at a fixed temperature of 60 C during the space exposure, while the temperatures of the other samples were allowed to vary with the ambient temperature of the shuttle cargo bay. Pre-flight and post-flight optical absorption measurements were performed on all of the samples. With the possible exception of the magnesium fluoride samples, every sample clearly showed the formation of F-centers in that section of the sample that was exposed to the low earth orbit environment. Solar vacuum ultraviolet radiation is the most probable primary cause of the defect formation; however, the resulting surface metallization may be synergistically altered by the atomic oxygen environment.

  16. Surface structure and structural point defects of liquid and amorphous aluminosilicate nanoparticles

    NASA Astrophysics Data System (ADS)

    Linh, Nguyen Ngoc; Van Hoang, Vo

    2008-07-01

    The surface structure of liquid and amorphous aluminosilicate nanoparticles of composition Al2O3·2SiO2 has been investigated in a model of different sizes ranging from 2.0 to 5.0 nm with the Born-Mayer type pair potential under non-periodic boundary conditions. Models have been obtained by cooling from the melts at a constant density of 2.6 g cm-3 via molecular dynamics (MD) simulation. The surface structure has been investigated via the coordination number, bond-angle distributions and structural point defects. Calculations show that surface effects on surface static and thermodynamic properties of models are significant according to the change in the number of Al atoms in the surface layers. Evolution of the local environment of oxygen in the surface shell of nanoparticles upon cooling from the melt toward the glassy state was also found and discussed. In addition, the nanosize dependence of the glass transition temperature was presented.

  17. Computer modeling of point defects, polarons, excitons, and surfaces in perovskite ferroelectrics

    NASA Astrophysics Data System (ADS)

    Borstel, Gunnar; Eglitis, Robert I.; Kotomin, Eugene A.; Heifets, Eugene

    2003-08-01

    We review results of our recent large-scale computer simulations of point defects, excitons and polarons in ABO3 perovskite crystals, focusing mostly on KNbO3 and KTaO3 as representative examples. We have calculated the atomic and electronic structure of defects, their optical absorption and defect-induced electron density redistribution. The majority of results are obtained using the quantum chemical method of the intermediate neglect of differential overlap (INDO) based on the Hartree-Frock formalism. The main findings are compared with results of ab initio Density Functional Theory (FP-LMTO) first-principles calculations. The results of the electronic structure calculations for different terminations of SrTiO3 (100) thin films are discussed. These calculations are based on the ab initio Hartree-Fock (HF) method and Density Functional Theory (DFT). Results are compared with previous ab initio plane-wave LDA and classical Shell Model (SM) calculations. Calculated considerable increase of the Ti-O chemical bond nearby the surface is confirmed by experimental data.

  18. A three-dimensional optical photonic crystal with designed point defects.

    PubMed

    Qi, Minghao; Lidorikis, Elefterios; Rakich, Peter T; Johnson, Steven G; Joannopoulos, J D; Ippen, Erich P; Smith, Henry I

    2004-06-03

    Photonic crystals offer unprecedented opportunities for miniaturization and integration of optical devices. They also exhibit a variety of new physical phenomena, including suppression or enhancement of spontaneous emission, low-threshold lasing, and quantum information processing. Various techniques for the fabrication of three-dimensional (3D) photonic crystals--such as silicon micromachining, wafer fusion bonding, holographic lithography, self-assembly, angled-etching, micromanipulation, glancing-angle deposition and auto-cloning--have been proposed and demonstrated with different levels of success. However, a critical step towards the fabrication of functional 3D devices, that is, the incorporation of microcavities or waveguides in a controllable way, has not been achieved at optical wavelengths. Here we present the fabrication of 3D photonic crystals that are particularly suited for optical device integration using a lithographic layer-by-layer approach. Point-defect microcavities are introduced during the fabrication process and optical measurements show they have resonant signatures around telecommunications wavelengths (1.3-1.5 microm). Measurements of reflectance and transmittance at near-infrared are in good agreement with numerical simulations.

  19. Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms

    SciTech Connect

    Wang, Gaoxue E-mail: pandey@mtu.edu Pandey, Ravindra E-mail: pandey@mtu.edu; Karna, Shashi P. E-mail: pandey@mtu.edu

    2015-04-27

    Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O, and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp{sup 3} bonds of phosphorene and reside at the interstitial sites in the 2D lattice by forming sp{sup 2} like bonds with the native atoms. On the other hand, N, O, and F, which are more electronegative than P, prefer the surface sites by attracting the lone pairs of phosphorene. B, N, and F adsorption will also introduce local magnetic moment to the lattice. Moreover, B, C, N, and F adatoms will modify the band gap of phosphorene, yielding metallic transverse tunneling characters. Oxygen does not modify the band gap of phosphorene, and a diode like tunneling behavior is observed. Our results therefore offer a possible route to tailor the electronic and magnetic properties of phosphorene by the adatom functionalization and provide the physical insights of the environmental sensitivity of phosphorene, which will be helpful to experimentalists in evaluating the performance and aging effects of phosphorene-based electronic devices.

  20. Quantum Monte Carlo models of substitutional point defects in zinc oxide and zinc selenide

    NASA Astrophysics Data System (ADS)

    Yu, Jaehyung; Ertekin, Elif

    2015-03-01

    Introducing dopants into semiconductors allows manipulation of electrical and optical properties, useful for applications such as optoelectronics and photovoltaics. While first principles quantitative descriptions of the defects properties in semiconductors are critical to understanding and engineering dopants in semiconductors, obtaining accurate descriptions has proven challenging in the past. Here we demonstrate the use of quantum Monte Carlo (QMC) methods to describing the properties of point defects in zinc oxide and zinc selenide. Due to its direct treatment of electron correlation, the QMC method is capable of accurate calculation of band gaps and defect behaviors. We describe the energetics and potential barrier to forming gallium DX-center defects according to QMC in zinc selenide, and compare the description to those of conventional and hybrid DFT. We also use QMC to determine the defect transition levels for nitrogen defects in zinc oxide, and show that QMC obtains descriptions that are in good agreement with GW and beyond-DFT approaches. Our results demonstrate the importance of accurate descriptions of electron correlation in the calculation of defect properties of semiconductors.

  1. Point defects induced in ion irradiated 4H-SiC probed by exciton lines

    NASA Astrophysics Data System (ADS)

    Litrico, G.; Zimbone, M.; Calcagno, L.; Musumeci, P.; Baratta, G. A.; Fotil, G.

    2009-05-01

    The defects produced in 4H-SiC epitaxial layers by irradiation with a 200 keV H+ ion beam in the fluence range 6.5 × 1011-1.8 × 1013 ions/cm2 are investigated by Low Temperature Photoluminescence (LTPL-40 K). The defects produced by ion beam irradiation induce the formation of some sharp lines called "alphabet lines" in the photoluminescence spectra in the 425-443 nm range, due to the recombination of excitons at structural defects. From the LTPL lines intensity trend, as function of proton fluence, it is possible to single out two groups of peaks: the P1 lines (e, f, g) and the P2 lines (a, b, c, d) that exhibit different trends with the ion fluence. The P1 group normalized yield increases with ion fluence, reaches a maximum at 2.5 × 1012 ions/cm2 and then decreases. The P2 group normalized yield, instead, exhibits a formation threshold at low fluence, then increases until a maximum value at a fluence of 3.5 × 1012 ions/cm2 and decreases at higher fluence, reaching a value of 50% of the maximum yield. The behaviour of P1 and P2 lines, with ion fluence, indicates a production of point defects at low fluence, followed by a subsequent local rearrangement creating complex defects at high fluence.

  2. Point Defects in Carbon Nanotubes: ab initio and Force-Fields Based Simulations

    NASA Astrophysics Data System (ADS)

    Kroes, Jaap; Pietrucci, Fabio; Curioni, Alessandro; Andreoni, Wanda

    2014-03-01

    We present an extended investigation of point defects in carbon nanotubes (CNTs) and their effects on mechanical and electronic properties. This study is based on large-scale calculations using DFT with exchange and correlation functionals of the GGA - including empirical corrections for van-der-Waals interactions - and of the hybrid type. Additional simulations using classical interatomic potentials allow us to obtain a critical comparison between the outcome of DFT and force-fields. The CNT models adopted have a range of sizes and chiralities. In particular, (i) our simulations of oxygen chemisorption revealed a tendency to clustering and the existence of kinetic traps (epoxides), which explain STS data; (ii) the extension to oxygen isovalent species on CNTs and other graphitic surfaces has suggested a simple predictive model for the chemisorption pattern. Moreover, (iii) our analysis shows an intrinsic difficulty of available force fields to account for the energetics of vacancies and adsorption site preferences. Additional results aiming at characterizing the interaction of nitrogen oxides (NOx) with the CNT surface will also be presented. Work supported by SNSF Nano-Tera.ch and CSCS.

  3. Native Point Defects in GaN: A Hybrid-Functional Study

    NASA Astrophysics Data System (ADS)

    Diallo, I. C.; Demchenko, D. O.

    2016-12-01

    We present a systematic study of properties of common native point defects in GaN based on hybrid density-functional calculations. These defects include vacancies, interstitials, antisites, and common complexes. Using configuration coordinate diagrams, we estimate the likelihood of defects to be radiative or nonradiative. Our results show that gallium vacancies exhibit a large magnetic moment in the neutral charge state and are most likely nonradiative. This is in contrast to nitrogen vacancies, which are probable sources of the experimentally observed green-luminescence band peaking at 2.35 eV in undoped GaN. We also show that infrared photoluminescence (PL) bands that are created by 2.5-MeV electron irradiation in GaN can be explained by the formation of native defects. Namely, the interstitial gallium is likely to be responsible for the narrow infrared PL band centered around 0.85 eV, with a phonon fine structure at 0.88 eV; the gallium-nitrogen divacancies are possible sources of the broad PL band with a peak at 0.95 eV.

  4. Electron spin resonance study of point defects in thermal GaAs/GaAs-oxide structures

    NASA Astrophysics Data System (ADS)

    Nguyen, S.; Afanas'ev, V. V.; Stesmans, A.

    2012-12-01

    In an attempt to atomically assess interface and oxide-related point defects, a first basic multifrequency low-temperature electron spin resonance study has been carried out on semi-insulating (Fe compensated) GaAs/oxide structures, implying both powders and (100)GaAs/oxide slices, thermally grown in the range Tox=350-615 °C. Various spectra are observed: As for powders, this includes the 4-line EL2 defect spectrum centered at g~2.043 and characterized by the isotropic hyperfine constant Aiso~ 910 G, ascribed to the 75AsGa+ antisite defect. Observed in freshly crushed powder, it substantially increases in density with oxidation, in line with theoretical expectation; A maximum appears reached for at Tox~440 °C. It is not observed in the parent c-GaAs wafer. A second isotropic signal is observed at g~1.937 in powders for Tox in the range 510-615 °C, but only after additional VUV irradiation; it may correspond to As clusters. In bulk (100)GaAs, we observe the 5-branch spectrum of substitutional Fe impurities (spin S=5/2) in GaAs, with inferred crystal field constant a ≈ 360 G, well in line with previous observations. The results are discussed within the framework of advanced theoretical interface and defect models and previous experimental assessment.

  5. Structural and Optical Properties of Point Defects in α-SiO2 Cluster

    NASA Astrophysics Data System (ADS)

    Liu, Meng; Lu, Peng-Fei; Yang, Yang; Wu, Li-Yuan; Su, Rui; Chen, Jun

    2015-08-01

    First-principles methods based on the density functional theory (DFT) are used in order to calculate the structural and optical properties of α-SiO2 cluster with the non-bridging oxygen hole centers (NBOHC) and NBOHC-E' defects. We clarify the stable structure of the NBOHC-E' point defects for the first time using the functional B3LYP, which is also tested to investigate the influence of electronic properties. The calculation is carried out for cluster configurations extracted from supercell. The results of optical absorption peak for Si2O7H6 and Si5O16H12 with NBOHC-E' defects are found at 2.66 eV, which is higher than the often observed OA peak at 2.0 eV for the NBOHC defect in α-SiO2. The overall absorption spectra are in qualitative agreement with the experiment. Supported by the National Basic Research Program of China (973 Program) under Grant No. 2014CB643900, the Open Fund of IPOC (BUPT), the Open Program of State Key Laboratory of Functional Materials for Informatics, and the National Natural Science Foundation of China under Grant No. 61440061

  6. Remarkable suppression of thermal conductivity by point defects in MoS2 nanoribbons

    NASA Astrophysics Data System (ADS)

    Wang, Yongchun; Zhang, Kaiwang; Xie, Guofeng

    2016-01-01

    By applying non-equilibrium molecular dynamics simulation, we investigate the effect of point defects on thermal conductivity of MoS2 nanoribbons, such as sulfur vacancies (VS) and oxygen substitutions to sulfur (SO). It is found that both VS and SO can significantly reduce thermal conductivity of monolayer MoS2 nanoribbons, but the suppression of thermal conductivity by vacancies is stronger than that by substitutions. For armchair MoS2 nanoribbon of 41.1 nm length and 4.4 nm width, when defect density is only 1.5%, the reduction of thermal conductivity at room temperature by VS defects and SO defects is 42.3% and 35.1%, respectively. We perform the vibrational eigenmodes analysis and find that the strong localization of phonons of all modes by defects results in the severe reduction of thermal conductivity of MoS2 nanoribbons. Further spectra analysis reveals that the localized modes are located in the sites of defects and the sites around defects, due to the change of force constant at these sites. Our findings are helpful for understanding and tuning the thermal conductivity of MoS2 nanoribbons by defect engineering.

  7. Theoretical characterisation of point defects on a MoS2 monolayer by scanning tunnelling microscopy.

    PubMed

    González, C; Biel, B; Dappe, Y J

    2016-03-11

    Different S and Mo vacancies as well as their corresponding antisite defects in a free-standing MoS2 monolayer are analysed by means of scanning tunnelling microscopy (STM) simulations. Our theoretical methodology, based on the Keldysh nonequilibrium Green function formalism within the density functional theory (DFT) approach, is applied to simulate STM images for different voltages and tip heights. Combining the geometrical and electronic effects, all features of the different STM images can be explained, providing a valuable guide for future experiments. Our results confirm previous reports on S atom imaging, but also reveal a strong dependence on the applied bias for vacancies and antisite defects that include extra S atoms. By contrast, when additional Mo atoms cover the S vacancies, the MoS2 gap vanishes and a bias-independent bright protrusion is obtained in the STM image. Finally, we show that the inclusion of these point defects promotes the emergence of reactive dangling bonds that may act as efficient adsorption sites for external adsorbates.

  8. Effect of intrinsic point defects on ferroelectric polarization behavior of SrTiO3

    NASA Astrophysics Data System (ADS)

    Klyukin, Konstantin; Alexandrov, Vitaly

    2017-01-01

    The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO3 on ferroelectric polarization and switching mechanisms is investigated by means of density-functional-theory based calculations and the Berry phase approach. Our results show that both the titanium TiSr•• and strontium SrTi'' antisite defects induce ferroelectric polarization in SrTiO3, with the TiSr•• defect causing a more pronounced spontaneous polarization and higher activation barriers of polarization reversal than SrTi''. The presence of oxygen vacancies bound to the antisite defects can either enhance or diminish polarization depending on the configuration of the defect pair, but it always leads to larger activation barriers of polarization switching as compared to the antisite defects with no oxygen vacancies. We also show that the magnitude of spontaneous polarization in SrTiO3 can be tuned by controlling the degree of Sr/Ti nonstroichiometry. Other intrinsic point defects such as Frenkel defect pairs and electron small polarons also contribute to the emergence of ferroelectric polarization in SrTiO3.

  9. Effect of point defects on the thermal conductivity of UO2: molecular dynamics simulations

    SciTech Connect

    Liu, Xiang-Yang; Stanek, Christopher Richard; Andersson, Anders David Ragnar

    2015-07-21

    The thermal conductivity of uranium dioxide (UO2) fuel is an important materials property that affects fuel performance since it is a key parameter determining the temperature distribution in the fuel, thus governing, e.g., dimensional changes due to thermal expansion, fission gas release rates, etc. [1] The thermal conductivity of UO2 nuclear fuel is also affected by fission gas, fission products, defects, and microstructural features such as grain boundaries. Here, molecular dynamics (MD) simulations are carried out to determine quantitatively, the effect of irradiation induced point defects on the thermal conductivity of UO2, as a function of defect concentrations, for a range of temperatures, 300 – 1500 K. The results will be used to develop enhanced continuum thermal conductivity models for MARMOT and BISON by INL. These models express the thermal conductivity as a function of microstructure state-variables, thus enabling thermal conductivity models with closer connection to the physical state of the fuel [2].

  10. Role of Point Defects on the Reactivity of Reconstructed Anatase Titanium Dioxide (001) Surface

    SciTech Connect

    Wang, Yang; Sun, Huijuan; Tan, Shijing; Feng, Hao; Cheng, Zhengwang; Zhao, Jin; Zhao, Aidi; Wang, Bing; Luo, Yi; Yang, Jinlong; Hou, J. G.

    2013-07-30

    The chemical reactivity of different surfaces of titanium dioxide (TiO2) has been the subject of extensive studies in recent decades. The anatase TiO2(001) and its (1x4) reconstructed surfaces were theoretically considered to be the most reactive and have been heavily pursued by synthetic chemists. However, the lack of direct experimental verification or determination of the active sites on these surfaces has caused controversy and debate. Here we report a systematic study on an anatase TiO2(001)-(1x4) surface by means of microscopic and spectroscopic techniques in combination with first-principles calculations. Two types of intrinsic point defects are identified, among which only the Ti3+ defect site on the reduced surface demonstrates considerable chemical activity. The perfect surface itself can be fully oxidized, but shows no obvious activity. Our findings suggest that the reactivity of the anatase TiO2(001) surface should depend on its reduction status, similar to that of rutile TiO2 surfaces.

  11. Light-harvesting and ultrafast energy migration in porphyrin-based metal-organic frameworks.

    PubMed

    Son, Ho-Jin; Jin, Shengye; Patwardhan, Sameer; Wezenberg, Sander J; Jeong, Nak Cheon; So, Monica; Wilmer, Christopher E; Sarjeant, Amy A; Schatz, George C; Snurr, Randall Q; Farha, Omar K; Wiederrecht, Gary P; Hupp, Joseph T

    2013-01-16

    Given that energy (exciton) migration in natural photosynthesis primarily occurs in highly ordered porphyrin-like pigments (chlorophylls), equally highly ordered porphyrin-based metal-organic frameworks (MOFs) might be expected to exhibit similar behavior, thereby facilitating antenna-like light-harvesting and positioning such materials for use in solar energy conversion schemes. Herein, we report the first example of directional, long-distance energy migration within a MOF. Two MOFs, namely F-MOF and DA-MOF that are composed of two Zn(II) porphyrin struts [5,15-dipyridyl-10,20-bis(pentafluorophenyl)porphinato]zinc(II) and [5,15-bis[4-(pyridyl)ethynyl]-10,20-diphenylporphinato]zinc(II), respectively, were investigated. From fluorescence quenching experiments and theoretical calculations, we find that the photogenerated exciton migrates over a net distance of up to ~45 porphyrin struts within its lifetime in DA-MOF (but only ~3 in F-MOF), with a high anisotropy along a specific direction. The remarkably efficient exciton migration in DA-MOF is attributed to enhanced π-conjugation through the addition of two acetylene moieties in the porphyrin molecule, which leads to greater Q-band absorption intensity and much faster exciton-hopping (energy transfer between adjacent porphyrin struts). The long distance and directional energy migration in DA-MOF suggests promising applications of this compound or related compounds in solar energy conversion schemes as an efficient light-harvesting and energy-transport component.

  12. A comparison of point defects in Cd1-xZnxTe1-ySey crystals grown by Bridgman and traveling heater methods

    NASA Astrophysics Data System (ADS)

    Gul, R.; Roy, U. N.; Camarda, G. S.; Hossain, A.; Yang, G.; Vanier, P.; Lordi, V.; Varley, J.; James, R. B.

    2017-03-01

    In this paper, the properties of point defects in Cd1-xZnxTe1-ySey (CZTS) radiation detectors are characterized using deep-level transient spectroscopy and compared between materials grown using two different methods, the Bridgman method and the traveling heater method. The nature of the traps was analyzed in terms of their capture cross-sections and trap concentrations, as well as their effects on the measured charge-carrier trapping and de-trapping times, and then compared for the two growth techniques. The results revealed that Se addition to CdZnTe can reduce the VCd- concentration. In Travelling Heater Method (THM) and Bridgman Method (BM) grown CZTS detectors, besides a few similarities in the shallow and medium energy traps, there were major differences in the deep traps. It was observed that the excess-Te and lower growth-temperature conditions in THM-grown CZTS led to a complete compensation of VCd- and two additional traps (attributed to Tei- and TeCd++ appearing at around Ev + 0.26 eV and Ec - 0.78 eV, respectively). The 1.1-eV deep trap related to large Te secondary phases was a dominant trap in the BM-grown CZTS crystals. In addition to i-DLTS data, the effects of point defects induced due to different processing techniques on the detector's resistivity, spectral response to gammas, and μτ product were determined.

  13. Anticorrelation between Surface and Subsurface Point Defects and the Impact on the Redox Chemistry of TiO2(110)

    SciTech Connect

    Yoon, Yeohoon; Du, Yingge; Garcia, Juan C.; Zhu, Zihua; Wang, Zhitao; Petrik, Nikolay G.; Kimmel, Gregory A.; Dohnalek, Zdenek; Henderson, Michael A.; Rousseau, Roger J.; Deskins, N. Aaron; Lyubinetsky, Igor

    2015-02-02

    Using combination of STM, DFT and SIMS, we explored the interplay and relative impact of surface vs. subsurface defects on the surface chemistry of rutile TiO2. STM results show that surface O vacancies (VO’s) are virtually absent in the vicinity of positively-charged subsurface point-defects. This observation is consistent with DFT calculations of impact of subsurface defect proximity on VO formation energy. To monitor the influence of such lateral anticorrelation on surface redox chemistry, a test reaction of the dissociative adsorption of O2 is employed, which is observed to be suppressed around them. DFT results attribute this to a perceived absence of the intrinsic (Ti) (and likely extrinsic) interstitials in the nearest subsurface layer beneath “inhibited” areas. We also postulate that the entire nearest subsurface region could be voided of any charged point-defects, whereas prevalent VO’s are largely responsible for mediation of the redox chemistry at reduced TiO2(110) surface.

  14. Long term simulation of point defect cluster size distributions from atomic displacement cascades in Fe70Cr20Ni10

    NASA Astrophysics Data System (ADS)

    Souidi, A.; Hou, M.; Becquart, C. S.; Domain, C.; De Backer, A.

    2015-06-01

    We have used an Object Kinetic Monte Carlo (OKMC) model to simulate the long term evolution of the primary damage in Fe70Cr20Ni10 alloys. The mean number of Frenkel pairs created by different Primary Knocked on Atoms (PKA) was estimated by Molecular Dynamics using a ternary EAM potential developed in the framework of the PERFORM-60 European project. This number was then used to obtain the vacancy-interstitial recombination distance required in the calculation of displacement cascades in the Binary Collision Approximation (BCA) with code MARLOWE (Robinson, 1989). The BCA cascades have been generated in the 10-100 keV range with the MARLOWE code and two different screened Coulomb potentials, namely, the Molière approximation to the Thomas-Fermi potential and the so-called "Universal" potential by Ziegler, Biersack and Littmark (ZBL). These cascades have been used as input to the OKMC code LAKIMOCA (Domain et al., 2004), with a set of parameters for describing the mobility of point defect clusters based on ab initio calculations and experimental data. The cluster size distributions have been estimated for irradiation doses of 0.1 and 1 dpa, and a dose rate of 10-7 dpa/s at 600 K. We demonstrate that, like in the case of BCC iron, cluster size distributions in the long term are independent of the cascade energy and that the recursive cascade model suggested for BCC iron in Souidi et al. (2011) also applies to FCC Fe70Cr20Ni10. The results also show that the influence of the BCA potential is sizeable but the qualitative correspondence in the predicted long term evolution is excellent.

  15. Two distinctive energy migration pathways of monolayer molecules on metal nanoparticle surfaces

    PubMed Central

    Li, Jiebo; Qian, Huifeng; Chen, Hailong; Zhao, Zhun; Yuan, Kaijun; Chen, Guangxu; Miranda, Andrea; Guo, Xunmin; Chen, Yajing; Zheng, Nanfeng; Wong, Michael S.; Zheng, Junrong

    2016-01-01

    Energy migrations at metal nanomaterial surfaces are fundamentally important to heterogeneous reactions. Here we report two distinctive energy migration pathways of monolayer adsorbate molecules on differently sized metal nanoparticle surfaces investigated with ultrafast vibrational spectroscopy. On a 5 nm platinum particle, within a few picoseconds the vibrational energy of a carbon monoxide adsorbate rapidly dissipates into the particle through electron/hole pair excitations, generating heat that quickly migrates on surface. In contrast, the lack of vibration-electron coupling on approximately 1 nm particles results in vibrational energy migration among adsorbates that occurs on a twenty times slower timescale. Further investigations reveal that the rapid carbon monoxide energy relaxation is also affected by the adsorption sites and the nature of the metal but to a lesser extent. These findings reflect the dependence of electron/vibration coupling on the metallic nature, size and surface site of nanoparticles and its significance in mediating energy relaxations and migrations on nanoparticle surfaces. PMID:26883665

  16. Steady distribution structure of point defects near crystal-melt interface under pulling stop of CZ Si crystal

    NASA Astrophysics Data System (ADS)

    Abe, T.; Takahashi, T.; Shirai, K.

    2017-02-01

    In order to reveal a steady distribution structure of point defects of no growing Si on the solid-liquid interface, the crystals were grown at a high pulling rate, which Vs becomes predominant, and the pulling was suddenly stopped. After restoring the variations of the crystal by the pulling-stop, the crystals were then left in prolonged contact with the melt. Finally, the crystals were detached and rapidly cooled to freeze point defects and then a distribution of the point defects of the as-grown crystals was observed. As a result, a dislocation loop (DL) region, which is formed by the aggregation of interstitials (Is), was formed over the solid-liquid interface and was surrounded with a Vs-and-Is-free recombination region (Rc-region), although the entire crystals had been Vs rich in the beginning. It was also revealed that the crystal on the solid-liquid interface after the prolonged contact with the melt can partially have a Rc-region to be directly in contact with the melt, unlike a defect distribution of a solid-liquid interface that has been growing. This experimental result contradicts a hypothesis of Voronkov's diffusion model, which always assumes the equilibrium concentrations of Vs and Is as the boundary condition for distribution of point defects on the growth interface. The results were disscussed from a qualitative point of view of temperature distribution and thermal stress by the pulling-stop.

  17. Three-dimensional imaging of individual point defects using selective detection angles in annular dark field scanning transmission electron microscopy.

    PubMed

    Johnson, Jared M; Im, Soohyun; Windl, Wolfgang; Hwang, Jinwoo

    2017-01-01

    We propose a new scanning transmission electron microscopy (STEM) technique that can realize the three-dimensional (3D) characterization of vacancies, lighter and heavier dopants with high precision. Using multislice STEM imaging and diffraction simulations of β-Ga2O3 and SrTiO3, we show that selecting a small range of low scattering angles can make the contrast of the defect-containing atomic columns substantially more depth-dependent. The origin of the depth-dependence is the de-channeling of electrons due to the existence of a point defect in the atomic column, which creates extra "ripples" at low scattering angles. The highest contrast of the point defect can be achieved when the de-channeling signal is captured using the 20-40mrad detection angle range. The effect of sample thickness, crystal orientation, local strain, probe convergence angle, and experimental uncertainty to the depth-dependent contrast of the point defect will also be discussed. The proposed technique therefore opens new possibilities for highly precise 3D structural characterization of individual point defects in functional materials. Copyright © 2016 Elsevier B.V. All rights reserved.

  18. Physicochemical characterization of point defects in fluorine doped tin oxide films

    SciTech Connect

    El Akkad, Fikry; Joseph, Sudeep

    2012-07-15

    The physical and chemical properties of spray deposited FTO films are studied using FESEM, x-ray diffraction (XRD), x-ray photoelectron spectroscopy (XPS), electrical and optical measurements. The results of XRD measurements showed that the films are polycrystalline (grain size 20-50 nm) with Rutile structure and mixed preferred orientation along the (200) and (110) planes. An angular shift of the XRD peaks after F-doping is observed and interpreted as being due to the formation of substitutional fluorine defects (F{sub O}) in presence of high concentration of oxygen vacancies (V{sub O}) that are electrically neutral. The electrical neutrality of oxygen vacancies is supported by the observation that the electron concentration n is two orders of magnitude lower than the V{sub O} concentration calculated from chemical analyses using XPS measurements. It is shown that an agreement between XPS, XRD, and Hall effect results is possible provided that the degree of deviation from stoichiometry is calculated with the assumption that the major part of the bulk carbon content is involved in O-C bonds. High temperature thermal annealing is found to cause an increase in the F{sub O} concentration and a decrease in both n and V{sub O} concentrations with the increase of the annealing temperature. These results could be interpreted in terms of a high temperature chemical exchange reaction between the SnO{sub 2} matrix and a precipitated fluoride phase. In this reaction, fluorine is released to the matrix and Sn is trapped by the fluoride phase, thus creating substitutional fluorine F{sub O} and tin vacancy V{sub Sn} defects. The enthalpy of this reaction is determined to be approximately 2.4 eV while the energy of formation of a V{sub Sn} through the migration of Sn{sub Sn} host atom to the fluoride phase is approximately 0.45 eV.

  19. Physicochemical characterization of point defects in fluorine doped tin oxide films

    NASA Astrophysics Data System (ADS)

    Akkad, Fikry El; Joseph, Sudeep

    2012-07-01

    The physical and chemical properties of spray deposited FTO films are studied using FESEM, x-ray diffraction (XRD), x-ray photoelectron spectroscopy (XPS), electrical and optical measurements. The results of XRD measurements showed that the films are polycrystalline (grain size 20-50 nm) with Rutile structure and mixed preferred orientation along the (200) and (110) planes. An angular shift of the XRD peaks after F-doping is observed and interpreted as being due to the formation of substitutional fluorine defects (FO) in presence of high concentration of oxygen vacancies (VO) that are electrically neutral. The electrical neutrality of oxygen vacancies is supported by the observation that the electron concentration n is two orders of magnitude lower than the VO concentration calculated from chemical analyses using XPS measurements. It is shown that an agreement between XPS, XRD, and Hall effect results is possible provided that the degree of deviation from stoichiometry is calculated with the assumption that the major part of the bulk carbon content is involved in O-C bonds. High temperature thermal annealing is found to cause an increase in the FO concentration and a decrease in both n and VO concentrations with the increase of the annealing temperature. These results could be interpreted in terms of a high temperature chemical exchange reaction between the SnO2 matrix and a precipitated fluoride phase. In this reaction, fluorine is released to the matrix and Sn is trapped by the fluoride phase, thus creating substitutional fluorine FO and tin vacancy VSn defects. The enthalpy of this reaction is determined to be approximately 2.4 eV while the energy of formation of a VSn through the migration of SnSn host atom to the fluoride phase is approximately 0.45 eV.

  20. Identification and characterization of point defects in aluminum nitride and zinc oxide crystals

    NASA Astrophysics Data System (ADS)

    Evans, Sean M.

    Electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) studies have been performed on single crystals of aluminum nitride (AlN) and zinc oxide (ZnO), two wide-band-gap semiconductors having the wurtzite crystal structure. These studies were used to characterize point defects in each material. In the first study in AlN, new EPR and ENDOR spectra were acquired from a deep donor. Although observed in as-grown crystals, exposure to x rays significantly increased the concentration of this center. ENDOR identified a strong hyperfine interaction with one aluminum neighbor along the c axis and weaker equivalent hyperfine interactions with three additional aluminum neighbors in the basal plane. These aluminum interactions indicate that the responsible center was located at a nitrogen site. The observed paramagnetic defect is either an oxygen substituting for nitrogen or a nitrogen vacancy. An analysis of the hyperfine data suggests that substitutional oxygen is the most likely candidate. The second point defect studied in AlN was silicon substituting for aluminum. Silicon is a shallow donor in AlN, and its neutral charge state is paramagnetic. Two samples containing silicon were studied. Only one of the samples was intentionally doped with silicon. The silicon-related EPR signals from these two samples had different behaviors. The signal from the doped sample had behavior similar to that described in previous studies where the silicon was explained as a DX center. The undoped sample had behavior that was inconsistent with a DX center. In ZnO, EPR was used to monitor oxygen vacancies and zinc vacancies in a ZnO crystal irradiated near room temperature with 1.5 MeV electrons. Out-of-phase detection at 30 K greatly enhanced the EPR signals from these vacancies. Following the electron irradiation, but before illumination, Fe3+ ions and nonaxial singly ionized zinc vacancies were observed. Illumination with 325 nm laser light at low temperature

  1. Demonstrating Energy Migration in Coupled Oscillators: A Central Concept in the Theory of Unimolecular Reactions

    ERIC Educational Resources Information Center

    Marcotte, Ronald E.

    2005-01-01

    This physical chemistry lecture demonstration is designed to aid the understanding of intramolecular energy transfer processes as part of the presentation of the theory of unimolecular reaction rates. Coupled pendulums are used to show the rate of migration of energy between oscillators under resonant and nonresonant conditions with varying…

  2. Demonstrating Energy Migration in Coupled Oscillators: A Central Concept in the Theory of Unimolecular Reactions

    ERIC Educational Resources Information Center

    Marcotte, Ronald E.

    2005-01-01

    This physical chemistry lecture demonstration is designed to aid the understanding of intramolecular energy transfer processes as part of the presentation of the theory of unimolecular reaction rates. Coupled pendulums are used to show the rate of migration of energy between oscillators under resonant and nonresonant conditions with varying…

  3. Modeling the generation, distribution and transport of point defects in oxide mixed ionic-electronic conductors

    NASA Astrophysics Data System (ADS)

    Duncan, Keith Llewellyn

    Point defect equilibria were used to develop analytical expressions for the dependence of defect concentration on oxygen partial pressure ( PO2 ) in mixed ionic-electronic conductors (MIECs) with the fluorite and perovskite structures. This thermodynamic model was able to reproduce the results of the conventional Brouwer approach in the Brouwer regimes but unlike that approach the models were continuous across two Brouwer regimes. To verify the model, a case study was effected for samaria-doped ceria (SDC) in which (a) the model was compared to numerical solutions of SDC defect equilibria, (b) the model was used to obtain values for the external equilibrium constant, Kr, (c) the model was fitted to experimental data for total (ionic plus electronic) conductivity as a function of PO2 and (d) the impact of defect associates on defect concentration and total conductivity was evaluated. In addition Kr was correlated to the ratio of the diffusivities of the electronic and ionic species, theta (= De/4DV), and Kr(3+4theta)2 constitutes a material constant. Fundamental transport laws were then used to derive transport models for the spatial distribution and transport of defects in an MIEC in a PO2 gradient with and without assuming a linear potential gradient across the MIEC. The former was found to be applicable to true electrolytes (i.e., electrolytes with negligible electronic conductivity) while the latter had general application to all MIECs. As an advance over present models, the use of potential dependent rather than fixed boundary conditions was investigated. It was found that using fixed boundary conditions often caused misleading results. The transport model for open-circuit conditions was applied to experimental data consisting of OCV measurements for various values of PO2 (on the reducing side) and at temperatures from 500°C to 800°C. Excellent fits of this model to the experimental data were obtained, thereby demonstrating its accuracy. Finally, both

  4. A study on Si / Al 2 O 3 paramagnetic point defects

    NASA Astrophysics Data System (ADS)

    Kühnhold-Pospischil, S.; Saint-Cast, P.; Hofmann, M.; Weber, S.; Jakes, P.; Eichel, R.-A.; Granwehr, J.

    2016-11-01

    In this contribution, negative charges and electronic traps related to the Si / Al 2 O 3 interface were measured and related to paramagnetic point defects and molecular vibrations. To this end, contactless capacitance voltage measurements, X-band electron paramagnetic resonance (EPR), and infrared spectroscopy were carried out, and their results were compared. A change in the negative charge density and electron trap density at the Si / Al 2 O 3 interface was achieved by adding a thermally grown SiO 2 layer with varying thicknesses and conducting an additional temperature treatment. Using EPR, five paramagnetic moments were detected in Si / ( SiO 2 ) / Al 2 O 3 samples with g values of g 1 = 2.0081 ± 0.0002 , g 2 = 2.0054 ± 0.0002 , g 3 = 2.0003 ± 0.0002 , g 4 = 2.0026 ± 0.0002 , and g 5 = 2.0029 ± 0.0002 . Variation of the Al 2 O 3 layer thickness shows that paramagnetic species associated with g1, g2, and g3 are located at the Si / Al 2 O 3 interface, and those with g4 and g5 are located within the bulk Al 2 O 3 . Furthermore, g1, g2, and g3 were shown to originate from oxygen plasma exposure during Al 2 O 3 deposition. Comparing the g values and their location within the Si / Al 2 O 3 system, g1 and g3 can be attributed to P b 0 centers, g3 to Si dangling bonds (Si-dbs), and g4 and g5 to rotating methyl radicals. All paramagnetic moments observed in this contribution disappear after a 5-min temperature treatment at 450 ° C . The deposition of an additional thermal SiO 2 layer between the Si and the Al 2 O 3 decreases the negative fixed charge density and defect density by about one order of magnitude. In this contribution, these changes can be correlated with a decrease in amplitude of the Si-db signal. P b 0 and the methyl radical signals were less affected by this additional SiO 2 layer. Based on these observations, microscopic models for the negative fixed charge density ( Q tot ) and the interface trap density ( D it ) and the connection between these

  5. EPR and ENDOR studies of point defects in lithium triborate and beta-barium borate

    NASA Astrophysics Data System (ADS)

    Hong, Wei

    Electron paramagnetic resonance (EPR) and electron-nuclear double resonance (EN-DOR) have been used to identify and characterize point defects in nonlinear optical crystals of lithium triborate (LiB3O5) and beta barium borate (beta-BaB2O4). Two similar hole centers, one (Hole Center A) stable below approximately 130 K and the other one (Hole Center B) stable below approximately 170 K, were observed in LiB3O 5. For both centers, there is a major hyperfine interaction with only one 11B nucleus. The g matrix and the 11B hyperfine and nuclear quadrupole matrices have been determined for each hole center. I suggest Hole Center A is a self-trapped hole with the hole localized on an oxygen ion between a threefold-bonded boron and a fourfold-bonded boron. The self-trapping occurs because of a significant relaxation of the neighboring fourfold boron away from the hole. A similar model is suggested for Hole Center B, except a neighboring lithium vacancy is included to provide the increased thermal stability. For undoped beta-BaB2O4, the dominant electron center is an oxygen vacancy on a bridging oxygen site. The EPR spectrum of this center exhibits a 16-line hyperfine pattern from two boron nuclei. The dominant hole center in beta-BaB2O4 exhibits a four-line hyperfine pattern due to one boron, and is assigned to a hole localized on a nonbridging oxygen ion with no other defects nearby. Warming the crystal to approximately 80 K destroys the dominant hole spectrum and introduces other perturbed hole centers. For silver-doped beta-BaB 2O4, after room temperature irradiation of the sample, EPR reveals a Ag2+ center (formed when a hole is trapped by a Ag + substituting on a Ba2+ site) and two distinct interstitial Ag0 centers (formed when an electron is trapped by a Ag + on interstitial sites). The g and A matrices of the Ag2+ center have been determined. These centers in LiB3O5 and beta-BaB2O 4 are of interest because of their possible role in the unwanted transient optical

  6. Anomalous energy pathway of vacancy migration and self-diffusion in hcp Ti

    NASA Astrophysics Data System (ADS)

    Shang, S. L.; Hector, L. G., Jr.; Wang, Y.; Liu, Z. K.

    2011-06-01

    An anomalous energy pathway with energetically equivalent double saddle points for vacancy mediated self-diffusion within an hcp-Ti basal plane is unveiled by density functional theory. Examination of migration pathway and phonon force constants suggests that the migrating atom tries to follow the bcc-hcp phase transition via the Burgers shear deformation. We propose that the formed energy local minimum with a bcc-like atomic environment between the two saddle points originates from the existence of high-temperature bcc phase and is a feature of Group IV hcp metals with bcc-hcp phase transition. Computed diffusion coefficients are in favorable accord with experiments for hcp Ti.

  7. Ab initio simulations of the structure, energetics and mobility of radiation-induced point defects in bcc Nb

    NASA Astrophysics Data System (ADS)

    Cerdeira, M. A.; Palacios, S. L.; González, C.; Fernández-Pello, D.; Iglesias, R.

    2016-09-01

    The formation, binding and migration energetics of helium clusters inside a niobium crystal have been analysed via ab initio simulations. The effect of placing several He atoms within an n-vacancy previously formed or as interstitials inside the initial perfect bulk matrix has been studied. DFT-based results show that He atoms prefer to aggregate forming small clusters at n-vacancy sites rather than at interstitial positions in the perfect crystal. The minimum formation energy is found when NHe is equal to the number of vacancies, n. It follows that vacancies act as almost perfect traps for He atoms, as is well known for other metals. The migration barriers of He atoms inside vacancies increase considerably when compared to what happens for vacancies alone. A secondary consequence is that the full set of energies obtained will be highly relevant as an input for new approaches to KMC simulations of defects in Nb.

  8. Quantifying point defects in Cu 2 ZnSn(S,Se) 4 thin films using resonant x-ray diffraction

    SciTech Connect

    Stone, Kevin H.; Christensen, Steven T.; Harvey, Steven P.; Teeter, Glenn; Repins, Ingrid L.; Toney, Michael F.

    2016-10-17

    Cu 2ZnSn(S,Se)4 is an interesting, earth abundant photovoltaic material, but has suffered from low open circuit voltage. To better understand the film structure, we have measured resonant x-ray diffraction across the Cu and Zn K-edges for the device quality thin films of Cu 2ZnSnS4 (8.6% efficiency) and Cu 2ZnSn(S,Se)4 (3.5% efficiency). This approach allows for the confirmation of the underlying kesterite structure and quantification of the concentration of point defects and vacancies on the Cu, Zn, and Sn sublattices. Rietveld refinement of powder diffraction data collected at multiple energies is used to determine that there exists a high level of Cu Zn and Zn Cu defects on the 2c and 2d Wyckoff positions. We observe a significantly lower concentration of Zn Sn defects and Cu or Zn vacancies.

  9. Modeling H, Na, and K diffusion in plagioclase feldspar by relating point defect parameters to bulk properties

    NASA Astrophysics Data System (ADS)

    Zhang, Baohua; Shan, Shuangming; Wu, Xiaoping

    2016-02-01

    Hydrogen and alkali ion diffusion in plagioclase feldspars is important to study the evolution of the crust and the kinetics of exsolution and ion-exchange reactions in feldspars. Using the available PVT equation of state of feldspars, we show that the diffusivities of H and alkali in plagioclase feldspars as a function of temperature can be successfully reproduced in terms of the bulk elastic and expansivity data through a thermodynamic model that interconnects point defect parameters with bulk properties. Our calculated diffusion coefficients of H, Na, and K well agree with experimental ones when uncertainties are considered. Additional point defect parameters such as activation enthalpy, activation entropy, and activation volume are also predicted. Furthermore, the electrical conductivity of feldspars inferred from our predicted diffusivities of H, Na, and K through the Nernst-Einstein equation is compared with previous experimental data.

  10. Interplay of point defects, biaxial strain, and thermal conductivity in homoepitaxial SrTiO{sub 3} thin films

    SciTech Connect

    Wiedigen, S.; Kramer, T.; Knorr, I.; Nee, N.; Hoffmann, J.; Volkert, C. A.; Jooss, Ch.; Feuchter, M.; Kamlah, M.

    2012-02-06

    Separating out effects of point defects and lattice strain on thermal conductivity is essential for improvement of thermoelectric properties of SrTiO{sub 3}. We study relations between defects generated during deposition, induced lattice strain, and their impact on thermal conductivity {kappa} in homoepitaxial SrTiO{sub 3} films prepared by ion-beam sputtering. Lowering the deposition temperature gives rise to lattice expansion by enhancement of point defect density which increases the hardness of the films. Due to a fully coherent substrate-film interface, the lattice misfit induces a large biaxial strain. However, we can show that the temperature dependence of {kappa} is mainly sensitive on the defect concentration.

  11. Contribution of point defects and nano-grains to thermal transport behaviours of oxide-based thermoelectrics

    NASA Astrophysics Data System (ADS)

    Ren, Guang-Kun; Lan, Jin-Le; Ventura, Kyle J.; Tan, Xing; Lin, Yuan-Hua; Nan, Ce-Wen

    2016-08-01

    Point defects and nano-grains are very effective ways to control the thermal conductivity in oxide-based thermoelectrics. Here we use the optimised Debye-Callaway model to understand how the effect of point defects and nano-grains to reduce the thermal conductivity by inducing normal process and oxygen vacancy in oxide-based thermoelectrics. Our results reveal that this model can be effective to fit the experimental data of thermal conductivity in ZnO-, CaMnO3-, BiCuSeO-, SrTiO3- and In2O3-based systems, which indicate that the normal scattering process and the oxygen vacancy will make obvious contribution to the thermal conductivity as compared with alloy compounds system. These calculations also propose that it could be desirable to obtain higher ZT by controlling the concentration of oxygen vacancy in the nano-grained thermoelectric oxides.

  12. First-principles study on oxidation effects in uranium oxides and high-pressure high-temperature behavior of point defects in uranium dioxide

    NASA Astrophysics Data System (ADS)

    Geng, Hua Y.; Song, Hong X.; Jin, K.; Xiang, S. K.; Wu, Q.

    2011-11-01

    Formation Gibbs free energy of point defects and oxygen clusters in uranium dioxide at high-pressure high-temperature conditions are calculated from first principles, using the LSDA+U approach for the electronic structure and the Debye model for the lattice vibrations. The phonon contribution on Frenkel pairs is found to be notable, whereas it is negligible for the Schottky defect. Hydrostatic compression changes the formation energies drastically, making defect concentrations depend more sensitively on pressure. Calculations show that, if no oxygen clusters are considered, uranium vacancy becomes predominant in overstoichiometric UO2 with the aid of the contribution from lattice vibrations, while compression favors oxygen defects and suppresses uranium vacancy greatly. At ambient pressure, however, the experimental observation of predominant oxygen defects in this regime can be reproduced only in a form of cuboctahedral clusters, underlining the importance of defect clustering in UO2+x. Making use of the point defect model, an equation of state for nonstoichiometric oxides is established, which is then applied to describe the shock Hugoniot of UO2+x. Furthermore, the oxidization and compression behavior of uranium monoxide, triuranium octoxide, uranium trioxide, and a series of defective UO2 at 0 K are investigated. The evolution of mechanical properties and electronic structures with an increase of the oxidation degree are analyzed, revealing the transition of the ground state of uranium oxides from metallic to Mott insulator and then to charge-transfer insulator due to the interplay of strongly correlated effects of 5f orbitals and the shift of electrons from uranium to oxygen atoms.

  13. The influence of energy migration on luminescence kinetics parameters in upconversion nanoparticles

    NASA Astrophysics Data System (ADS)

    Alyatkin, Sergey; Asharchuk, Ilya; Khaydukov, Kirill; Nechaev, Andrey; Lebedev, Oleg; Vainer, Yuri; Semchishen, Vladimir; Khaydukov, Evgeny

    2017-01-01

    The mechanism of upconversion at the nanoscale is still under discussion. In this paper, we report on the experimental results of anti-Stokes luminescence kinetics in the upconversion nanoparticles of β-NaYF4: 20%Yb3+; 0.6%Tm3+. The parameters of the luminescence kinetics were found to be unambiguously dependent on the number of excitation quanta n, which are necessary for certain transitions between the energy states of thulium ions. The observed correlation has been explained by means of the long-lasting energy migration between the ytterbium ions. The spread in time between the luminescent maxima of the corresponding thulium transitions not only shows the nonlinear character of upconversion, but also reveals the time scale of energy migration as well. From these, we derive that the conventional Förster formalism applied to the estimation of energy transfer efficiency in UCNP-fluorophore pairs can provide misleading results.

  14. Energy migration in the Ce 3+-doped Na-Gd phosphate glasses

    NASA Astrophysics Data System (ADS)

    Solovieva, Natalia; Nikl, Martin; Nitsch, Karel

    2007-09-01

    Luminescence decay kinetics of Ce3+-doped Gd3+-sensitized Na-phosphate glasses was measured within 4-300 K and analyzed to reveal the mechanism of energy migration through the Gd3+ subsystem to the Ce3+ emission centers. Dependencies of the asymptotic decay rates on the temperature are used to identify the type of phonon assistance in the Gd3+-Gd3+ energy transfer.

  15. A Comparison of Point Defects in Cd1-xZnxTe1-ySey Crystals Grown by Bridgman and Traveling Heater Methods

    DOE PAGES

    Gul, R.; Roy, U. N.; Camarda, G. S.; ...

    2017-03-28

    In this study, the properties of point defects in Cd1–xZnxTe1–ySey (CZTS) radiation detectors are characterized using deep-level transient spectroscopy and compared between materials grown using two different methods, the Bridgman method and the traveling heater method. The nature of the traps was analyzed in terms of their capture cross-sections and trap concentrations, as well as their effects on the measured charge-carrier trapping and de-trapping times, and then compared for the two growth techniques. The results revealed that Se addition to CdZnTe can reduce the VCd– concentration. In Travelling Heater Method (THM) and Bridgman Method (BM) grown CZTS detectors, besides amore » few similarities in the shallow and medium energy traps, there were major differences in the deep traps. It was observed that the excess-Te and lower growth-temperature conditions in THM-grown CZTS led to a complete compensation of VCd– and two additional traps (attributed to Tei– and TeCd++ appearing at around Ev + 0.26 eV and Ec – 0.78 eV, respectively). The 1.1-eV deep trap related to large Te secondary phases was a dominant trap in the BM-grown CZTS crystals. In addition to i-DLTS data, the effects of point defects induced due to different processing techniques on the detector's resistivity, spectral response to gammas, and μτ product were determined.« less

  16. First-principles point defect models in Zr7Ni10 and Zr2Ni7 binary intermetallic compounds and their implications in nickel-metal hydride batteries

    NASA Astrophysics Data System (ADS)

    Wong, Diana F.

    Zr-Ni-based alloys as nickel-metal hydride battery anode materials offer low-cost, flexible and tunable battery performance. Zr7Ni 10 is an important secondary phase found in multi-phased AB2 Laves-phase-based metal hydride alloys, and the synergetic effect between the Zr-Ni and the Laves phases allows access to the high hydrogen storage of the Zr-Ni phases despite the lower absorption/desorption kinetics. Zr7Ni10 displays a small solubility window for Zr-rich compositions, while Zr2Ni7, with no solubility window, shows poor capacity with good kinetics. Stability of point defects within the crystal structure allows Zr7Ni10 to maintain the same structure at off-stoichiometric compositions, thus it is theorized that defects may play a role in the difference between the electrochemical behaviors in Zr7Ni10 and Zr2Ni7. Defect models in Zr7Ni10 and Zr2Ni7 compounds computed using a combination of density functional theory and statistical mechanics offer a starting point for understanding the possible roles that point defects have on the performance of Zr-Ni based active negative electrode materials in Ni/MH batteries. Theoretical vacancy and anti-site defect formation energies are calculated and reported for Zr-rich, Ni-rich, and stoichiometric compounds of Zr7Ni 10 and Zr2Ni7, and the implications of the defect models on nickel-metal hydride negative electrode active material design and performance are discussed.

  17. Electronic energy transfer in anisotropic systems. III. Monte Carlo simulations of energy migration in membranes

    NASA Astrophysics Data System (ADS)

    Johansson, Lennart B.-Å.; Engström, Sven; Lindberg, Maria

    1992-03-01

    Electronic energy migration in membrane systems has been studied by means of Monte Carlo (MC) simulations according to an algorithm described previously [S. Engström, M. Lindberg, and L. B.-Å. Johansson, Chem. Phys. 89, 204 (1988)]. In the systems investigated, the interacting donor molecules are randomly localized in mono-, bi-, and multilayers and are either oriented with their transition dipoles isotropically or parallel to the layers. The mean-square displacement [] of the excitation and experimental observables in terms of different fluorescence depolarizations were determined. All results are relevant for the ``slow case,'' which means that translational and rotational motions of the donors are much slower as compared to the rate of fluorescence. A two-particle approximation for calculating the excitation probability of the initially excited molecule [denoted by Gs(t) ] and the fluorescence depolarizations in two-dimensional systems has been published previously [J. Baumann and M. D. Fayer, J. Chem. Phys. 85, 4087 (1986)]. By using the MC algorithm, we have in this work tested this model extensively. The excitation probability Gs(t) is found to be in excellent agreement with the MC simulations for all of the systems studied. For isotropically oriented donor molecules in multilamellar systems, the simulations show that Gs(t) is very well approximated by that of a monolayer at distances of d≥3 R0 between the layers. At distances of d≤0.5 R0, the function Gs(t) is equal to that of a three-dimensional solution. For the in-plane oriented dipoles in a multilayer system, Gs(t) is very well approximated by that for a single bilayer at d>2 R0. In general, the depolarizations obtained by the two-particle model and MC simulations differ depending on the particular orientational distribution and the experimental geometry. To obtain a physically correct behavior of the fluorescence anisotropy at long times (i.e., the limiting anisotropy) is not possible

  18. Excitation energy migration processes in various multi-porphyrin assemblies.

    PubMed

    Yang, Jaesung; Kim, Dongho

    2012-08-13

    The electronic interactions and excitation energy transfer (EET) processes of a variety of multi-porphyrin arrays with linear, cyclic and box architectures have been explored. Directly meso-meso linked linear arrays (Z(N)) exhibit strong excitonic coupling with an exciton coherence length of approximately 6 porphyrin units, while fused linear arrays (T(N)) exhibit extensive π-conjugation over the whole array. The excitonic coherence length in directly linked cyclic porphyrin rings (CZ(N)) was determined to be approximately 2.7 porphyrin units by simultaneous analysis of fluorescence intensities and lifetimes at the single-molecule level. By performing transient absorption (TA) and TA anisotropy decay measurements, the EET rates in m-phenylene linked cyclic porphyrin wheels C12ZA and C24ZB were determined to be 4 and 36 ps(-1), respectively. With increasing the size of C(N)ZA, the EET efficiencies decrease owing to the structural distortions that produce considerable non-radiative decay pathways. Finally, the EET rates of self-assembled porphyrin boxes consisting of directly linked diporphyrins, B1A, B2A and B3A, are 48, 98 and 361 ps(-1), respectively. The EET rates of porphyrin boxes consisting of alkynylene-bridged diporphyrins, B2B and B4B, depend on the conformation of building blocks (planar or orthogonal) rather than the length of alkynylene linkers.

  19. A heuristic placement selection of live virtual machine migration for energy-saving in cloud computing environment.

    PubMed

    Zhao, Jia; Hu, Liang; Ding, Yan; Xu, Gaochao; Hu, Ming

    2014-01-01

    The field of live VM (virtual machine) migration has been a hotspot problem in green cloud computing. Live VM migration problem is divided into two research aspects: live VM migration mechanism and live VM migration policy. In the meanwhile, with the development of energy-aware computing, we have focused on the VM placement selection of live migration, namely live VM migration policy for energy saving. In this paper, a novel heuristic approach PS-ES is presented. Its main idea includes two parts. One is that it combines the PSO (particle swarm optimization) idea with the SA (simulated annealing) idea to achieve an improved PSO-based approach with the better global search's ability. The other one is that it uses the Probability Theory and Mathematical Statistics and once again utilizes the SA idea to deal with the data obtained from the improved PSO-based process to get the final solution. And thus the whole approach achieves a long-term optimization for energy saving as it has considered not only the optimization of the current problem scenario but also that of the future problem. The experimental results demonstrate that PS-ES evidently reduces the total incremental energy consumption and better protects the performance of VM running and migrating compared with randomly migrating and optimally migrating. As a result, the proposed PS-ES approach has capabilities to make the result of live VM migration events more high-effective and valuable.

  20. A Heuristic Placement Selection of Live Virtual Machine Migration for Energy-Saving in Cloud Computing Environment

    PubMed Central

    Zhao, Jia; Hu, Liang; Ding, Yan; Xu, Gaochao; Hu, Ming

    2014-01-01

    The field of live VM (virtual machine) migration has been a hotspot problem in green cloud computing. Live VM migration problem is divided into two research aspects: live VM migration mechanism and live VM migration policy. In the meanwhile, with the development of energy-aware computing, we have focused on the VM placement selection of live migration, namely live VM migration policy for energy saving. In this paper, a novel heuristic approach PS-ES is presented. Its main idea includes two parts. One is that it combines the PSO (particle swarm optimization) idea with the SA (simulated annealing) idea to achieve an improved PSO-based approach with the better global search's ability. The other one is that it uses the Probability Theory and Mathematical Statistics and once again utilizes the SA idea to deal with the data obtained from the improved PSO-based process to get the final solution. And thus the whole approach achieves a long-term optimization for energy saving as it has considered not only the optimization of the current problem scenario but also that of the future problem. The experimental results demonstrate that PS-ES evidently reduces the total incremental energy consumption and better protects the performance of VM running and migrating compared with randomly migrating and optimally migrating. As a result, the proposed PS-ES approach has capabilities to make the result of live VM migration events more high-effective and valuable. PMID:25251339

  1. Suppression of radiation-induced point defects by rhenium and osmium interstitials in tungsten

    NASA Astrophysics Data System (ADS)

    Suzudo, Tomoaki; Hasegawa, Akira

    2016-11-01

    Modeling the evolution of radiation-induced defects is important for finding radiation-resistant materials, which would be greatly appreciated in nuclear applications. We apply the density functional theory combined with comprehensive analyses of massive experimental database to indicate a mechanism to mitigate the effect of radiation on W crystals by adding particular solute elements that change the migration property of interstitials. The resultant mechanism is applicable to any body-centered-cubic (BCC) metals whose self-interstitial atoms become a stable crowdion and is expected to provide a general guideline for computational design of radiation-resistant alloys in the field of nuclear applications.

  2. Suppression of radiation-induced point defects by rhenium and osmium interstitials in tungsten

    PubMed Central

    Suzudo, Tomoaki; Hasegawa, Akira

    2016-01-01

    Modeling the evolution of radiation-induced defects is important for finding radiation-resistant materials, which would be greatly appreciated in nuclear applications. We apply the density functional theory combined with comprehensive analyses of massive experimental database to indicate a mechanism to mitigate the effect of radiation on W crystals by adding particular solute elements that change the migration property of interstitials. The resultant mechanism is applicable to any body-centered-cubic (BCC) metals whose self-interstitial atoms become a stable crowdion and is expected to provide a general guideline for computational design of radiation-resistant alloys in the field of nuclear applications. PMID:27824134

  3. Suppression of radiation-induced point defects by rhenium and osmium interstitials in tungsten.

    PubMed

    Suzudo, Tomoaki; Hasegawa, Akira

    2016-11-08

    Modeling the evolution of radiation-induced defects is important for finding radiation-resistant materials, which would be greatly appreciated in nuclear applications. We apply the density functional theory combined with comprehensive analyses of massive experimental database to indicate a mechanism to mitigate the effect of radiation on W crystals by adding particular solute elements that change the migration property of interstitials. The resultant mechanism is applicable to any body-centered-cubic (BCC) metals whose self-interstitial atoms become a stable crowdion and is expected to provide a general guideline for computational design of radiation-resistant alloys in the field of nuclear applications.

  4. Thermocapillary Bubble Migration - An Oseen-Like Analysis of the Energy Equation

    NASA Technical Reports Server (NTRS)

    Balasubramaniam, R.; Dill, L. H.

    1992-01-01

    The thermocapillary migration of a bubble in a liquid possessing a temperature gradient is analyzed in the limit of large Reynolds and Marangoni numbers. Crespo and Manuel (1983) performed an analysis in this limit wherein energy conduction is completely neglected and obtained the bubble migration velocity using energy dissipation arguments. In the present analysis, performed in a coordinate system moving with the bubble, the velocity field in the convection term in the energy equation is approximated in an Oseen-like manner by replacing it with the velocity field far away from the bubble (i.e., the migration velocity of the bubble). Conduction is retained to satisfy the zero conductive heat flux boundary condition on the bubble surface. An approximate solution has been obtained for the Oseen-like energy equation. The bubble velocity obtained using energy dissipation considerations is in agreement with the result of Crespo and Manuel. The solution shows the thermal boundary layer and wake structure in the vicinity of the bubble. The Oseen-like analysis, however, has inherent limitations, as the flow penetrates the bubble surface. These issues are discussed and the result are compared to those in the literature.

  5. Fundamental Resolution of Difficulties in the Theory of Charged Point Defects in Semiconductors

    NASA Astrophysics Data System (ADS)

    Wu, Yu-Ning; Zhang, X.-G.; Pantelides, Sokrates T.

    2017-09-01

    A defect's formation energy is a key theoretical quantity that allows the calculation of equilibrium defect concentrations in solids and aids in the identification of defects that control the properties of materials and device performance, efficiency, and reliability. The theory of formation energies is rigorous only for neutral defects, but the Coulomb potentials of charged defects require additional ad hoc numerical procedures. Here we invoke statistical mechanics to derive a revised theory of charged-defect formation energies, which eliminates the need for ad hoc numerical procedures. Calculations become straightforward and transparent. We present calculations demonstrating the significance of the revised theory for defect formation energies and thermodynamic transition levels.

  6. A thermodynamic analysis of native point defect and dopant solubilities in zinc-blende III-V semiconductors

    SciTech Connect

    Hurle, D. T. J.

    2010-06-15

    A thermodynamic model is used to analyze available experimental data relevant to point defects in the binary zinc-blende III-V compounds (Ga,In)-(P,As,Sb). The important point defects and their complexes in each of the materials are identified and included in the model. Essentially all of the available experimental data on dopant solubility, crystal density, and lattice parameter of melt and solution grown crystals and epilayers are reproduced by the model. It extends an earlier study [Hurle, J. Appl. Phys. 85, 6957 (1999)] devoted solely to GaAs. Values for the enthalpy and entropy of formation of both native and dopant related point defects are obtained by fitting to experimental data. In undoped material, vacancies, and interstitials on the Group V sublattice dominate in the vicinity of the melting point (MP) in both the phosphides and arsenides, whereas, in the antimonides, vacancies on both sublattices dominate. The calculated concentrations of the native point defects are used to construct the solidus curves of all the compounds. The charged native point defect concentrations at the MP in four of the six materials are significantly higher than their intrinsic carrier concentrations. Thus the usually assumed high temperature 'intrinsic' electroneutrality condition for undoped material (n=p) is not valid for these materials. In GaSb, the Ga{sub Sb} antisite defect appears to be grown-in from the melt. This contrasts with the As{sub Ga} defect in GaAs for which the concentration grown-in at the MP is negligibly small. Compensation of donor-doped material by donor-Group III vacancy complexes is shown to exist in all the compounds except InP where Group VI doped crystals are uncompensated and in InSb where there is a lack of experimental data. The annealing effects in n{sup +} GaAs, including lattice superdilation, which were shown in the earlier paper to be due to Group III vacancy undersaturation during cooling, are found to be present also in GaSb and In

  7. A thermodynamic analysis of native point defect and dopant solubilities in zinc-blende III-V semiconductors

    NASA Astrophysics Data System (ADS)

    Hurle, D. T. J.

    2010-06-01

    A thermodynamic model is used to analyze available experimental data relevant to point defects in the binary zinc-blende III-V compounds (Ga,In)-(P,As,Sb). The important point defects and their complexes in each of the materials are identified and included in the model. Essentially all of the available experimental data on dopant solubility, crystal density, and lattice parameter of melt and solution grown crystals and epilayers are reproduced by the model. It extends an earlier study [Hurle, J. Appl. Phys. 85, 6957 (1999)] devoted solely to GaAs. Values for the enthalpy and entropy of formation of both native and dopant related point defects are obtained by fitting to experimental data. In undoped material, vacancies, and interstitials on the Group V sublattice dominate in the vicinity of the melting point (MP) in both the phosphides and arsenides, whereas, in the antimonides, vacancies on both sublattices dominate. The calculated concentrations of the native point defects are used to construct the solidus curves of all the compounds. The charged native point defect concentrations at the MP in four of the six materials are significantly higher than their intrinsic carrier concentrations. Thus the usually assumed high temperature "intrinsic" electroneutrality condition for undoped material (n=p) is not valid for these materials. In GaSb, the GaSb antisite defect appears to be grown-in from the melt. This contrasts with the AsGa defect in GaAs for which the concentration grown-in at the MP is negligibly small. Compensation of donor-doped material by donor-Group III vacancy complexes is shown to exist in all the compounds except InP where Group VI doped crystals are uncompensated and in InSb where there is a lack of experimental data. The annealing effects in n+ GaAs, including lattice superdilation, which were shown in the earlier paper to be due to Group III vacancy undersaturation during cooling, are found to be present also in GaSb and InAs. Results for native

  8. Calculated Point Defect Properties of the Intermetallic Compounds Nickel Titanium (NiTi) and Iron Titanium (FeTi)

    DTIC Science & Technology

    1991-03-01

    barriers of 1.272 eV for NiTi and 1.737 eV fcy FzTi. 7, ., .vi ng a Ti atom resulted in a neighboring antisite defect caused by migrating Ni or Fe atoms...antisite pair formation energy a is calculated by adding the individual antisite defect ener- gies E N ’ and ETi N = E ,i + ETi (3) C1I ~ a a The equations...FeTi (see Appendix D for computer output plots) 16 1.6 Fe Yigrcti:rn N ~ IMgroticri1 .2

  9. Native point defect formation in flash sintered ZnO studied by depth-resolved cathodoluminescence spectroscopy

    NASA Astrophysics Data System (ADS)

    Gao, Hantian; Asel, Thaddeus J.; Cox, Jon W.; Zhang, Yuanyao; Luo, Jian; Brillson, L. J.

    2016-09-01

    Depth-resolved cathodoluminescence spectroscopy studies of flash sintered ZnO reveal that thermal runaway induces the formation of native point defects inside individual grains. Defects associated with oxygen vacancies (VO) form preferentially, contributing additional donors that increase conductivity within the grains of the polycrystalline material. Hyperspectral imaging of the granular cross sections shows filaments of increased VO following thermal runaway between the capacitor anode and cathode, supporting a heating mechanism localized on a granular scale. Within the grains, these defects form preferentially inside rather than at their boundaries, further localizing the dominant heating mechanism.

  10. Point defects in (Mg,Fe)O at high pressures: where does hydrogen dominate over ferric iron?

    NASA Astrophysics Data System (ADS)

    Otsuka, K.; Karato, S.

    2007-12-01

    The point defects play an important role in transport processes of minerals including diffusion, electrical conduction and plastic deformation. Point defects caused by ferric iron and/or hydrogen (proton) are dominant defects in most of the iron-bearing minerals including olivine and (Mg,Fe)O. In many upper-mantle minerals such as olivine, the concentration of ferric iron is much smaller than that of hydrogen, and therefore the small amount of hydrogen changes their transport properties dramatically. However, the situation is very different for lower- mantle minerals such as (Mg,Fe)O. In this presentation, we will review the available experimental data on point defects in (Mg,Fe)O and discuss the relative importance of ferric iron and hydrogen at high pressures based on atomic models. The existing low-pressure data indicate that the maximum solubility of ferric iron in (Mg,Fe)O is on the order of 0.1 (atomic fraction in the total iron), which is much higher than that of hydrogen. However, experimental studies by Bolfan-Casanova et al (2002, 2006) indicate that the solubility of ferric iron decreases while that of hydrogen increases with pressure. This suggests that the dominant impurity to generate point defects in (Mg,Fe)O may change from ferric iron to hydrogen at high pressure. Therefore it is important to quantify the pressure dependence of the solubility of ferric iron and hydrogen. We have explored two models of ferric iron- related defects and found that the existing experimental data suggest that ferric iron may occur at two lattice sites: the tetrahedral site as interstitial atoms as well as the octahedral site. The pressure dependence of the solubility of hydrogen in (Mg,Fe)O are also estimated based on the experimental data and defect models. The cross-over of defect solubility likely occurs in the lower mantle, but the exact depth is poorly constrained because of large uncertainties in the hydrogen solubility and the mechanisms of hydrogen dissolution

  11. First-principles study of point defects in CePO4 monazite

    NASA Astrophysics Data System (ADS)

    Yi, Yong; Zhao, Xiaofeng; Teng, Yuancheng; Bi, Beng; Wang, Lili; Wu, Lang; Zhang, Kuibao

    2016-12-01

    CePO4 monazite is an important radiation-resistant material that may act as a potential minor actinides waste form. Here, we present the results of the calculations for the basic radiation defect modellings in CePO4 crystals, along with the examination of their defect formation energies and effect of the defect concentrations. This study focused on building a fully-relaxed CePO4 model with the step iterative optimization from the DFT-GGA calculations using the VASP and CASTEP databases. The results show that the Frenkel defect configuration resulting from the center interstitials has a lower energy when compared to two adjacent orthophosphate centers (the saddle point position). High formation energies were found for all the types of intrinsic Frenkel and vacancy defects. The formation energies conform to the following trend (given in the decreasing order of energy): Ce Frenkel (12.41 eV) > O Frenkel (11.02 eV) > Ce vacancy (9.09 eV) > O vacancy (6.69 eV). We observed almost no effect from the defect concentrations on the defect formation energies.

  12. Evolution kinetics of elementary point defects in ZnO implanted with low fluences of helium at cryogenic temperature

    NASA Astrophysics Data System (ADS)

    Bhoodoo, C.; Hupfer, A.; Vines, L.; Monakhov, E. V.; Svensson, B. G.

    2016-11-01

    Hydrothermally grown n -type ZnO samples, implanted with helium (He+) at a sample temperature of ˜40 K and fluences of 5 ×109 and 5 ×1010cm-2 , have been studied in situ by capacitance voltage (CV) and junction spectroscopy measurements. The results are complemented by data from secondary ion mass spectrometry and Fourier transform infrared absorption measurements and first-principles calculations. Removal/passivation of an implantation-induced shallow donor center or alternatively growth of a deep acceptor defect are observed after annealing, monitored via charge carrier concentration (Nd) versus depth profiles extracted from CV data. Isothermal anneals in the temperature range of 290-325 K were performed to study the evolution in Nd, revealing a first-order kinetics with an activation energy, Ea≈0.7 eV and frequency factor, c0˜106s-1 . Two models are discussed in order to explain these annealing results. One relies on transition of oxygen interstitials (Oi) from a split configuration (neutral state) to an octahedral configuration (deep double acceptor state) as a key feature. The other one is based on the migration of Zn interstitials (double donor) and trapping by neutral Zn-vacancy-hydrogen complexes as the core ingredient. In particular, the latter model exhibits good quantitative agreement with the experimental data and gives an activation energy of ˜0.75 eV for the migration of Zn interstitials.

  13. Native point defects and doping in ZnGeN2

    NASA Astrophysics Data System (ADS)

    Skachkov, Dmitry; Lambrecht, Walter

    A computational study within the framework of density functional theory is presented for native defects and doping in ZnGeN2. We study the three types of vacancies VZn, VGe, VN, cation antisite defects ZnGe, GeZn, and potential n-type (ON, GaZn) and p-type GaGe dopants. The cation antisite defects are found to have significantly lower formation energy than the cation vacancies. The charge neutrality condition pins the Fermi level close to the the crossing of the ZnGe- 1 acceptor with the GeZn2 + donor, and intrinsic p-type doping would result. The VN is found to be a rather deep donor. GeZn is found to behave as a shallow donor. Oxygen impurities are found to strongly prefer the ON subsitutional site and are found to be shallow donors with a very low energy of formation. Energies of formation of GaZn and GaGe are lower than those of the cation antisites. Thus good solubility is expected and these impurities can hence pin the Fermi level at the crossing of the donor GaZn+ 1 with the acceptor GaGe- 1 , and efficient p-type doping should result. Dmitry Skachkov was supported by the U.S. Department of Energy Basic Energy Sciences (DOE-BES) under Grant No. ER-46874-SC0008933.

  14. Native Point Defects in CaS: Focus on Intrinsic Defects and Rare Earth Ion Dopant Levels for Up-converted Persistent Luminescence.

    PubMed

    Huang, Bolong

    2015-12-07

    We studied native point defects as well as Eu and Dy ion doping in CaS by the simple DFT + Hubbard U method. The electronic properties and formation energies of native point defects and dopants have been discussed. We found the neutral S vacancy has the lowest energy of 0.62 eV under the Ca-rich limit. The Schottky pair is another dominant defect with a cost of 1.51 eV per defect site from S-rich to Ca-rich chemical potential limits. Our calculations on the thermodynamic transition levels confirm the experimental observed intrinsic blue two-peak broad band emissions stimulated by near-infrared range irradiation for undoped CaS. Both Eu and Dy show an energetic favorable trend to be substitutionally doped in the CaS lattice. All of the positive charge states of the Eu ion contribute localized recombination trapping level in the gap while having very deep donor transition levels. The neutral state of Dy contributes to the occupied 4f level localized 1.3 eV below the conduction band edge with very shallow donor type transition level (0/+) of 0.56 eV below the conduction band. All of the positive charge states of Dy have two shallow 5d levels with 0.4 and 0.6 eV below the conduction band. In this work, we further analyzed that the Dy dopant contributed deeper trap levels in the CaS materials that can store the electron carriers with more evenly, wider, and deeper range of levels distributed so that they lengthen the decay-time of the persistent luminescence. The related 980 nm photo-stimulated luminescence is actualized with the help of native defects like VS(0), VS(+), and STK(-) as relay centers for a possible up-converted luminescence. We also summarized a narrow doping limit energy which has been determined as 1.33 eV constantly in CaS independent to different chemical potential limits. This gives a solid theoretical reference for lanthanide ion doping experiments in CaS.

  15. Low-energy ion irradiation during film growth: Kinetic pathways leading to enhanced adatom migration rates

    NASA Astrophysics Data System (ADS)

    Adamovic, D.; Münger, E. P.; Chirita, V.; Hultman, L.; Greene, J. E.

    2005-05-01

    Embedded-atom molecular dynamics simulations are used to investigate the effects of low-energy self-ion irradiation of Pt adatoms on Pt(111). Here, we concentrate on self-bombardment dynamics, i.e., isolating and monitoring the atomic processes, induced by normally incident Pt atoms with energies E ranging from 5 to 50 eV, that can affect intra- and interlayer mass transport.. We find that adatom scattering, surface channeling, and dimer formation occur at all energies. Atomic intermixing events involving incident and terrace atoms are observed at energies ⩾15eV, while the collateral formation of residual surface vacancies is observed only with E >40eV. The overall effect of low-energy self-ion irradiation is to enhance lateral adatom and terrace atom migration.

  16. On the ab initio calculation of vibrational formation entropy of point defect: the case of the silicon vacancy

    NASA Astrophysics Data System (ADS)

    Seeberger, Pia; Vidal, Julien

    2017-08-01

    Formation entropy of point defects is one of the last crucial elements required to fully describe the temperature dependence of point defect formation. However, while many attempts have been made to compute them for very complicated systems, very few works have been carried out such as to assess the different effects of finite size effects and precision on such quantity. Large discrepancies can be found in the literature for a system as primitive as the silicon vacancy. In this work, we have proposed a systematic study of formation entropy for silicon vacancy in its 3 stable charge states: neutral, +2 and -2 for supercells with size not below 432 atoms. Rationalization of the formation entropy is presented, highlighting importance of finite size error and the difficulty to compute such quantities due to high numerical requirement. It is proposed that the direct calculation of formation entropy of VSi using first principles methods will be plagued by very high computational workload (or large numerical errors) and finite size dependent results.

  17. Origin of electrochemical activity in nano-Li2MnO3; stabilization via a `point defect scaffold'

    NASA Astrophysics Data System (ADS)

    Sayle, Thi X. T.; Caddeo, Francesco; Monama, Nkwe O.; Kgatwane, Kenneth M.; Ngoepe, Phuti E.; Sayle, Dean C.

    2014-12-01

    Molecular dynamics (MD) simulations of the charging of Li2MnO3 reveal that the reason nanocrystalline-Li2MnO3 is electrochemically active, in contrast to the parent bulk-Li2MnO3, is because in the nanomaterial the tunnels, in which the Li ions reside, are held apart by Mn ions, which act as a pseudo `point defect scaffold'. The Li ions are then able to diffuse, via a vacancy driven mechanism, throughout the nanomaterial in all spatial dimensions while the `Mn defect scaffold' maintains the structural integrity of the layered structure during charging. Our findings reveal that oxides, which comprise cation disorder, can be potential candidates for electrodes in rechargeable Li-ion batteries. Moreover, we propose that the concept of a `point defect scaffold' might manifest as a more general phenomenon, which can be exploited to engineer, for example, two or three-dimensional strain within a host material and can be fine-tuned to optimize properties, such as ionic conductivity.

  18. First-principles study of uranium carbide: Accommodation of point defects and of helium, xenon, and oxygen impurities

    NASA Astrophysics Data System (ADS)

    Freyss, Michel

    2010-01-01

    Point defects and volatile impurities (helium, xenon, oxygen) in uranium monocarbide UC are studied by first-principles calculations. Preliminarily, bulk properties of UC and of two other uranium carbide phases, UC2 and U2C3 , are calculated in order to compare them to experimental data and to get confidence in the use of the generalized gradient approximation for this class of compounds. The subsequent study of different types of point defects shows that the carbon sublattice best accommodates the defects. The perturbation of the crystal structure induced by the defects is weak and the interaction between defects is found short range. Interstitial carbon dumbbells possibly play an important role in the diffusion of carbon atoms. The most favorable location of diluted helium, xenon, and oxygen impurities in the UC crystal lattice is then determined. The rare-gas atoms occupy preferably a uranium substitution site or a uranium site in a U-C bivacancy. But their incorporation in UC is, however, not energetically favorable, especially for xenon, suggesting their propensity to diffuse in the material and/or form bubbles. On the other hand, oxygen atoms are very favorably incorporated as diluted atoms in the UC lattice, confirming the easy oxidation of UC. The oxygen atoms preferably occupy a carbon substitution site or the carbon site of a U-C bivacancy. Our results are compared to available experimental data on UC and to similar studies by first-principles calculations for other carbides and nitrides with the rock-salt structure.

  19. Theoretical model of dynamic spin polarization of nuclei coupled to paramagnetic point defects in diamond and silicon carbide

    NASA Astrophysics Data System (ADS)

    Ivády, Viktor; Szász, Krisztián; Falk, Abram L.; Klimov, Paul V.; Christle, David J.; Janzén, Erik; Abrikosov, Igor A.; Awschalom, David D.; Gali, Adam

    2015-09-01

    Dynamic nuclear spin polarization (DNP) mediated by paramagnetic point defects in semiconductors is a key resource for both initializing nuclear quantum memories and producing nuclear hyperpolarization. DNP is therefore an important process in the field of quantum-information processing, sensitivity-enhanced nuclear magnetic resonance, and nuclear-spin-based spintronics. DNP based on optical pumping of point defects has been demonstrated by using the electron spin of nitrogen-vacancy (NV) center in diamond, and more recently, by using divacancy and related defect spins in hexagonal silicon carbide (SiC). Here, we describe a general model for these optical DNP processes that allows the effects of many microscopic processes to be integrated. Applying this theory, we gain a deeper insight into dynamic nuclear spin polarization and the physics of diamond and SiC defects. Our results are in good agreement with experimental observations and provide a detailed and unified understanding. In particular, our findings show that the defect electron spin coherence times and excited state lifetimes are crucial factors in the entire DNP process.

  20. Vacancy migration energy dependence on local chemical environment in Fe-Cr alloys: A Density Functional Theory study

    NASA Astrophysics Data System (ADS)

    Costa, D.; Adjanor, G.; Becquart, C. S.; Olsson, P.; Domain, C.

    2014-09-01

    The first step towards the understanding and the modelling of the Fe-Cr alloy kinetic properties consists in estimating the migration energies related to the processes that drive the microstructure evolution. The vacancy's migration barrier is expected to depend on the vacancy-migrating atom pair atomic environment as pointed out by Nguyen-Manh et al. or Bonny et al. In this paper, we address the issue of the dependence on the vacancy's local atomic environment of both the vacancy migration energy and the configurational energy change ΔE that occurs when the vacancy jumps towards one of its nearest neighbour sites. A DFT approach is used to determine the ground state energy associated to a given configuration of the system. The results are interpreted in the light of the chromium-chromium and chromium-vacancy binding energies as well as the substitutional chromium atoms magnetic properties.

  1. Computer Simulation of Point Defects in CoO and NiO

    NASA Astrophysics Data System (ADS)

    Prasad, S. D. V.; Rao, B. Srinivasa; Babu, S. Jagadeesh; Radhika, N.; Sanyal, S. P.

    2011-07-01

    We present a computer simulation study of effects of three-body interactions (TBI) on Schottky defect properties of some transition metal oxides (TMO). The calculations have been done in the framework of polarizable point ion (PPI) model and using the three-body interaction potential (TBP). The computed cohesive and schottky formation energy are in good agreement with the experimental data.

  2. Atomic Computer Simulations of Defect Migration in 3C and 4H-SiC

    SciTech Connect

    Gao, Fei; Weber, William J.; Posselt, Matthias; Belko, V

    2004-05-19

    Knowledge of the migration of intrinsic point defects is crucial to understand defect recovery, various annealing stages and microstructural evolution after irradiation or ion implantation. Molecular dynamics (MD) and the nudged-elastic band method have been applied to investigate long-range migration of point defects in SiC over the temperature range from 0.36 to 0.95 Tm , and the defect diffusion coefficient, activation energy and defect correlation factor have been determined. The results show that the activation energies for C and Si interstitials in 3C-SiC are about 0.74 and 1.53 eV, respectively, while it is about 0.77 eV for a C interstitial in 4H-SiC. The minima energy paths reveal that the activation energies for C and Si vacancies are about 4.1 and 2.35 eV, respectively. Finally, the results are discussed and compared with experimental observations and available ab initio data.

  3. Control of the point defects in oxide materials to enhance functionalities in imaging

    NASA Astrophysics Data System (ADS)

    Viana, B.; Maldiney, Th.; Blahuta, S.; Béssière, A.; Gourier, D.; Richard, C.; Scherman, D.; Ouspenski, V.

    2013-03-01

    Last generation medical imaging equipments require materials which possess outstanding performances. For scintillators in the high energy imaging field (PET), crystals with high light yields allow a decrease of the irradiation dose received by the patients during medical application and a more accurate diagnostic. Thermally stimulated luminescence (TSL) data provides the depth of hole or electron traps which can limit the efficiency and increase the kinetic. If these traps are due to lanthanide ions, the level schemes can predict the depth values. Thanks to comparison between TSL glow curves and energy diagrams, the traps inside oxide-based-hosts can be identified. Two examples are proposed here, first, the scintillation in the Ce:LYSO crystals which can be improved by thermal annealing and where divalent cations are used for charge compensation and traps removal and second, optical imaging using a new approach where persistent luminescent nanoparticles are used for in-vivo imaging. In both cases, traps depth should be carefully controlled.

  4. First-principles study of He point-defects in HCP rare-earth metals

    SciTech Connect

    Li, Yang; Chen, Ru; Peng, SM; Long, XG; Wu, Z.; Gao, Fei; Zu, Xiaotao

    2011-05-01

    He defect properties in Sc, Y, Gd, Tb, Dy, Ho, Er and Lu were studied using first-principles calculations based on density functional theory. The results indicate that the formation energy of an interstitial He atom is smaller than that of a substitutional He atom in all hcp rare-earth metals considered. Furthermore, the tetrahedral interstitial position is more favorable than an octahedral position for He defects. The results are compared with those from bcc and fcc metals.

  5. Computer simulation of point defects in MnO and FeO

    NASA Astrophysics Data System (ADS)

    Rao, B. Srinivasa; Rani, M. Rekha; Prasad, S. D. V.

    2013-06-01

    In this research work, we present a computer simulation study of effects of three-body interactions (TBI) on Schottky defect properties of some transition metal oxides (TMO). The calculations have been done in the framework of polarizable point ion (PPI) model and using the three-body interaction potential (TBP). The computed cohesive and schottky formation energy are in good agreement with the experimental data and emphasize the significance of TBI.

  6. EPR and ENDOR Studies of Point Defects in Lithium Tetraborate Crystals

    DTIC Science & Technology

    2012-12-14

    absorption. This principle is the basis of solid state detectors . Second, many scintillators emit photons when the crystal is excited by energy...applied to dosimetry and scintillation detectors [6-7] and also has potential uses in the fields of acousto-electronics, and optics [6, 8-10]. LTB... detector diode. The detector diode is a semiconductor junction that 21 creates current proportional to the incident microwave power and

  7. Hybrid functional calculations of point defects and hydrogen in SrZrO3

    NASA Astrophysics Data System (ADS)

    Weston, L.; Janotti, A.; Cui, X. Y.; Stampfl, C.; Van de Walle, C. G.

    2014-05-01

    Using hybrid density functional theory, we investigate the impact of native vacancies and hydrogen impurities on the electrical and optical properties of cubic SrZrO3. Oxygen vacancies (VO) form localized states and introduce deep donor levels in the gap. The formation energy of VO is low when the Fermi level is near the valence band; VO will thus be a compensating center in acceptor-doped SrZrO3. Sr and Zr vacancies (VSr/VZr) are acceptor-type defects, and have low formations energies when the Fermi level is near the conduction band. Hole localization on oxygen dangling bonds is an important feature of these vacancies. VSr is most prevalent and can account for the luminescence peak at 3.4 eV observed in Sr-deficient SrZrO3. Hydrogen impurities are found to preferentially incorporate at an interstitial site (Hi), forming an O-H bond and acting as a donor. Hi can also be stabilized as an acceptor, sitting midway between adjacent Sr atoms; the ɛ (+/-) transition level is found at 0.44 eV below the conduction band. Hydrogen can also substitute on an oxygen site (HO), acting as a shallow donor. The formation energy of HO is high compared to Hi, yet it is stable with respect to dissociation into Hi and VO.

  8. An efficient algorithm for finding the minimum energy path for cation migration in ionic materials

    NASA Astrophysics Data System (ADS)

    Rong, Ziqin; Kitchaev, Daniil; Canepa, Pieremanuele; Huang, Wenxuan; Ceder, Gerbrand

    2016-08-01

    The Nudged Elastic Band (NEB) is an established method for finding minimum-energy paths and energy barriers of ion migration in materials, but has been hampered in its general application by its significant computational expense when coupled with density functional theory (DFT) calculations. Typically, an NEB calculation is initialized from a linear interpolation of successive intermediate structures (also known as images) between known initial and final states. However, the linear interpolation introduces two problems: (1) slow convergence of the calculation, particularly in cases where the final path exhibits notable curvature; (2) divergence of the NEB calculations if any intermediate image comes too close to a non-diffusing species, causing instabilities in the ensuing calculation. In this work, we propose a new scheme to accelerate NEB calculations through an improved path initialization and associated energy estimation workflow. We demonstrate that for cation migration in an ionic framework, initializing the diffusion path as the minimum energy path through a static potential built upon the DFT charge density reproduces the true NEB path within a 0.2 Å deviation and yields up to a 25% improvement in typical NEB runtimes. Furthermore, we find that the locally relaxed energy barrier derived from this initialization yields a good approximation of the NEB barrier, with errors within 20 meV of the true NEB value, while reducing computational expense by up to a factor of 5. Finally, and of critical importance for the automation of migration path calculations in high-throughput studies, we find that the new approach significantly enhances the stability of the calculation by avoiding unphysical image initialization. Our algorithm promises to enable efficient calculations of diffusion pathways, resolving a long-standing obstacle to the computational screening of intercalation compounds for Li-ion and multivalent batteries.

  9. An efficient algorithm for finding the minimum energy path for cation migration in ionic materials.

    PubMed

    Rong, Ziqin; Kitchaev, Daniil; Canepa, Pieremanuele; Huang, Wenxuan; Ceder, Gerbrand

    2016-08-21

    The Nudged Elastic Band (NEB) is an established method for finding minimum-energy paths and energy barriers of ion migration in materials, but has been hampered in its general application by its significant computational expense when coupled with density functional theory (DFT) calculations. Typically, an NEB calculation is initialized from a linear interpolation of successive intermediate structures (also known as images) between known initial and final states. However, the linear interpolation introduces two problems: (1) slow convergence of the calculation, particularly in cases where the final path exhibits notable curvature; (2) divergence of the NEB calculations if any intermediate image comes too close to a non-diffusing species, causing instabilities in the ensuing calculation. In this work, we propose a new scheme to accelerate NEB calculations through an improved path initialization and associated energy estimation workflow. We demonstrate that for cation migration in an ionic framework, initializing the diffusion path as the minimum energy path through a static potential built upon the DFT charge density reproduces the true NEB path within a 0.2 Å deviation and yields up to a 25% improvement in typical NEB runtimes. Furthermore, we find that the locally relaxed energy barrier derived from this initialization yields a good approximation of the NEB barrier, with errors within 20 meV of the true NEB value, while reducing computational expense by up to a factor of 5. Finally, and of critical importance for the automation of migration path calculations in high-throughput studies, we find that the new approach significantly enhances the stability of the calculation by avoiding unphysical image initialization. Our algorithm promises to enable efficient calculations of diffusion pathways, resolving a long-standing obstacle to the computational screening of intercalation compounds for Li-ion and multivalent batteries.

  10. Eel migration to the Sargasso: remarkably high swimming efficiency and low energy costs.

    PubMed

    van Ginneken, Vincent; Antonissen, Erik; Müller, Ulrike K; Booms, Ronald; Eding, Ep; Verreth, Johan; van den Thillart, Guido

    2005-04-01

    One of the mysteries of the animal kingdom is the long-distance migration (5000-6000 km) of the European eel Anguilla anguilla L. from the coasts of Europe to its spawning grounds in the Sargasso Sea. The only evidence for the location of the spawning site of the European eel in the Sargasso Sea is the discovery by Johannes Schmidt at the beginning of the previous century of the smallest eel larvae (leptocephali) near the Sargasso Sea. For years it has been questioned whether the fasting eels have sufficient energy reserves to cover this enormous distance. We have tested Schmidt's theory by placing eels in swim tunnels in the laboratory and allowing them to make a simulated migration of 5500 km. We find that eels swim 4-6 times more efficiently than non-eel-like fish. Our findings are an important advance in this field because they remove a central objection to Schmidt's theory by showing that their energy reserves are, in principle, sufficient for the migration. Conclusive proof of the Sargasso Sea theory is likely to come from satellite tracking technology.

  11. Energy dynamics of Chinook salmon as they migrate from rivers to the ocean

    NASA Astrophysics Data System (ADS)

    Martin, B.; Fiechter, J.; Nisbet, R. M.; Danner, E.

    2016-02-01

    During the migration from their freshwater habitats of rivers to the ocean, juvenile Chinook salmon encounter substantially different abiotic and biotic conditions. These differences in conditions in can have important consequences for growth, condition (lipid storage), and survival. We developed a generic energetic model based off Dynamic Energy Budget theory that characterizes growth and energy allocation dynamics as a function of biotic (food density) and abiotic (water temperature) conditions. We then linked the bioenergetics model with coupled physical-biological models of river, estuary, and ocean habitats to predict energy dynamics before, during, and after the transition to ocean environments. The analysis of our model yielded novel insights about energy partitioning between growth and storage lipids as a function of food density. Furthermore we used the model to identify physical conditions associated with fast growth and high survival in the first few months in the ocean, a critical transition in the salmon life cycle.

  12. Electrostatics-based finite-size corrections for first-principles point defect calculations

    NASA Astrophysics Data System (ADS)

    Kumagai, Yu; Oba, Fumiyasu

    2014-05-01

    Finite-size corrections for charged defect supercell calculations typically consist of image-charge and potential alignment corrections. Regarding the image-charge correction, Freysoldt, Neugebauer, and Van de Walle (FNV) recently proposed a scheme that constructs the correction energy a posteriori through alignment of the defect-induced potential to a model charge potential [C. Freysoldt et al., Phys. Rev. Lett. 102, 016402 (2009), 10.1103/PhysRevLett.102.016402]. This, however, still has two shortcomings in practice. First, it uses a planar-averaged electrostatic potential for determining the potential offset, which can not be readily applied to defects with large atomic relaxation. Second, Coulomb interaction is screened by a macroscopic scalar dielectric constant, which can bring forth large errors for defects in layered and low-dimensional structures. In this study, we use the atomic site potential as a potential marker, and extend the FNV scheme by estimating long-range Coulomb interactions with a point charge model in an anisotropic medium. We also revisit the conventional potential alignment and show that it is unnecessary for correcting defect formation energies after the image-charge correction is properly applied. A systematic assessment of the accuracy of the extended FNV scheme is performed for defects and impurities in diverse materials: β-Li2TiO3, ZnO, MgO, Al2O3,HfO2, cubic and hexagonal BN, Si, GaAs, and diamond. Defect formation energies with -6 to +3 charges calculated using supercells containing around 100 atoms are successfully corrected even after atomic relaxation within 0.2 eV compared to those in the dilute limit.

  13. Characterization of point defects in CdTe by positron annihilation spectroscopy

    SciTech Connect

    Elsharkawy, M. R. M.; Kanda, G. S.; Keeble, D. J.; Abdel-Hady, E. E.

    2016-06-13

    Positron lifetime measurements on CdTe 0.15% Zn-doped by weight are presented, trapping to monovacancy defects is observed. At low temperatures, localization at shallow binding energy positron traps dominates. To aid defect identification density functional theory, calculated positron lifetimes and momentum distributions are obtained using relaxed geometry configurations of the monovacancy defects and the Te antisite. These calculations provide evidence that combined positron lifetime and coincidence Doppler spectroscopy measurements have the capability to identify neutral or negative charge states of the monovacancies, the Te antisite, A-centers, and divacancy defects in CdTe.

  14. Recrystallization of atomically balanced amorphous pockets in Si: A source of point defects

    SciTech Connect

    Marques, Luis A.; Pelaz, Lourdes; Lopez, Pedro; Santos, Ivan; Aboy, Maria

    2007-10-15

    We use classical molecular dynamics simulation techniques to study the regrowth behavior of amorphous pockets in Si. We demonstrate that crystallization depends on the morphology of the pocket-crystal interface. Although our simulated amorphous pockets had not any excess nor deficit of atoms with respect to perfect crystal, after regrowth we found residual defects. Most of them are single Si interstitials and vacancies, but also larger defects have been encountered. We have determined their atomic structures and calculated their formation energies. These complexes are more stable than amorphous pockets, and may trigger the formation of extended defects or favor damage accumulation.

  15. Native point defects and doping in ZnGeN2

    NASA Astrophysics Data System (ADS)

    Skachkov, Dmitry; Punya Jaroenjittichai, Atchara; Huang, Ling-yi; Lambrecht, Walter R. L.

    2016-04-01

    A computational study within the framework of density functional theory in the local density approximation (LDA) is presented for native defects and doping in ZnGeN2. Gap corrections are taken into account using an LDA+U approach and finite size corrections for charged defects are evaluated in terms of an effective charge model, introduced in this paper. The donor or acceptor characteristics of each of the cation and N vacancies and the two cation antisite defects are determined as well as their energies of formation under different chemical potential conditions. These are then used to determine defect concentrations and Fermi level pinning self-consistently. The cation antisite defects are found to have significantly lower formation energy than the cation vacancies. At a typical growth temperature of 1200 K, the charge neutrality condition pins the Fermi level close to the crossing of the formation energies of the ZnGe-1 acceptor with the GeZn2 + shallow donor. Since this point lies closer to the valence-band maximum (VBM), intrinsic p -type doping would result at the growth temperature and will persist at room temperature if the defect concentrations are frozen in. It is the highest and of order 1016cm-3 for the most Ge-poor condition. On the other hand, for the most Ge-poor condition, it drops to 1013cm-3 at 1200 K and to almost zero at 300 K because then the Fermi level is too close to the middle of the gap. Oxygen impurities are found to strongly prefer the ON substitutional site and are found to be shallow donors with a very low energy of formation. It can only be suppressed by strongly reducing the oxygen partial pressure relative to that of nitrogen. At high temperatures, however, introduction of oxygen will be accompanied by compensating ZnGe-2 acceptors and would lead to negligible net doping. The prospects for Ga base p -type doping are evaluated. While good solubility is expected, site competition between Zn and Ge sites is found to lead to a

  16. The integer quantum Hall effect of a square lattice with an array of point defects.

    PubMed

    Islamoğlu, S; Oktel, M O; Gülseren, O

    2012-08-29

    The electronic properties of a square lattice under an applied perpendicular magnetic field in the presence of impurities or vacancies are investigated by the tight-binding method including up to second nearest neighbor interactions. These imperfections result in new gaps and bands in the Hofstadter butterfly even when the second order interactions break the bipartite symmetry. In addition, the whole spectrum of the Hall conduction is obtained by the Kubo formula for the corresponding cases. The results are in accordance with the Thouless-Kohmoto-Nightingale-den Nijs integers when the Fermi energy lies in an energy gap. We find that the states due to the vacancies or impurities with small hopping constants are highly localized and do not contribute to the Hall conduction. However, the impurities with high hopping constants result in new Hall plateaus with constant conduction of σ(xy) =± e(2)/h, since high hopping constants increase the probability of an electron contributing to the conduction.

  17. Kinship and seasonal migration among the Aymara of southern Peru: human adaptation to energy scarcity

    SciTech Connect

    Collins, J.L.

    1981-01-01

    The people of the southern Peruvian highlands have adapted to a condition of energy scarcity through seasonal migration to lowland areas. In the disrict of Sarata (a fictitious name for a real district on the northeastern shore of Lake Titicaca) people spend three to seven months of every year growing coffee in the Tambopata Valley of the eastern Andes. This migratory pattern, which is hundreds of years old, provides the context for an investigation of human adaptive processes. This study presents models of the flow of energy through high-altitude households and shows that energy is a limiting factor for the population. There are two periods when energy subsidies from lowland regions become crucial to the continued survival of highland households. These are the periods of peak growth and reproduction experienced by households early in their developmental cycles, and times of sharply lowered productivity caused by environmental crises such as drought or killing frosts. Seasonal migration provides the subsidies that households rely on during these periods.

  18. Ab initio study of intrinsic, H and He point defects in hcp-Er

    SciTech Connect

    Yang, Li; Peng, SM; Long, XG; Gao, Fei; Heinisch, Howard L.; Kurtz, Richard J.; Zu, Xiaotao T.

    2010-03-01

    Ab initio calculations based on density functional theory have been performed to determine the properties of self-interstitial atoms (SIAs), vacancies, and single H and He atoms in hcp-Er. The results show that the most stable configuration for an SIA is a basal octahedral (BO) configuration, while the octahedral (O), basal split (BS) and crowdion (C) interstitial configurations are less stable, followed by the split <0001> dumbbell and tetrahedral configurations. For both H and He defects, the formation energy of an interstitial atom is less than that of a substitutional atom in hcp-Er. Furthermore, the tetrahedral interstitial position is more stable than an octahedral position for both He and H interstitials. The hybridization of the He and H defects with Er atoms has been used to explain the relative stabilities of these defects in hcp-Er.

  19. Effect of Ga doping and point defect on magnetism of ZnO

    NASA Astrophysics Data System (ADS)

    Hou, Qingyu; Zhao, Chunwang; Jia, Xiaofang; Qu, Lingfeng

    2017-02-01

    The combined influence mechanism of Ga doping and Zn vacancy or O vacancy on magnetism of ZnO is studied using the first-principle calculation. The coexistence of Ga doping and Zn vacancy can achieve a Curie temperature higher than room temperature and the Ga doped ZnO system is a p-type diluted degenerate semiconductor with metalized ferromagnetism. The magnetism of the doping system of Ga doping and Zn vacancy is mainly contributed by double-exchange interaction through the holes of Zn vacancy taking carrier as medium. However, the system of Ga doping and O vacancy is non-magnetic. In the coexistence of Ga doping and Zn vacancy or O vacancy, a close relative distance between doping and vacancy will reduce the formation energy of the doping system but increase the easiness of doping and vacancy, as well as enhance the stability of the doping system.

  20. Optical transitions and point defects in F:SnO2 films: Effect of annealing

    NASA Astrophysics Data System (ADS)

    El Akkad, Fikry; Paulose, Tressia A. P.

    2014-03-01

    FTO films were deposited on borosilicate glass using chemical spray pyrolysis at 450 °C then subjected to post deposition annealing in air at 500, 550 and 600 °C. The films are characterized using X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), atomic force microscopy (AFM), optical and electrical measurements. They are found to have the Rutile structure with strong orientation along the (1 1 0) and (2 0 0) planes and with grain size varying with annealing temperature in the range 20-100 nm. Electron concentration and oxygen vacancy concentration in the range (2.61-7.07) × 1020 cm-3 and (1.49-2.41) × 1022 cm-3 were determined using Hall and XPS measurements respectively. The analysis of optical absorption spectra revealed the presence of three direct optical transitions of energies E1 = 3.78 ± 0.07 eV, E2 = 4.39 ± 0.07 eV and E3 = 4.81 ± 0.08 eV. Taking into account the Moss-Burstein and the Urbach tailing effects, E2 was identified as being due to a direct optical transition across the Γ3v+-Γ1c+ gap. The mean value of the width of this gap is determined to be 3.86 ± 0.14 eV. The two other energies E1 and E3 are assigned to electronic transitions originating from the lower valence bands Γ5v- and Γ1v+ respectively to a defect level at Ec -0.61 ± 0.02 eV attributed to the second ionization state of the oxygen vacancy. On the other hand, the analysis of the Hall mobility results on the basis of current theories provides evidence that fluorine is at the origin of a double donor which, according to XPS measurements, must contain FSn bonds. This double donor, suggested to be the complex center [F-Sn-F]++, dominates the electrical properties of as-deposited films and creates isolated substitutional fluorine FO at higher annealing temperatures possibly by thermal dissociation.

  1. Point defects controlling non-radiative recombination in GaN blue light emitting diodes: Insights from radiation damage experiments

    NASA Astrophysics Data System (ADS)

    Lee, In-Hwan; Polyakov, A. Y.; Smirnov, N. B.; Shchemerov, I. V.; Lagov, P. B.; Zinov'ev, R. A.; Yakimov, E. B.; Shcherbachev, K. D.; Pearton, S. J.

    2017-09-01

    The role of Shockley-Read-Hall non-radiative recombination centers on electroluminescence (EL) efficiency in blue multi-quantum-well (MQW) 436 nm GaN/InGaN light emitting diodes (LEDs) was examined by controlled introduction of point defects through 6 MeV electron irradiation. The decrease in the EL efficiency in LEDs subjected to irradiation with fluences above 5 × 1015 cm-2 was closely correlated to the increase in concentration of Ec-0.7 eV electron traps in the active MQW region. This increase in trap density was accompanied by an increase in the both diode series resistance and ideality factor (from 1.4 before irradiation to 2.1 after irradiation), as well as the forward leakage current at low forward voltages that compromise the injection efficiency. Hole traps present in the blue LEDs do not have a significant effect on EL changes with radiation because of their low concentration.

  2. Fourth workshop on the role of point defects/defect complexes in silicon device processing. Summary report

    SciTech Connect

    Tan, T.; Jastrzebski, L.; Sopori, B.

    1994-07-01

    The 4th Point Defect Workshop was aimed at reviewing recent new understanding of the defect engineering techniques that can improve the performance of solar cells fabricated on low-cost silicon substrates. The theme of the workshop was to identify approaches that can lead to 18% commercial silicon solar cells in the near future. These approaches also define the research tasks for the forthcoming new DOE/NREL silicon materials research program. It was a consensus of the workshop attendees that the goal of 18%-efficient multicrystalline silicon solar cells is right on target, and the payoff for the investment by DOE will manifest itself in the next few years as reduced costs for high-efficiency cell fabrication.

  3. Three-dimensional interaction force and tunneling current spectroscopy of point defects on rutile TiO2(110)

    NASA Astrophysics Data System (ADS)

    Baykara, Mehmet Z.; Mönig, Harry; Schwendemann, Todd C.; Ünverdi, Ã.-zhan; Altman, Eric I.; Schwarz, Udo D.

    2016-02-01

    The extent to which point defects affect the local chemical reactivity and electronic properties of an oxide surface was evaluated with picometer resolution in all three spatial dimensions using simultaneous atomic force/scanning tunneling microscopy measurements performed on the (110) face of rutile TiO2. Oxygen atoms were imaged as protrusions in both data channels, corresponding to a rarely observed imaging mode for this prototypical metal oxide surface. Three-dimensional spectroscopy of interaction forces and tunneling currents was performed on individual surface and subsurface defects as a function of tip-sample distance. An interstitial defect assigned to a subsurface hydrogen atom is found to have a distinct effect on the local density of electronic states on the surface, but no detectable influence on the tip-sample interaction force. Meanwhile, spectroscopic data acquired on an oxygen vacancy highlight the role of the probe tip in chemical reactivity measurements.

  4. Point Defect Distributions in ZnSe Crystals: Effects of Gravity Vector Orientation during Physical Vapor Transport Growth

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua; Feth, S.; Hirschfeld, D.; Smith, T. M.; Wang, Ling Jun; Volz, M. P.; Lehoczky, S. L.

    1999-01-01

    ZnSe crystals were grown by the physical vapor transport technique under horizontal and vertical (stabilized and destabilized) configurations. Secondary ion mass spectroscopy and photoluminescence measurements were performed on the ZnSe samples to map the distributions of [Si], [Fe], [Cu], [Al] and [Li or Na] impurities as well as Zn vacancy, [V(zn)]. The annealings of ZnSe under controlled Zn pressures were studied to correlate the measured photoluminescence emission intensity to the equilibrium Zn partial pressure. In the horizontal grown crystals the segregations of [Si], [Fe], [Al] and [V(zn)] along the gravity vector direction were observed whereas in the vertically stabilized grown crystal the segregations of these point defects were radially symmetrical. No apparent pattern was observed on the measured distributions in the vertically destabilized grown crystal. The observed segregations in the three growth configurations were interpreted based on the possible buoyancy-driven convection in the vapor phase.

  5. Point Defect Distributions in ZnSe Crystals: Effects of Gravity Vector Orientation During Physical Vapor Transport Growth

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua; Feth, S.; Hirschfeld, D.; Smith, T. M.; Wang, Ling Jun; Volz, M. P.; Lehoczky, S. L.

    1999-01-01

    ZnSe crystals were grown by the physical vapor transport technique under horizontal and vertical (stabilized and destabilized) configurations. Secondary ion mass spectroscopy and photoluminescence measurements were performed on the grown ZnSe samples to map the distributions of [Si], [Fe], [Cu], [Al] and [Li or Na] impurities as well as Zn vacancy, [V (sub Zn)]. Annealings of ZnSe under controlled Zn pressures were studied to correlate the measured photoluminescence emission intensity to the equilibrium Zn partial pressure. In the horizontal grown crystals the segregations of [Si], [Fe], [Al] and [V (sub Zn)] were observed along the gravity vector direction whereas in the vertically stabilized grown crystal the segregation of these point defects was radially symmetrical. No apparent pattern was observed on the measured distributions in the vertically destabilized grown crystal. The observed segregations in the three growth configurations were interpreted based on the possible buoyancy-driven convection in the vapor phase.

  6. Patterning and pattern selection in a surface layer: Feedback between point defects population and surface layer temperature variations

    NASA Astrophysics Data System (ADS)

    Kharchenko, Dmitrii O.; Kharchenko, Vasyl O.; Bashtova, Anna I.; Lysenko, Irina O.

    2016-12-01

    We study dynamics of pattern formation in a prototype system of nonequilibrium point defects in thin foils under sustained nonequilibrium conditions. A reaction-diffusion model describing spatio-temporal behaviour of both vacancy population and local temperature of a surface layer is used. It is shown that pattern selection processes caused by coupling between defect population and local temperature of a surface are realized. Associated oscillatory dynamics of main statistical moments of both vacancy concentration field and surface layer temperature is analysed in detail. It is found that during the system evolution spatial distribution of local temperature variations of the surface layer relates to vacancy population distribution. It is shown that the mean size of vacancy clusters (from 30 nm up to 300 nm) evolves in oscillatory manner due to pattern selection processes. Morphology of defect complexes can be controlled by defects generation rate.

  7. Point Defect Distributions in ZnSe Crystals: Effects of Gravity Vector Orientation During Physical Vapor Transport Growth

    NASA Technical Reports Server (NTRS)

    Su, Ching-Hua; Feth, S.; Hirschfeld, D.; Smith, T. M.; Wang, Ling Jun; Volz, M. P.; Lehoczky, S. L.

    1999-01-01

    ZnSe crystals were grown by the physical vapor transport technique under horizontal and vertical (stabilized and destabilized) configurations. Secondary ion mass spectroscopy and photoluminescence measurements were performed on the grown ZnSe samples to map the distributions of [Si], [Fe], [Cu], [Al] and [Li or Na] impurities as well as Zn vacancy, [V (sub Zn)]. Annealings of ZnSe under controlled Zn pressures were studied to correlate the measured photoluminescence emission intensity to the equilibrium Zn partial pressure. In the horizontal grown crystals the segregations of [Si], [Fe], [Al] and [V (sub Zn)] were observed along the gravity vector direction whereas in the vertically stabilized grown crystal the segregation of these point defects was radially symmetrical. No apparent pattern was observed on the measured distributions in the vertically destabilized grown crystal. The observed segregations in the three growth configurations were interpreted based on the possible buoyancy-driven convection in the vapor phase.

  8. Photoluminescence Studies of Point Defects in ZnGeP_2

    NASA Astrophysics Data System (ADS)

    Giles, N. C.; Halliburton, L. E.; Schunemann, P. G.; Pollak, T. M.

    1996-03-01

    Zinc germanium diphosphide (ZnGeP_2) is a II-IV-V2 ternary chalcopyrite sem iconductor, and is a prime candidate for frequency-conversion applications in th e mid-infrared. Device performance at high powers has been hampered by a near-i nfrared absorption band. We present a photoluminescence (PL) study performed on a series of bulk ZnGeP2 single crystals grown by the horizontal gradient-fre eze technique. Two broad overlapping emission bands are observed at about 1.4 e V and 1.6 eV. PL data have been recorded as a function of temperature, excitati on power density, and excitation wavelength. An analysis of the polarization of the emitted PL reveals two distinct transitions. The PL data are correlated wi th electron paramagnetic resonance data, which identified zinc vacancies and pho sphorus vacancies as the dominant acceptor and donor centers in these samples. The PL data thus provide electronic energy levels related to these defect center s and give the crucial tie between defect identification and ab sorption measurements. A comparison between PL and paramagnetic defects in self -nucleated crystals will also be presented. Work supported by NSF (DMR-9409276) and NASA (NCCW-0051).

  9. Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles

    NASA Astrophysics Data System (ADS)

    Kumagai, Yu; Harada, Kou; Akamatsu, Hirofumi; Matsuzaki, Kosuke; Oba, Fumiyasu

    2017-07-01

    The zinc nitride Zn3N2 is composed of inexpensive and earth-abundant Zn and N elements and shows high electron mobility exceeding 100 cm2 V-1 s-1 . Although various technological applications of Zn3N2 have been suggested so far, the synthesis of high-quality Zn3N2 samples, especially single crystals, is still challenging, and therefore its basic properties are not yet well understood. Indeed, the reported band gaps of as-grown Zn3N2 widely scatter from 0.85 to 3.2 eV. In this study, we investigate the large gap variation of Zn3N2 in terms of the Burstein-Moss (BM) effect and point-defect energetics using first-principles calculations. First, we discuss the relation between electron carrier concentration and optical gaps based on the electronic structure obtained using the Heyd-Scuseria-Ernzerhof hybrid functional. The calculated fundamental band gap is 0.84 eV in a direct-type band structure. Second, thermodynamic stability of Zn3N2 is assessed using the ideal-gas model in conjunction with the rigid-rotor model for gas phases and first-principles phonon calculations for solid phases. Third, carrier generation and compensation by native point defects and unintentionally introduced oxygen and hydrogen impurities are discussed. The results suggest that a significant BM shift occurs mainly due to oxygen substitutions on nitrogen sites and hydrogen interstitials. However, gaps larger than 2.0 eV would not be due to the BM shift because of the Fermi-level pinning caused by acceptorlike zinc vacancies and hydrogen-on-zinc impurities. Furthermore, we discuss details of peculiar defects such as a nitrogen-on-zinc antisite with azidelike atomic and electronic structures.

  10. The composition and electronic structure of buried interfaces and point defects imaged at the atomic scale

    NASA Astrophysics Data System (ADS)

    Muller, David A.

    2004-03-01

    There is an intimate relationship between the electronic and physical properties of a material. Nowhere is this more pronounced than at interfaces, where the success or failure of a device, be it a turbine blade or a transistor, depends on the bonding changes across a few monolayers. Atomic-resolution electron microscopy and spectroscopy is now capable of unraveling these bonding details at buried interfaces and clusters, providing both physical and electronic structure information. In some cases the sensitivity and resolution extends to imaging single dopant atoms or vacancies, allowing us to study the early stages of precipitate nucleation and growth, and identify the clusters responsible for electrical deactivation in integrated circuits^1. In fact, the smallest feature in a modern transistor, the gate dielectric, is already little more than an interfacial layer just over 1 nm thick, and the fundamental physical limits to device scaling are set by the measured electronic structure^2. However, electronic structure changes alter more than just electrical properties: electron energy loss spectroscopy (EELS) measurements of grain boundaries in Ni_3Al using an atomic-sized beam show that the measured loss of s-d hybridization can be quantitively related to the boundary cohesion, and the resulting transition from intergranular to transgranular fracture with boron doping^3. 1 P. M. Voyles, D. A. Muller, J. L. Grazul, P. H. Citrin, and H.-J. Gossmann, Nature, 416 826 (2002). 2 D. A. Muller et al, Nature, 399 758 (1999. 3 D. A. Muller et al, Phys. Rev. Lett 75 4744 (1995)

  11. Surviving utopia: Energy, social capital, and international migration in Ixcan, Guatemala

    NASA Astrophysics Data System (ADS)

    Taylor, Matthew John

    Mounting peasant impoverishment in Guatemala comes face to face with growing ecological impoverishment. Abysmal living standards for Guatemala's majority results from highly skewed land distribution, rapid population growth, and a brutal civil war, which lasted almost four decades and laid waste to many rural communities and fields. In the face of such adversity, Guatemalans migrate to remaining forested frontiers and make longer journeys to North America in search of work. In an attempt to understand and improve natural resource use, especially firewood, I uncover how networks of social relations (social capital) and international migration influence livelihoods in agricultural communities along a forested frontier. I used both qualitative and quantitative methods to gather information about the lives of residents in four agricultural villages in Ixcan, Guatemala. The results from extended fieldwork illustrate how high levels of social capital can benefit the lives of rural residents. I argue that development programs can take advantage of existing high levels of social capital and take measures to create social capital where it is lacking to ensure the successful implementation of development programs. I also discuss firewood management in each community and demonstrate the disjuncture between local firewood use and national energy plans. Finally, I show how migrants and the money they send home from North America radically alter land use and land distribution in this part of rural Guatemala. My study reveals the need to examine the linkages between large-scale international migration, social capital, and the environment in communities that rely on the land for survival.

  12. Energy Migration in Organic Thin Films--From Excitons to Polarons

    NASA Astrophysics Data System (ADS)

    Mullenbach, Tyler K.

    The rise of organic photovoltaic devices (OPVs) and organic light-emitting devices has generated interest in the physics governing exciton and polaron dynamics in thin films. Energy transfer has been well studied in dilute solutions, but there are emergent properties in thin films and greater complications due to complex morphologies which must be better understood. Despite the intense interest in energy transport in thin films, experimental limitations have slowed discoveries. Here, a new perspective of OPV operation is presented where photovoltage, instead of photocurrent, plays the fundamental role. By exploiting this new vantage point the first method of measuring the diffusion length (LD) of dark (non-luminescent) excitons is developed, a novel photodetector is invented, and the ability to watch exciton arrival, in real-time, at the donor-acceptor heterojunction is presented. Using an enhanced understanding of exciton migration in thin films, paradigms for enhancing LD by molecular modifications are discovered, and the first exciton gate is experimentally and theoretically demonstrated. Generation of polarons from exciton dissociation represents a second phase of energy migration in OPVs that remains understudied. Current approaches are capable of measuring the rate of charge carrier recombination only at open-circuit. To enable a better understanding of polaron dynamics in thin films, two new approaches are presented which are capable of measuring both the charge carrier recombination and transit rates at any OPV operating voltage. These techniques pave the way for a more complete understanding of charge carrier kinetics in molecular thin films.

  13. Using a biocultural approach to examine migration/globalization, diet quality, and energy balance.

    PubMed

    Himmelgreen, David A; Cantor, Allison; Arias, Sara; Romero Daza, Nancy

    2014-07-01

    The aim of this paper is to examine the role and impact that globalization and migration (e.g., intra-/intercontinental, urban/rural, and circular) have had on diet patterns, diet quality, and energy balance as reported on in the literature during the last 20 years. Published literature from the fields of anthropology, public health, nutrition, and other disciplines (e.g., economics) was collected and reviewed. In addition, case studies from the authors' own research are presented in order to elaborate on key points and dietary trends identified in the literature. While this review is not intended to be comprehensive, the findings suggest that the effects of migration and globalization on diet quality and energy balance are neither lineal nor direct, and that the role of social and physical environments, culture, social organization, and technology must be taken into account to better understand this relationship. Moreover, concepts such as acculturation and the nutrition transition do not necessarily explain or adequately describe all of the global processes that shape diet quality and energy balance. Theories from nutritional anthropology and critical bio-cultural medical anthropology are used to tease out some of these complex interrelationships.

  14. Artificial light-harvesting arrays: electronic energy migration and trapping on a sphere and between spheres.

    PubMed

    Iehl, Julien; Nierengarten, Jean-François; Harriman, Anthony; Bura, Thomas; Ziessel, Raymond

    2012-01-18

    A sophisticated model of the natural light-harvesting antenna has been devised by decorating a C(60) hexa-adduct with ten yellow and two blue boron dipyrromethene (Bodipy) dyes in such a way that the dyes retain their individuality and assist solubility of the fullerene. Unusually, the fullerene core is a poor electron acceptor and does not enter into light-induced electron-transfer reactions with the appended dyes, but ineffective electronic energy transfer from the excited-state dye to the C(60) residue competes with fluorescence from the yellow dye. Intraparticle electronic energy transfer from yellow to blue dyes can be followed by steady-state and time-resolved fluorescence spectroscopy and by excitation spectra for isolated C(60) nanoparticles dissolved in dioxane at 293 K and at 77 K. The decorated particles can be loaded into polymer films by spin coating from solution. In the dried film, efficient energy transfer occurs such that photons absorbed by the yellow dye are emitted by the blue dye. Films can also be prepared to contain C(60) nanoparticles loaded with the yellow Bodipy dye but lacking the blue dye and, under these circumstances, electronic energy migration occurs between yellow dyes appended to the same nanoparticle and, at higher loading, to dye molecules on nearby particles. Doping these latter polymer films with the mixed-dye nanoparticle coalesces these multifarious processes in a single system. Thus, long-range energy migration occurs among yellow dyes attached to different particles before trapping at a blue dye. In this respect, the film resembles the natural photosynthetic light-harvesting complexes, albeit at much reduced efficacy. The decorated nanoparticles sensitize amorphous silicon photocells. © 2011 American Chemical Society

  15. An analysis of point defects induced by In, Al, Ni, and Sn dopants in Bridgman-grown CdZnTe detectors and their influence on trapping of charge carriers

    NASA Astrophysics Data System (ADS)

    Gul, R.; Roy, U. N.; James, R. B.

    2017-03-01

    In this research, we studied point defects induced in Bridgman-grown CdZnTe detectors doped with Indium (In), Aluminium (Al), Nickel (Ni), and Tin (Sn). Point defects associated with different dopants were observed, and these defects were analyzed in detail for their contributions to electron/hole (e/h) trapping. We also explored the correlations between the nature and abundance of the point defects with their influence on the resistivity, electron mobility-lifetime (μτe) product, and electron trapping time. We used current-deep level transient spectroscopy to determine the energy, capture cross-section, and concentration of each trap. Furthermore, we used the data to determine the trapping and de-trapping times for the charge carriers. In In-doped CdZnTe detectors, uncompensated Cd vacancies (VCd-) were identified as a dominant trap. The VCd- were almost compensated in detectors doped with Al, Ni, and Sn, in addition to co-doping with In. Dominant traps related to the dopant were found at Ev + 0.36 eV and Ev + 1.1 eV, Ec + 76 meV and Ev + 0.61 eV, Ev + 36 meV and Ev + 0.86 eV, Ev + 0.52 eV and Ec + 0.83 eV in CZT:In, CZT:In + Al, CZT:In + Ni, and CZT:In + Sn, respectively. Results indicate that the addition of other dopants with In affects the type, nature, concentration (Nt), and capture cross-section (σ) and hence trapping (tt) and de-trapping (tdt) times. The dopant-induced traps, their corresponding concentrations, and charge capture cross-section play an important role in the performance of radiation detectors, especially for devices that rely solely on electron transport.

  16. Recent emergence of photon upconversion based on triplet energy migration in molecular assemblies.

    PubMed

    Yanai, Nobuhiro; Kimizuka, Nobuo

    2016-04-07

    An emerging field of triplet energy migration-based photon upconversion (TEM-UC) is reviewed. Highly efficient photon upconversion has been realized in a wide range of chromophore assemblies, such as non-solvent liquids, ionic liquids, amorphous solids, gels, supramolecular assemblies, molecular crystals, and metal-organic frameworks (MOFs). The control over their assembly structures allows for unexpected air-stability and maximum upconversion quantum yield at weak solar irradiance that has never been achieved by the conventional molecular diffusion-based mechanism. The introduction of the "self-assembly" concept offers a new perspective in photon upconversion research and triplet exciton science, which show promise for numerous applications ranging from solar energy conversion to chemical biology.

  17. Energy migration and energy transfer processes in RE3+ doped nanocrystalline yttrium oxide

    NASA Astrophysics Data System (ADS)

    Kutsenko, A. B.; Heber, J.; Kapphan, S. E.; Demirbilek, R.; Zakharchenya, R. I.

    2005-01-01

    We studied the dynamics of energy transfer processes involving lanthanide ions in the nanocrystalline matrix of Y2O3. A set of Yb3+ and Er3+ co-doped Y2O3 powder samples consisting of crystalline particles of nanometer size in a range of 15-90 nm with low size dispersion were prepared by multistage sol-gel technology (J. Sol-Gel Sci. Technol. 21, 135 (2001). [1]). The energy transfer phenomena were studied by means of time-resolved spectroscopy, which allows to measure fluorescence response selectively for donors (Yb3+) and acceptor (Er3+) ions after flash optical excitation. The experimental results can be fitted well by the diffusion-limited energy transfer model.

  18. O₂migration rates in [NiFe] hydrogenases. A joint approach combining free-energy calculations and kinetic modeling.

    PubMed

    Topin, Jérémie; Diharce, Julien; Fiorucci, Sébastien; Antonczak, Serge; Golebiowski, Jérôme

    2014-01-23

    Hydrogenases are promising candidates for the catalytic production of green energy by means of biological ways. The major impediment to such a production is rooted in their inhibition under aerobic conditions. In this work, we model dioxygen migration rates in mutants of a hydrogenase of Desulfovibrio fructusovorans. The approach relies on the calculation of the whole potential of mean force for O2 migration within the wild-type as well as in V74M, V74F, and V74Q mutant channels. The three free-energy barriers along the entire migration pathway are converted into chemical rates through modeling based on Transition State Theory. The use of such a model recovers the trend of O2 migration rates among the series.

  19. First principles studies on the impact of point defects on the phase stability of (Al{sub x}Cr{sub 1−x}){sub 2}O{sub 3} solid solutions

    SciTech Connect

    Koller, C. M.; Koutná, N.; Ramm, J.; Kolozsvári, S.; Paulitsch, J.; Mayrhofer, P. H.; Holec, D.

    2016-02-15

    Density Functional Theory applying the generalised gradient approximation is used to study the phase stability of (Al{sub x}Cr{sub 1−x}){sub 2}O{sub 3} solid solutions in the context of physical vapour deposition (PVD). Our results show that the energy of formation for the hexagonal α phase is lower than for the metastable cubic γ and B1-like phases–independent of the Al content x. Even though this suggests higher stability of the α phase, its synthesis by physical vapour deposition is difficult for temperatures below 800 °C. Aluminium oxide and Al-rich oxides typically exhibit a multi-phased, cubic-dominated structure. Using a model system of (Al{sub 0.69}Cr{sub 0.31}){sub 2}O{sub 3} which experimentally yields larger fractions of the desired hexagonal α phase, we show that point defects strongly influence the energetic relationships. Since defects and in particular point defects, are unavoidably present in PVD coatings, they are important factors and can strongly influence the stability regions. We explicitly show that defects with low formation energies (e.g. metal Frenkel pairs) are strongly preferred in the cubic phases, hence a reasonable factor contributing to the observed thermodynamically anomalous phase composition.

  20. Meta-ecosystems and biological energy transport from ocean to coast: the ecological importance of herring migration.

    PubMed

    Varpe, Oystein; Fiksen, Oyvind; Slotte, Aril

    2005-12-01

    Ecosystems are not closed, but receive resource subsidies from other ecosystems. Energy, material and organisms are moved between systems by physical vectors, but migrating animals also transport resources between systems. We report on large scale energy transport from ocean to coast by a migrating fish population, the Norwegian spring-spawning (NSS) herring Clupea harengus. We observe a rapid body mass increase during parts of the annual, oceanic feeding migration and we use a bioenergetics model to quantify energy consumption. The model predicts strong seasonal variation in food consumption with a marked peak in late May to July. The copepod Calanus finmarchicus is the most important prey and 23 x 10(6) tones (wet weight) of C. finmarchicus is consumed annually. The annual consumption-biomass ratio is 5.2. During the feeding migration 17% of consumed energy is converted to body mass. The biomass transported to the coast and left as reproductive output is estimated from gonad weight and is about 1.3 x 10(6) tones for the current population. This transport is to our knowledge the world's largest flux of energy caused by a single population. We demonstrate marked temporal variation in transport during the last century and discuss the effects of NSS herring in the ocean, as a major consumer, and at the coast, where eggs and larvae are important for coastal predators. In particular, we suggest that the rapid decline of lobster Homarus gammarus landings in Western Norway during the 1960s was related to the collapse of NSS herring. We also discuss spatial variation in energy transport caused by changed migration patterns. Both climate and fisheries probably triggered historical changes in the migration patterns of NSS herring. New migration routes emerge at the level of individuals, which in turn determines where resources are gathered and delivered, and therefore, how meta-ecosystems function.

  1. The effect of irradiation-induced point defects on energetics and kinetics of hydrogen in 3C-SiC in a fusion environment

    NASA Astrophysics Data System (ADS)

    Sun, Jingjing; You, Yu-Wei; Hou, Jie; Li, Xiangyan; Li, B. S.; Liu, C. S.; Wang, Z. G.

    2017-06-01

    3C-SiC is a promising candidate for structural material of nuclear fusion reactors, and H, T, and D irradiation often causes undesired volume swelling, bubble formation, and degradation of the mechanical properties of the material. However, the underlying mechanisms of these processes are still not well understood. We thereby carried out systematical first-principles calculations to investigate the interaction of H with irradiation-induced point defects in 3C-SiC. Our results show that both self-interstitial atoms and vacancies can act as trap sites for H, which can effectively influence the retention of H and its isotopes in 3C-SiC. Self-interstitial C and Si atoms can trap up to six and five H atoms, respectively. A C vacancy can trap up to eight H atoms with two H2 molecules formed, while a Si vacancy can trap only four H atoms with no H2 molecule formation. The accumulation of H atoms in vacancy forming vacancy-hydrogen clusters may act as the nucleation site for bubbles or blisters in 3C-SiC. The accumulation of H in a vacancy can result in the instability of atoms around the vacancy, which may result in the growth of vacancy-hydrogen clusters to blisters or bubbles. Both Si and C vacancies can significantly slow down the diffusion of H, and energy barriers of H diffusion from the Si and C vacancies reach respectively up to 3.40 and 2.13 eV, which are much higher than that in bulk. These results explain why the calculated diffusion activation energy of H in perfect 3C-SiC is much smaller than experimental values. Our results are helpful for understanding the micro-mechanism of H retention and bubble formation experimentally observed in 3C-SiC.

  2. Direct quantification of energy intake in an apex marine predator suggests physiology is a key driver of migrations.

    PubMed

    Whitlock, Rebecca E; Hazen, Elliott L; Walli, Andreas; Farwell, Charles; Bograd, Steven J; Foley, David G; Castleton, Michael; Block, Barbara A

    2015-09-01

    Pacific bluefin tuna (Thunnus orientalis) are highly migratory apex marine predators that inhabit a broad thermal niche. The energy needed for migration must be garnered by foraging, but measuring energy intake in the marine environment is challenging. We quantified the energy intake of Pacific bluefin tuna in the California Current using a laboratory-validated model, the first such measurement in a wild marine predator. Mean daily energy intake was highest off the coast of Baja California, Mexico in summer (mean ± SD, 1034 ± 669 kcal), followed by autumn when Pacific bluefin achieve their northernmost range in waters off northern California (944 ± 579 kcal). Movements were not always consistent with maximizing energy intake: the Pacific bluefin move out of energy rich waters both in late summer and winter, coincident with rising and falling water temperatures, respectively. We hypothesize that temperature-related physiological constraints drive migration and that Pacific bluefin tuna optimize energy intake within a range of optimal aerobic performance.

  3. Effects of dynamic disorder on exciton migration: Quantum diffusion, coherences, and energy transfer

    NASA Astrophysics Data System (ADS)

    Dutta, Rajesh; Bagchi, Biman

    2016-10-01

    We study excitation transfer and migration in a one-dimensional lattice characterized by dynamic disorder. The diagonal and off-diagonal energy disorders arise from the coupling of system and bath. We consider both same bath (when baths are spatially correlated) and independent bath (when baths are completely uncorrelated) limits. In the latter case, all diagonal and off-diagonal bath coupling elements fluctuate independently of each other and the dynamics is complicated. We obtain time dependent population distribution by solving Kubo's quantum stochastic Liouville equation. In the Markovian limit, both energy transfer dynamics and mean square displacement of the exciton behave the similar way in same and independent bath cases. However, these two baths can give rise to a markedly different behavior in the non-Markovian limit. We note that previously only the same bath case has been studied in the non-Markovian limit. The other main results of our study include the following. (i) For an average, non-zero off-diagonal coupling value J, exciton migration remains coherent in same bath case even at long times while it becomes incoherent in independent bath case in the Markovian limit. (ii) Coherent transfer is manifested in an oscillatory behavior of the energy transfer dynamics accompanied by faster-than diffusive spread of the exciton from the original position. (iii) Agreement with available analytical expression of mean squared displacement is good in Markovian limit for independent bath (off-diagonal fluctuation) case but only qualitative in non-Markovian limit for which no complete analytical solution is available. (iv) We observe transition from coherent to incoherent transport in independent bath (diagonal fluctuation) case when the bath is made progressively more Markovian. We present an analytical study that shows coherence to propagate through excited bath states. (v) The correlation time of the bath plays a unique role in dictating the diffusive spread

  4. Effects of dynamic disorder on exciton migration: Quantum diffusion, coherences, and energy transfer.

    PubMed

    Dutta, Rajesh; Bagchi, Biman

    2016-10-28

    We study excitation transfer and migration in a one-dimensional lattice characterized by dynamic disorder. The diagonal and off-diagonal energy disorders arise from the coupling of system and bath. We consider both same bath (when baths are spatially correlated) and independent bath (when baths are completely uncorrelated) limits. In the latter case, all diagonal and off-diagonal bath coupling elements fluctuate independently of each other and the dynamics is complicated. We obtain time dependent population distribution by solving Kubo's quantum stochastic Liouville equation. In the Markovian limit, both energy transfer dynamics and mean square displacement of the exciton behave the similar way in same and independent bath cases. However, these two baths can give rise to a markedly different behavior in the non-Markovian limit. We note that previously only the same bath case has been studied in the non-Markovian limit. The other main results of our study include the following. (i) For an average, non-zero off-diagonal coupling value J, exciton migration remains coherent in same bath case even at long times while it becomes incoherent in independent bath case in the Markovian limit. (ii) Coherent transfer is manifested in an oscillatory behavior of the energy transfer dynamics accompanied by faster-than diffusive spread of the exciton from the original position. (iii) Agreement with available analytical expression of mean squared displacement is good in Markovian limit for independent bath (off-diagonal fluctuation) case but only qualitative in non-Markovian limit for which no complete analytical solution is available. (iv) We observe transition from coherent to incoherent transport in independent bath (diagonal fluctuation) case when the bath is made progressively more Markovian. We present an analytical study that shows coherence to propagate through excited bath states. (v) The correlation time of the bath plays a unique role in dictating the diffusive spread

  5. The interaction of point defects with line dislocations in HVEM (high voltage electron microscope) irradiated Fe-Ni-Cr alloys

    SciTech Connect

    King, S.L.; Jenkins, M.L. . Dept. of Materials); Kirk, M.A. ); English, C.A. . Materials Development Div.)

    1990-05-01

    This paper presents results of a study of the interaction of point defects produced by high voltage electron microscope (HVEM) irradiation with pre-existing dislocations in austenitic Fe-15% 25%Ni-17%Cr alloys, aimed at the determination of the mechanisms of climb of dissociated dislocations. Dislocations were initially characterized at sub-threshold voltages (here 200kV) using the weak-beam technique. These dislocations were then irradiated with 1MeV electrons in the Argonne HVEM before being returned to a lower voltage microscope for post-irradiation characterization. Interstitial climb was seen only at particularly favorable sites, such as pre-existing jogs, whilst vacancies clustered near dislocations, forming stacking fault tetrahedra (SFT). Partial separations were also observed to have decreased after irradiation. The post-irradiation configuration was found to depend strongly on both dislocation character and pre-irradiation dislocation configuration. These results, and their relevance to the void swelling problem, are discussed. 52 refs., 8 figs.

  6. Carbon, oxygen and their interaction with intrinsic point defects in solar silicon ribbon material: A speculative approach

    NASA Technical Reports Server (NTRS)

    Goesele, U.; Ast, D. G.

    1983-01-01

    Some background information on intrinsic point defects is provided and on carbon and oxygen in silicon in so far as it may be relevant for the efficiency of solar cells fabricated from EFG ribbon material. The co-precipitation of carbon and oxygen and especially of carbon and silicon self interstitials are discussed. A simple model for the electrical activity of carbon-self-interstitial agglomerates is presented. The self-interstitial content of these agglomerates is assumed to determine their electrical activity and that both compressive stresses (high self-interstitial content) and tensile stresses (low self-interstitial content) give rise to electrical activity of the agglomerates. The self-interstitial content of these carbon-related agglomerates may be reduced by an appropriate high temperature treatment and enhanced by a supersaturation of self-interstitials generated during formation of the p-n junction of solar cells. Oxygen present in supersaturation in carbon-rich silicon may be induced to form SiO, precipitates by self-interstitials generated during phosphorus diffusion. It is proposed that the SiO2-Si interface of the precipates gives rise to a continuum of donor stables and that these interface states are responsible for at least part of the light inhancement effects observed in oxygen containing EFG silicon after phosphorus diffusion.

  7. Identifying and quantifying point defects in semiconductors using x-ray-absorption spectroscopy: Si-doped GaAs

    SciTech Connect

    Schuppler, S.; Adler, D.L.; Pfeiffer, L.N.; West, K.W.; Chaban, E.E.; Citrin, P.H.

    1995-04-15

    Both the type and concentration of point defects responsible for the observed poor electrical activity of highly Si-doped GaAs have been determined using near-edge and extended x-ray-absorption fine structure (NEXAFS and EXAFS). The measurements were made possible using a combination of synchrotron beamline features, fluorescence detection, and GaAs(311){ital A} samples. Because Si can occupy both {ital n}-type Ga and {ital p}-type As sites, the electrical deactivation has generally been attributed to acceptor-Si atoms trapping free-electron carriers. However, the present NEXAFS data directly measure upper limts on the concentration of Si atoms occupying such {ital p}-type As sites, showing that only about half of the observed electrical inactivity is due to this autocompensation mechanism. Identification of the dominant defects responsible for the additionally missing carriers is provided by the EXAFS data, which reveal a comparatively large number of neutral Si{sub Ga}-Si{sub As} dimers and small Si{sub {ital n}} clusters. Implications of these findings and a comparison with local vibrational mode spectroscopy and scanning tunneling microscopy methods are discussed.

  8. The influence of sodium on the point defect characteristics in off stoichiometric CuInSe2

    NASA Astrophysics Data System (ADS)

    Stephan, Christiane; Greiner, Dieter; Schorr, Susan; Kaufmann, Christian A.

    2016-11-01

    The device performance of polycrystalline chalcogenide thin film solar cells is strongly influenced by different kinds of defects within the material. The presence of sodium or other alkali metals like potassium during the deposition process is well known to influence the electronic properties of the solar cell and thus to improve the efficiency of the final device. Structural analysis of neutron powder diffraction data collected at low temperatures and subsequent profile analysis by the LeBail and Rietveld method demonstrates the impact of sodium on the point defect characteristics in off stoichiometric CuInSe2. The analyzed materials are powder and thin film solar absorber material with addition of NaF and free of sodium. It is illustrated, the so called "sodium effect" cannot be reduced to one single origin. A range of effects, the reduction of InCu donors with a followed increase of VCu acceptors is possible. The main effect is an increased ordered character of the chalcopyrite crystal structure at off stoichiometric composition, when containing sodium.

  9. Nature of point defects on SiO2/Mo(112) thin films and their interaction with Au atoms.

    PubMed

    Martinez, Umberto; Giordano, Livia; Pacchioni, Gianfranco

    2006-08-31

    We have studied by means of periodic DFT calculations the structure and properties of point defects at the surface of ultrathin silica films epitaxially grown on Mo(112) and their interaction with adsorbed Au atoms. For comparison, the same defects have been generated on an unsupported silica film with the same structure. Four defects have been considered: nonbridging oxygen (NBO, [triple bond]Si-O(*)), Si dangling bond (E' center, [triple bond]Si(*)), oxygen vacancy (V(O), [triple bond]Si-Si[triple bond]), and peroxo group ([triple bond]Si-O-O-Si[triple bond]), but only the NBO and the V(O) centers are likely to form on the SiO(2)/Mo(112) films under normal experimental conditions. The [triple bond]Si-O(*) center captures one electron from Mo forming a silanolate group, [triple bond]Si-O(-), sign of a direct interaction with the metal substrate. Apart from the peroxo group, which is unreactive, the other defects bind strongly the Au atom forming stable surface complexes, but their behavior may differ from that of the same centers generated on an unsupported silica film. This is true in particular for the two most likely defects considered, the nonbridging oxygen, [triple bond]Si-O(*), and the oxygen vacancy, [triple bond]Si-Si[triple bond].

  10. Line and Point Defects in MoSe2 Bilayer Studied by Scanning Tunneling Microscopy and Spectroscopy.

    PubMed

    Liu, Hongjun; Zheng, Hao; Yang, Fang; Jiao, Lu; Chen, Jinglei; Ho, Wingkin; Gao, Chunlei; Jia, Jinfeng; Xie, Maohai

    2015-06-23

    Bilayer (BL) MoSe2 films grown by molecular-beam epitaxy (MBE) are studied by scanning tunneling microscopy and spectroscopy (STM/S). Similar to monolayer (ML) films, networks of inversion domain boundary (DB) defects are observed both in the top and bottom layers of BL MoSe2, and often they are seen spatially correlated such that one is on top of the other. There are also isolated ones in the bottom layer without companion in the top-layer and are detected by STM/S through quantum tunneling of the defect states through the barrier of the MoSe2 ML. Comparing the DB states in BL MoSe2 with that of ML film reveals some common features as well as differences. Quantum confinement of the defect states is indicated. Point defects in BL MoSe2 are also observed by STM/S, where ionization of the donor defect by the tip-induced electric field is evidenced. These results are of great fundamental interests as well as practical relevance of devices made of MoSe2 ultrathin layers.

  11. Detection of one-dimensional migration of single self-interstitial atoms in tungsten using high-voltage electron microscopy

    NASA Astrophysics Data System (ADS)

    Amino, T.; Arakawa, K.; Mori, H.

    2016-05-01

    The dynamic behaviour of atomic-size disarrangements of atoms—point defects (self-interstitial atoms (SIAs) and vacancies)—often governs the macroscopic properties of crystalline materials. However, the dynamics of SIAs have not been fully uncovered because of their rapid migration. Using a combination of high-voltage transmission electron microscopy and exhaustive kinetic Monte Carlo simulations, we determine the dynamics of the rapidly migrating SIAs from the formation process of the nanoscale SIA clusters in tungsten as a typical body-centred cubic (BCC) structure metal under the constant-rate production of both types of point defects with high-energy electron irradiation, which must reflect the dynamics of individual SIAs. We reveal that the migration dimension of SIAs is not three-dimensional (3D) but one-dimensional (1D). This result overturns the long-standing and well-accepted view of SIAs in BCC metals and supports recent results obtained by ab-initio simulations. The SIA dynamics clarified here will be one of the key factors to accurately predict the lifetimes of nuclear fission and fusion materials.

  12. Detection of one-dimensional migration of single self-interstitial atoms in tungsten using high-voltage electron microscopy.

    PubMed

    Amino, T; Arakawa, K; Mori, H

    2016-05-17

    The dynamic behaviour of atomic-size disarrangements of atoms-point defects (self-interstitial atoms (SIAs) and vacancies)-often governs the macroscopic properties of crystalline materials. However, the dynamics of SIAs have not been fully uncovered because of their rapid migration. Using a combination of high-voltage transmission electron microscopy and exhaustive kinetic Monte Carlo simulations, we determine the dynamics of the rapidly migrating SIAs from the formation process of the nanoscale SIA clusters in tungsten as a typical body-centred cubic (BCC) structure metal under the constant-rate production of both types of point defects with high-energy electron irradiation, which must reflect the dynamics of individual SIAs. We reveal that the migration dimension of SIAs is not three-dimensional (3D) but one-dimensional (1D). This result overturns the long-standing and well-accepted view of SIAs in BCC metals and supports recent results obtained by ab-initio simulations. The SIA dynamics clarified here will be one of the key factors to accurately predict the lifetimes of nuclear fission and fusion materials.

  13. Detection of one-dimensional migration of single self-interstitial atoms in tungsten using high-voltage electron microscopy

    PubMed Central

    Amino, T.; Arakawa, K.; Mori, H.

    2016-01-01

    The dynamic behaviour of atomic-size disarrangements of atoms—point defects (self-interstitial atoms (SIAs) and vacancies)—often governs the macroscopic properties of crystalline materials. However, the dynamics of SIAs have not been fully uncovered because of their rapid migration. Using a combination of high-voltage transmission electron microscopy and exhaustive kinetic Monte Carlo simulations, we determine the dynamics of the rapidly migrating SIAs from the formation process of the nanoscale SIA clusters in tungsten as a typical body-centred cubic (BCC) structure metal under the constant-rate production of both types of point defects with high-energy electron irradiation, which must reflect the dynamics of individual SIAs. We reveal that the migration dimension of SIAs is not three-dimensional (3D) but one-dimensional (1D). This result overturns the long-standing and well-accepted view of SIAs in BCC metals and supports recent results obtained by ab-initio simulations. The SIA dynamics clarified here will be one of the key factors to accurately predict the lifetimes of nuclear fission and fusion materials. PMID:27185352

  14. Migration of antimony from PET bottles into beverages: determination of the activation energy of diffusion and migration modelling compared with literature data.

    PubMed

    Welle, F; Franz, R

    2011-01-01

    Plastics bottles made from polyethylene terephthalate (PET) are increasingly used for soft drinks, mineral water, juices and beer. In this study a literature review is presented concerning antimony levels found both in PET materials as well as in foods and food simulants. On the other hand, 67 PET samples from the European bottle market were investigated for their residual antimony concentrations. A mean value of 224 ± 32 mg kg(-1) was found, the median was 220 mg kg(-1). Diffusion coefficients for antimony in PET bottle materials were experimentally determined at different temperature between 105 and 150°C. From these data, the activation energy of diffusion for antimony species from the PET bottle wall into beverages and food simulants was calculated. The obtained value of 189 kJ mol(-1) was found to be in good agreement with published data on PET microwave trays (184 kJ mol(-1)). Based on these results, the migration of antimony into beverages was predicted by mathematical migration modelling for different surface/volume ratios and antimony bottle wall concentrations. The results were compared with literature data as well as international legal limits and guidelines values for drinking water and the migration limit set from food packaging legislation. It was concluded that antimony levels in beverages due to migration from PET bottles manufactured according to the state of the art can never reach or exceed the European-specific migration limit of 40 microg kg(-1). Maximum migration levels caused by room-temperature storage even after 3 years will never be essentially higher than 2.5 microg kg(-1) and in any case will be below the European limit of 5 microg kg(-1) for drinking water. The results of this study confirm that the exposure of the consumer by antimony migration from PET bottles into beverages and even into edible oils reaches approximately 1% of the current tolerable daily intake (TDI) established by World Health Organisation (WHO). Having

  15. Fundamental Studies of Charge Migration and Delocalization Relevant to Solar Energy Conversion

    SciTech Connect

    Michael J. Therien

    2012-06-01

    This program aimed to understand the molecular-level principles by which complex chemical systems carry out photochemical charge separation, transport, and storage, and how these insights could impact the design of practical solar energy conversion and storage devices. Towards these goals, this program focused on: (1) carrying out fundamental mechanistic and transient dynamical studies of proton-coupled electron-transfer (PCET) reactions; (2) characterizing and interrogating via electron paramagnetic resonance (EPR) spectroscopic methods novel conjugated materials that feature large charge delocalization lengths; and (3) exploring excitation delocalization and migration, as well as polaron transport properties of meso-scale assemblies that are capable of segregating light-harvesting antennae, nanoscale wire-like conduction elements, and distinct oxidizing and reducing environments.

  16. Formation, migration, and clustering energies of interstitial He in α-quartz and β-cristobalite

    NASA Astrophysics Data System (ADS)

    Lin, Kan-Ju; Ding, Hepeng; Demkowicz, Michael J.

    2016-10-01

    Precipitation of implanted helium (He) is detrimental to many nuclear materials. A solid in which implanted He does not precipitate, but rather remains in solution and diffuses readily is potentially of interest for applications requiring resistance to He-induced damage. We use density functional theory (DFT) calculations to examine He interstitial formation, migration, and clustering energies in two SiO2 polymorphs: α-quartz and β-cristobalite. Our findings show greater He solubility and mobility in the latter than in the former. This difference appears to be due primarily to the unlike atomic-level structures of α-quartz and β-cristobalite, rather than their differing densities. Our findings also suggest that He is unlikely to cluster in either material. The behavior of He in α-quartz and β-cristobalite, and similar forms of silica make them promising materials for further investigation for potential use in applications requiring resistance to He-induced damage.

  17. Dissipation Rate of Turbulent Kinetic Energy in Diel Vertical Migrations: Comparison of ANSYS Fluent Model to Measurements

    NASA Astrophysics Data System (ADS)

    Dean, Cayla; Soloviev, Alexander; Hirons, Amy; Frank, Tamara; Wood, Jon

    2015-04-01

    Recent studies suggest that diel vertical migrations of zooplankton may have an impact on ocean mixing, though details are not completely clear. A strong sound scattering layer of zooplankton undergoing diel vertical migrations was observed in Saanich Inlet, British Colombia, Canada by Kunze et al. (2006). In this study, a shipboard 200-kHz echosounder was used to track vertical motion of the sound scattering layer, and microstructure profiles were collected to observe turbulence. An increase of dissipation rate of turbulent kinetic energy by four to five orders of magnitude was measured during diel vertical migrations of zooplankton in one case (but not observed during other cases). A strong sound scattering layer undergoing diel vertical migration was also observed in the Straits of Florida via a bottom mounted acoustic Doppler current profiler at 244 m isobath. A 3-D non-hydrostatic computational fluid dynamics model with Lagrangian particle injections (a proxy for migrating zooplankton) via a discrete phase model was used to simulate the effect of diel vertical migrations on the turbulence for both Saanich Inlet and the Straits of Florida. The model was initialized with idealized (but based on observation) density and velocity profiles. Particles, with buoyancy adjusted to serve as a proxy for vertically swimming zooplankton, were injected to simulate diel vertical migration cycles. Results of models run with extreme concentrations of particles showed an increase in dissipation rate of turbulent kinetic energy of approximately five orders of magnitude over background turbulence during migration of particles in both Saanich Inlet and the Straits of Florida cases (though direct relation of the turbulence produced by buoyant particles and swimming organisms isn't straightforward). This increase was quantitatively consistent, with turbulence measurements by Kunze et al. (2006). When 10 times fewer particles were injected into the model, the effect on dissipation

  18. Energy Expenditure and Metabolic Changes of Free-Flying Migrating Northern Bald Ibis

    PubMed Central

    Bairlein, Franz; Fritz, Johannes; Scope, Alexandra; Schwendenwein, Ilse; Stanclova, Gabriela; van Dijk, Gertjan; Meijer, Harro A. J.; Verhulst, Simon

    2015-01-01

    Many migrating birds undertake extraordinary long flights. How birds are able to perform such endurance flights of over 100-hour durations is still poorly understood. We examined energy expenditure and physiological changes in Northern Bald Ibis Geronticus eremite during natural flights using birds trained to follow an ultra-light aircraft. Because these birds were tame, with foster parents, we were able to bleed them immediately prior to and after each flight. Flight duration was experimentally designed ranging between one and almost four hours continuous flights. Energy expenditure during flight was estimated using doubly-labelled-water while physiological properties were assessed through blood chemistry including plasma metabolites, enzymes, electrolytes, blood gases, and reactive oxygen compounds. Instantaneous energy expenditure decreased with flight duration, and the birds appeared to balance aerobic and anaerobic metabolism, using fat, carbohydrate and protein as fuel. This made flight both economic and tolerable. The observed effects resemble classical exercise adaptations that can limit duration of exercise while reducing energetic output. There were also in-flight benefits that enable power output variation from cruising to manoeuvring. These adaptations share characteristics with physiological processes that have facilitated other athletic feats in nature and might enable the extraordinary long flights of migratory birds as well. PMID:26376193

  19. Energy Expenditure and Metabolic Changes of Free-Flying Migrating Northern Bald Ibis.

    PubMed

    Bairlein, Franz; Fritz, Johannes; Scope, Alexandra; Schwendenwein, Ilse; Stanclova, Gabriela; van Dijk, Gertjan; Meijer, Harro A J; Verhulst, Simon; Dittami, John

    2015-01-01

    Many migrating birds undertake extraordinary long flights. How birds are able to perform such endurance flights of over 100-hour durations is still poorly understood. We examined energy expenditure and physiological changes in Northern Bald Ibis Geronticus eremite during natural flights using birds trained to follow an ultra-light aircraft. Because these birds were tame, with foster parents, we were able to bleed them immediately prior to and after each flight. Flight duration was experimentally designed ranging between one and almost four hours continuous flights. Energy expenditure during flight was estimated using doubly-labelled-water while physiological properties were assessed through blood chemistry including plasma metabolites, enzymes, electrolytes, blood gases, and reactive oxygen compounds. Instantaneous energy expenditure decreased with flight duration, and the birds appeared to balance aerobic and anaerobic metabolism, using fat, carbohydrate and protein as fuel. This made flight both economic and tolerable. The observed effects resemble classical exercise adaptations that can limit duration of exercise while reducing energetic output. There were also in-flight benefits that enable power output variation from cruising to manoeuvring. These adaptations share characteristics with physiological processes that have facilitated other athletic feats in nature and might enable the extraordinary long flights of migratory birds as well.

  20. The Development and Evaluation of Point Defect Models for the Growth of Passive Films on Single Crystal, Polycrystalline, and Amorphous Metal Surfaces.

    DTIC Science & Technology

    1985-04-30

    state, as was done in the original treatment (1). Consequently, the movement of point defects is described exactly by Ficks’ second law ( Nernst - Planck ...these species within the passive film is described by the Nernst - Planck equation. iv) The interfaces Peist under non-equilibrium conditions. v) The...for each species coupled to the Poisson - Boltzmann equation. 62

  1. EFFECT OF LASER LIGHT ON LASER PLASMAS: Explosive breeding of point defects as a mechanism for multipulse damage to absorbing media

    NASA Astrophysics Data System (ADS)

    Volodin, B. L.; Emel'yanov, Vladimir I.; Shlykov, Yu G.

    1993-01-01

    A mechanism based on the concept of an explosive breeding of point defects is outlined for the multipulse damage to semiconductors by short laser pulses. Analytic expressions are derived for the critical temperature, the critical intensity, and the intensity dependence of the critical number of pulses. The theoretical results agree well with experimental data.

  2. Atomistic Study of Intrinsic Defect Migration in 3C-SiC

    SciTech Connect

    Gao, Fei; Weber, William J.; Posselt, Matthias; Belko, V

    2004-06-25

    Atomic-scale computer simulations, both molecular dynamics (MD) and the nudged-elastic band method, have been applied to investigate long-range migration of point defects in 3C-SiC over the temperature range from 0.36 to 0.95 Tm (melting temperature). A wide set of diffusion characteristics has been obtained, including the self-diffusion coefficient, activation energy and defect correlation factor. Stable C split interstitials can migrate via the first or second neighbor sites, but the relative probability for the later mechanism is very low. Si interstitials migrate directly from one tetrahedral position to another neighboring equivalent position by a kick-in/kick-out process via a split interstitial configuration. Both C and Si vacancies jump to one of their equivalent sites through a direct migration mechanism. The migration energies obtained for C and Si interstitials are consistent with those obtained experimentally for the recovery processes in irradiated SiC. Also, energy barriers for C interstitial and vacancy diffusion are in reasonable agreement with ab initio data.

  3. Effects of intrinsic and extrinsic point defects on epitaxial single crystal copper-indium(1-x)-gallium(x)-diselenide

    NASA Astrophysics Data System (ADS)

    Schroeder, David James

    From the results presented here a number of conclusions regarding the effects of point defects on the properties of epitaxial single crystal CuInsb{1-x}Gasb{x}Sesb2 (CIGS) may be drawn. These conclusions may be divided into three categories: the effects of point defects on Ga diffusion and diffusivity, the influence of impurities and alloying elements on doping and mobility, and the effects of impurities on minority carrier recombination kinetics. The diffusivity of Ga into CIGS during growth was found to be strongly dependent of the Cu/In ratio of the growing layer. Diffusivity ranged from a minimum of 2.7×10sp{-13}\\ cmsp2/s at Cu/In = 0.94 to 5 × 10sp{-11} cmsp2/s at Cu/In = 1.41 and 7×10sp{-12} cmsp2/s at Cu/In = 0.43. The diffusion occurred by a vacancy mechanism with Ga, apparently, diffusing through either Cu or In vacancies. The sharp change in diffusivity with changing Cu/In ratio helps to explain the difficulty in maintaining a desired Ga profile in polycrystalline CIGS device absorber layers. Increasing Ga content was found to increase both acceptor and donor density. The decrease in Jsbsc found in Ga-containing polycrystalline devices, is likely caused by a large increase in acceptor density, which may cause less inversion of the surface of the p-type CIGS making the junction more sensitive to surface states. The effect of adding Na by diffusion from either NaOH or Nasp2Se was to reduce the donor density. These results help to explain results in polycrystalline CIGS devices where Na increased hole concentrations, Vsboc, and device efficiency. Unlike Ga and Na, Cr and Se were not found to have any strong effect when added in concentrations ≤10sp{19} cmsp{-3} using ion implantation. The lack of an effect of Se on doping conclusively determines that Na has an effect beyond simply introducing either O or Se into the bulk of the CIGS. While both implanted Se and Cr created large numbers of donors and acceptors before being annealed, both caused a

  4. Intrinsic point defect behavior in silicon crystals during growth from the melt: A model derived from experimental results

    NASA Astrophysics Data System (ADS)

    Abe, Takao; Takahashi, Toru

    2011-11-01

    During the growth of float-zoning (FZ) and Czochralski (CZ) Si crystals, the temperature distributions from the growth interface were measured using a two-color infrared thermometer for the FZ crystal surfaces and three thermocouples within the CZ bulk crystals. The results showed that the thermal gradient is a decreasing function of the growth rate, which forms the basis of this work. In a comparison of the shape variations in the growth interfaces observed in both FZ and CZ crystals of three different diameters, all of the results were in agreement with the above premise. In consideration of Stefan's condition the premise above is discussed. One of the most important observations is that the region of increasing thermal gradient extends not only to the region grown before but also to the region afterward by stopping the pulling in FZ crystals or lowering the growth rate in CZ crystals. This phenomenon is termed the “BA (before and after) effect”. The growing CZ crystals are detached from the melt and rapidly cooled so that the point defects are frozen. Using the anomalous oxygen precipitation (AOP) phenomenon obtained by the above detaching, which demonstrates the existence of vacancies in the crystal, we found that the growth interface is always filled with vacancies. By increasing the thermal gradient, which can be controlled by lowering the growth rate, the vacancy (AOP) region is reduced, due to the generation of a silicon interstitial-rich region. The ratio of vacancies from the growth interface and silicon interstitials generated by the thermal gradient ultimately determines the nature of the bulk silicon crystal grown from the melt, i.e., with voids, defect-free or with dislocation loops.

  5. Electron Paramagnetic Resonance and Electron-Nuclear Double Resonance Characterization of Point Defects in Titanium dioxide Crystals

    NASA Astrophysics Data System (ADS)

    Brant, Adam

    Electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) are used to characterize several point defects in titanium dioxide (TiO2) single crystals in the rutile phase. A defect reported in 1961 by P. F. Chester called the “A Center” is assigned to a neutral hydrogen donor. Many researchers believe that the model for this S = 1/2 defect is an interstitial titanium ion (Ti3+) and that Ti3+ interstitials are the most dominant shallow donor in TiO 2. I show that the model for the A center is a neutral hydrogen donor and suggest that the Ti3+ interstitial model is not the most prevalent shallow donor defect in TiO2. Substitutional Cu2+ defects that are unintentionally introduced to TiO2 (rutile) during growth are characterized and assigned to a Cu2+ ion with an adjacent oxygen vacancy. Exact matrix diagonalization is used here to compute accurate values for the nuclear quadrupole parameter. The reduced intensity of the Cu2+ EPR signal when the sample is illuminated with 442 nm laser light as well as the appearance of photoinduced EPR signals due to singly and doubly ionized oxygen vacancies provide evidence that the Cu2+ defect has an adjacent oxygen vacancy. Interstitial lithium ions (Li+) adjacent to Ti 3+ ions and substitutional Fe3+ defects (Fe 3+ - Li+) are also characterized. These defects were introduced to the rutile crystal by heating at 450 °C in LiOH powder for times on the order of several hours. Principal values and principal axis directions of the g matrix are calculated for the interstitial Li+ ion adjacent to a Ti3+ ion and photoinduced effects of the Fe 3+ - Li+ defect are examined.

  6. Inherent point defects at the thermal higher-Miller index (211)Si/SiO{sub 2} interface

    SciTech Connect

    Iacovo, S.; Stesmans, A.

    2014-12-29

    Electron spin resonance (ESR) studies were carried out on the higher-Miller index (211)Si/SiO{sub 2} interface thermally grown in the temperature range T{sub ox} = 400–1066 °C to assess interface quality in terms of inherently incorporated point defects. This reveals the presence predominantly of two species of a P{sub b}-type interface defect (interfacial Si dangling bond), which, based on pertinent ESR parameters, is typified as P{sub b0}{sup (211)} variant, close to the P{sub b0} center observed in standard (100)Si/SiO{sub 2}—known as utmost detrimental interface trap. T{sub ox} ≳ 750 °C is required to minimize the P{sub b0}{sup (211)} defect density (∼4.2 × 10{sup 12 }cm{sup −2}; optimized interface). The data clearly reflect the non-elemental nature of the (211)Si face as an average of (100) and (111) surfaces. It is found that in oxidizing (211)Si at T{sub ox} ≳ 750 °C, the optimum Si/SiO{sub 2} interface quality is retained for the two constituent low-index (100) and (111) faces separately, indicating firm anticipating power for higher-index Si/SiO{sub 2} interfaces in general. It implies that, as a whole, the quality of a thermal higher-index Si/SiO{sub 2} interface can never surmount that of the low-index (100)Si/SiO{sub 2} structure.

  7. Energy Migration Upconversion in Ce(III)-Doped Heterogeneous Core-Shell-Shell Nanoparticles.

    PubMed

    Chen, Xian; Jin, Limin; Sun, Tianying; Kong, Wei; Yu, Siu Fung; Wang, Feng

    2017-07-19

    One major challenge in upconversion research is to develop new materials and structures to expand the emission spectrum. Herein, a heterogeneous core-shell-shell nanostructure of NaYbF4 :Gd/Tm@NaGdF4 @CaF2 :Ce is developed to realize efficient photon upconversion in Ce(3+) ions through a Gd-mediated energy migration process. The design takes advantage of CaF2 host that reduces the 4f-5d excitation frequency of Ce(3+) to match the emission line of Gd(3+) . Meanwhile, CaF2 is isostructural with NaGdF4 and can form a continuous crystalline lattice with the core layer. As a result, effective Yb(3+) → Tm(3+) → Gd(3+) → Ce(3+) energy transfer can be established in a single nanoparticle. This effect enables efficient ultraviolet emission of Ce(3+) following near infrared excitation into the core layer. The Ce(3+) upconversion emission achieved in the core-shell-shell nanoparticles features broad bandwidth and long lifetime, which offers exciting opportunities of realizing tunable lasing emissions in the ultraviolet spectral region. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  8. Understanding Historical Human Migration Patterns and Interbreeding (JGI Seventh Annual User Meeting 2012: Genomics of Energy and Environment)

    ScienceCinema

    Willerslev, Eske [University of Copenhagen

    2016-07-12

    Eske Willerslev from the University of Copenhagen on "Understanding Historical Human Migration Patterns and Interbreeding Using the Ancient Genomes of a Palaeo-Eskimo and an Aboriginal Australian" at the 7th Annual Genomics of Energy & Environment Meeting on March 21, 2012 in Walnut Creek, California.

  9. Understanding Historical Human Migration Patterns and Interbreeding (JGI Seventh Annual User Meeting 2012: Genomics of Energy and Environment)

    SciTech Connect

    Willerslev, Eske

    2012-03-21

    Eske Willerslev from the University of Copenhagen on "Understanding Historical Human Migration Patterns and Interbreeding Using the Ancient Genomes of a Palaeo-Eskimo and an Aboriginal Australian" at the 7th Annual Genomics of Energy & Environment Meeting on March 21, 2012 in Walnut Creek, California.

  10. Formation and migration energies of the vacancy in Si calculated using the HSE06 range-separated hybrid functional

    NASA Astrophysics Data System (ADS)

    Śpiewak, Piotr; Kurzydłowski, Krzysztof J.

    2013-11-01

    To overcome deficiencies of conventional density functional theory (DFT) utilizing the standard approximation for the exchange-correlation, the revised Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) has been used for calculating the formation and migration energies of the vacancy in Si. It is demonstrated that the hybrid approach gives a much more accurate electronic description of the bulk and the vacancy. The correct description of the band gap and the donor transition levels obtained with the HSE06 functional builds confidence in predictions of the vacancy acceptor states. The calculated migration energies of the vacancy with different charge states agree well with low-temperature annealing measurements and, together with formation energies, provide an excellent estimate of the activation energy of vacancy-mediated self-diffusion in silicon.

  11. Computer simulation of ultrafast processes of energy migration between C-phycocyanin chromophores of the blue-green algae Agmenellum quadruplicatum

    NASA Astrophysics Data System (ADS)

    Demidov, Andrey A.; Borisov, A. Y.

    1993-06-01

    Our work is devoted to the investigation of some problems of energy migration among C- phycocyanin (C-PC) chromophores: (a) determination of energy migration rates between chromophores at various aggregation states of C-PC; (b) determination of the main routes of energy transfer in the rods consisting of 2 - 4 C-PC hexamers; (c) whether the position and orientation of C-PC chromophores are optimal for energy migration; and (d) disclosing of the probability function of statistic of exciton jumping times between chromophores. We developed two approaches, both being based on the statistical analysis of consecutive exciton interchromophore jumps (microscopic level) during its 'life'. The macroscopic parameters are obtained via statistical averaging. The first is the Monte-Carlo method and the second one implies direct calculation of energy migration rates. The latter method has yielded detailed information about the rates of energy migration among chromophores of C-phycocyanin at various aggregation states and conditions of chromophore orientations.

  12. Nonstoichiometry, point defects and magnetic properties in Sr{sub 2}FeMoO{sub 6-{delta}} double perovskites

    SciTech Connect

    Kircheisen, R.; Toepfer, J.

    2012-01-15

    The phase stability, nonstoichiometry and point defect chemistry of polycrystalline Sr{sub 2}FeMoO{sub 6-{delta}} (SFMO) was studied by thermogravimety at 1000, 1100, and 1200 Degree-Sign C. Single-phase SFMO exists between -10.2{<=}log pO{sub 2}{<=}-13.7 at 1200 Degree-Sign C. At lower oxygen partial pressure a mass loss signals reductive decomposition. At higher pO{sub 2} a mass gain indicates oxidative decomposition into SrMoO{sub 4} and SrFeO{sub 3-x}. The nonstoichiometry {delta} at 1000, 1100, and 1200 Degree-Sign C was determined as function of pO{sub 2}. SFMO is almost stoichiometric at the upper phase boundary (e.g. {delta}=0.006 at 1200 Degree-Sign C and log pO{sub 2}=-10.2) and becomes more defective with decreasing oxygen partial pressure (e.g. {delta}=0.085 at 1200 Degree-Sign C and log pO{sub 2}=-13.5). Oxygen vacancies are shown to represent majority defects. From the temperature dependence of the oxygen vacancy concentration the defect formation enthalpy was estimated ({Delta}H{sub OV}=253{+-}8 kJ/mol). Samples of different nonstoichiometry {delta} were prepared by quenching from 1200 Degree-Sign C at various pO{sub 2}. An increase of the unit cell volume with increasing defect concentration {delta} was found. The saturation magnetization is reduced with increasing nonstoichiometry {delta}. This demonstrates that in addition to Fe/Mo site disorder, oxygen nonstoichiometry is another source of reduced magnetization values. - Graphical abstract: Nonstoichiometry {delta} of Sr{sub 2}FeMoO{sub 6-{delta}} as function of oxygen partial pressure at 1000, 1100, and 1200 Degree-Sign C. Highlights: Black-Right-Pointing-Pointer Sr{sub 2}FeMoO{sub 6-{delta}} is stable at T=1200 Degree-Sign C at low pO{sub 2} only. Black-Right-Pointing-Pointer Nonstoichiometry {delta} measured at 1200, 1100, and 1000 Degree-Sign C. Black-Right-Pointing-Pointer Increase of oxygen vacancy concentration with lower pO{sub 2}. Black-Right-Pointing-Pointer Reduction of magnetization

  13. Electron-nuclear double resonance studies of point defects in silver gallium selenide and zinc germanium phosphide

    NASA Astrophysics Data System (ADS)

    Stevens, Kevin Taylor

    Electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) studies have been performed on two chalcopyrite crystals grown by the horizontal-gradient-freeze technique. An impurity defect has been characterized in silver gallium selenide (AgGaSe2) and has been identified as a Ni+ ion substituting for a Ag+ ion. This nickel defect exists in as-grown crystals in the paramagnetic state. A complete ENDOR angular dependence study provided spin-Hamiltonian parameters for the 61Ni isotope as well as the neighboring selenium ions (77Se) and gallium ions (69Ga and 71Ga). Optical absorption data taken at room temperature and low temperature showed a broad band peaking near 2.2 microns. The zero-phonon line position was determined from the low temperature data. The EPR and optical absorption data were consistent with each other, suggesting the absorption band was associated with Ni+ impurities. Two point defects have been identified and characterized in zinc germanium phosphide (ZnGeP 2). The first is a copper impurity, which substitutes for a zinc ion in the ZnGeP2 lattice. The copper impurity acts as a conventional acceptor and is not paramagnetic in the as-grown condition, i.e., the light-off condition. Upon illumination of the sample with 633-nm or 1064-nm light, the copper acceptor gives up an electron and becomes paramagnetic. The EPR spectrum consists of resolved hyperfine due to the copper nucleus (63Cu and 65Cu) as well as neighboring phosphorous nuclei ( 31P). The spin-Hamiltonian parameters have been determined from ENDOR measurements of the light-induced EPR spectrum. The second defect that has been studied in ZnGeP2 is the previously identified zinc vacancy (VZn). EPR and ENDOR studies have previously characterized the g values and primary hyperfine interactions associated with the VZn. Further ENDOR measurements have been made in order to identify hyperfine interactions with more distant phosphorous neighbors. The results led to spin

  14. Diffusion of point defects, nucleation of dislocation loops, and effect of hydrogen in hcp-Zr: Ab initio and classical simulations

    NASA Astrophysics Data System (ADS)

    Christensen, M.; Wolf, W.; Freeman, C.; Wimmer, E.; Adamson, R. B.; Hallstadius, L.; Cantonwine, P. E.; Mader, E. V.

    2015-05-01

    Diffusion of point defects, nucleation of dislocation loops, and the associated dimensional changes of pure and H-loaded hcp-Zr have been investigated by a combination of ab initio calculations and classical simulations. Vacancy diffusion is computed to be anisotropic with Dvac,basal = 8.6 × 10-6 e-Q/(RT) (m2/s) and Dvac,axial = 9.9 × 10-6 e-Q/(RT) (m2/s), Q = 69 and 72 kJ/mol for basal and axial diffusion, respectively. At 550 K vacancy diffusion is about twice as fast in the basal plane as in a direction parallel to the c-axis. Diffusion of self-interstitials is found to be considerably faster and anisotropic involving collective atomic motions. At 550 K diffusion occurs predominantly in the a-directions, but this anisotropy diminishes with increasing temperature. Furthermore, the diffusion anisotropy is very dependent on the local strain (c/a ratio). Interstitial H atoms are found to diffuse isotropically with DH = 1.1 × 10-7 e-42/(RT) (m2/s). These results are consistent with experimental data and other theoretical studies. Molecular dynamics simulations at 550 K with periodic injection of vacancies and self-interstitial atoms reveal the formation of small nanoclusters, which are sufficient to cause a net expansion of the lattice in the a-directions driven by clusters of self-interstitials and a smaller contraction in the c-direction involving nanoclusters of vacancies. This is consistent with and can explain experimental data of irradiation growth. Energy minimizations show that vacancy c-loops can collapse into stacking-fault pyramids and, somewhat unexpectedly, this is associated with a contraction in the a-directions. This collapse can be impeded by hydrogen atoms. Interstitial hydrogen atoms have no marked influence on self-interstitial diffusion and aggregation. These simulations use a new Zr-H embedded atom potential, which is based on ab initio energies.

  15. Chlorates induce pitting corrosion of iron in sulfuric acid solutions: An analysis based on current oscillations and a point defect model

    NASA Astrophysics Data System (ADS)

    Pagitsas, M.; Pavlidou, M.; Papadopoulou, S.; Sazou, D.

    2007-01-01

    Current oscillatory phenomena were used to investigate the effect of chlorates on the passive state of iron in sulfuric acid solutions. Experimental results show that chlorates cause pitting corrosion, besides general corrosion. It is shown that pitting is not due to the chlorate ion itself, but to chlorides produced via the reduction of chlorates by ferrous ions. General and pitting corrosion are explained in terms of a point defect model proposed to describe the oxide growth and breakdown.

  16. Theoretical study of the impact of stress and interstitial oxygen on the behavior of intrinsic point defects in growing Czochralski Si crystals

    NASA Astrophysics Data System (ADS)

    Sueoka, K.; Nakamura, K.; Vanhellemont, J.

    2017-09-01

    For the development of crystal pulling processes for 450 mm-diameter defect-free Si crystals, it is important to evaluate the impact of thermal stress on intrinsic point defect behavior during crystal growth. In a crystal growing from a melt, the melt/solid interface can be considered as being stress-free. Due to that the thermal stress in the growing substrate near the interface is internal plane stress. Previously, we evaluated the impact of (001) planar-isotropic stress on the formation enthalpy (Hf) of the vacancy (V) and the self-interstitial (I) using density functional theory (DFT) calculations, and explained quantitatively the published experimental values of the so-called ;Voronkov criterion;. The thermal stress in a growing crystal is indeed planar but is not isotropic in the plane except for the central region of the crystal. The purpose of the present study is to estimate the impact of planar-anisotropic stress on the formation enthalpy Hf of V and I. It is found that the three stress dependencies of σx: σy=1: 1 (planar-isotropic), 2: 1, 5: 1 (planar-anisotropic) are close to each other, independent of the assumption of isotropic or anisotropic planar stress. This is the reason why the experimental results obtained over the whole radial direction of the crystal are well reproduced by the calculated results assuming planar-isotropic stress. A uniaxial stress dependence which is a good assumption for the crystal peripheral region, leads also to results that are close to those for the planar stress dependence. Also the mechanisms behind the experimentally observed impact of interstitial oxygen (Oi), introduced during Czochralski Si growth, on V and I concentrations are clarified. DFT calculations are performed to obtain the formation energies (Ef) of V and I at all sites within a sphere with 5 Å radius around the Oi atom. Formation (vibration) entropy (Sf) calculations for V and I are also performed. It is found that both EfV and SfV of V in the zigzag

  17. Oxygen migration enthalpy likely limits oxide precipitate dissolution during tabula rasa

    NASA Astrophysics Data System (ADS)

    Looney, E. E.; Laine, H. S.; Youssef, A.; Jensen, M. A.; LaSalvia, V.; Stradins, P.; Buonassisi, T.

    2017-09-01

    In industrial silicon solar cells, oxygen-related defects lower device efficiencies by up to 20% (rel.). In order to mitigate these defects, a high-temperature homogenization anneal called tabula rasa (TR) that has been used in the electronics industry is now proposed for use in solar-grade wafers. This work addresses the kinetics of tabula rasa by elucidating the activation energy governing oxide precipitate dissolution, which is found to be 2.6 ± 0.5 eV. This value is consistent within uncertainty to the migration enthalpy of oxygen interstitials in silicon, implying TR to be kinetically limited by oxygen point-defect diffusion. This large activation energy is observed to limit oxygen precipitate dissolution during standard TR conditions, suggesting that more aggressive annealing conditions than conventionally used are required for complete bulk microdefect mitigation.

  18. Effect of ultrasonic cavitation on the diffusivity of a point defect in the passive film on formed Nb in 0.5 M HCl solution.

    PubMed

    Li, D G

    2015-11-01

    This work primarily focused on the influence of ultrasonic cavitation on the transport property of the point defect in the passive film on formed Nb in 0.5M HCl solution via electrochemical techniques based on the point defect model (PDM). The influence of ultrasonic cavitation on the composition and structure of the passive film was detected by X-ray photoelectron spectroscopy (XPS) and Auger electron spectroscopy (AES). The transport property of a point defect in the passive film was characterized by the diffusivity of the point defect (D0). The influences of the ultrasonic cavitation power, passivated time and the distance between horn bottom and sample surface on D0 were analyzed. The results demonstrated that the passive film formed on Nb was an n-type semiconductor with a donor density (ND) ranging from 10(19) cm(-3) to 10(20) cm(-3) in the case of static state, while the order of ND increased one to two times by applying ultrasonic cavitation during film formation. The diffusivity of the point defect (D0) in the passive film formed on Nb at 0.5 V for 1 h in a 0.5 M HCl solution in the static state was calculated to be 9.704×10(-18) cm(2) s(-1), and it increased to 1.255×10(-16) cm(2) s(-1), 7.259×10(-16) cm(2) s(-1) and 7.296×10(-15) cm(2) s(-1) when applying the 180 W, 270 W and 450 W ultrasonic cavitation powers during film formation. D0 increased with the increment of the ultrasonic cavitation power, and decreased with the increased in formation time and distance between the horn bottom and sample surface. AES results showed the film structure and composition were changed by applying the ultrasonic cavitation. XPS results revealed that the passive film was mainly composed of Nb2O5 in the static state, and the low valence Nb-oxide (NbO) appeared in the passive film except Nb2O5 in the case of applying a 270 W ultrasonic cavitation power.

  19. Gamma-rays and heat-treatment conversions of point defects in massive rose quartz from the Borborema Pegmatite Province, Northeast Brazil

    NASA Astrophysics Data System (ADS)

    Guzzo, Pedro L.; Barreto, Sandra B.; Miranda, Milena R.; Gonzaga, Raysa S. G.; Casals, Sandra A.

    2017-05-01

    An extensive characterization of trace elements and point defects in rose quartz from the Borborema Pegmatite Province (BPP) in the northeast of Brazil was carried out by complementary spectroscopic methods. The aim here was to document the change in the configuration of point defects into the quartz lattice induced by heat-treatment and ionizing radiation. The samples were extracted from the core of two granitic rare element (REL) pegmatites, Taboa (Carnaúba dos Dantas, RN) and Alto do Feio (Pedra Lavrada, PB). The contents of Al, P, Ti, Ni, Fe, Ge, Li, Be, B and K were measured by laser-ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). Polished plates were heat-treated at 500 and 1000 °C and then irradiated with 50 kGy of γ rays. Point defects were characterized by optical (UV-Vis), infrared (IR), and electron paramagnetic resonance (EPR) spectroscopies. In the as-received condition, [AlO4/H]0 centers, Li- and B-dependent OH defects were observed. Point defects related to Al and Li species were significantly affected by heat-treatment at 1000 °C and/or γ radiation. Paramagnetic centers such as [AlO4]0, [GeO4/Li]0, [TiO4/Li]0 and [O2 3-/Li]0 were created by the diffusion of Li+ ions from their original diamagnetic centers related to substitutional Al3+ and OH-species. The smoky color developed after irradiation and the signal intensities of the paramagnetic centers were independent from the original rose color grade. The samples from the Taboa (TB) pegmatite showed the highest concentration of Al, Ti, Fe and Li elements as well as the highest signal intensities for [AlO4]0, [AlO4/H]0, [GeO4/Li]0 and [TiO4/Li]0 centers. Although TB also showed the higher concentration of B element, the intensity of the 3597 cm-1 IR band related to [BO4/H]0 centers was higher for Alto do Feio (AF) samples. This result suggests that the uptake of B into the quartz core of each pegmatite took place through different mechanisms. It was concluded that the change in

  20. Direct quantification of energy intake in an apex marine predator suggests physiology is a key driver of migrations

    PubMed Central

    Whitlock, Rebecca E.; Hazen, Elliott L.; Walli, Andreas; Farwell, Charles; Bograd, Steven J.; Foley, David G.; Castleton, Michael; Block, Barbara A.

    2015-01-01

    Pacific bluefin tuna (Thunnus orientalis) are highly migratory apex marine predators that inhabit a broad thermal niche. The energy needed for migration must be garnered by foraging, but measuring energy intake in the marine environment is challenging. We quantified the energy intake of Pacific bluefin tuna in the California Current using a laboratory-validated model, the first such measurement in a wild marine predator. Mean daily energy intake was highest off the coast of Baja California, Mexico in summer (mean ± SD, 1034 ± 669 kcal), followed by autumn when Pacific bluefin achieve their northernmost range in waters off northern California (944 ± 579 kcal). Movements were not always consistent with maximizing energy intake: the Pacific bluefin move out of energy rich waters both in late summer and winter, coincident with rising and falling water temperatures, respectively. We hypothesize that temperature-related physiological constraints drive migration and that Pacific bluefin tuna optimize energy intake within a range of optimal aerobic performance. PMID:26601248

  1. Energy Migration Engineering of Bright Rare-Earth Upconversion Nanoparticles for Excitation by Light-Emitting Diodes.

    PubMed

    Zhong, Yeteng; Rostami, Iman; Wang, Zihua; Dai, Hongjie; Hu, Zhiyuan

    2015-11-04

    A novel Nd(3+) -sensitized upconversion nanoparticle (UCNP) that can be excited by near-infrared 740 nm light-emitting diode (LED) lamps with bright upconversion luminescence is designed. Yb(3+) ion distribution is engineered to increase the energy migration efficiency. The benefit of the novel LED-excited UCNPs is demonstrated by imaging of breast cancer cells and enabling an economic handheld semiquantitative visual measurement device. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Effects of point defect concentrations of the reactive element oxides on the oxidation kinetics of pure Ni and Ni-Cr alloys

    NASA Astrophysics Data System (ADS)

    Yan, Ruey-Fong

    The addition of some reactive element oxides, e.g. Ysb2Osb3 or ZrOsb2, has significant effects, e.g. improvement in scale adhesion and reduction in oxidation rate, on the oxidation behavior of chromia and alumina scale forming alloys at high temperatures. However, there is little agreement about how a small addition of an oxygen-active element can cause such profound effects. It was the goal of this project to study the growth kinetics of an oxide scale when different reactive-element oxides were added to pure Ni and Ni-Cr alloys and, consequently, to aid in clarifying the mechanism of reactive element effects. The oxidation kinetics were measured using a thermogravimetric analysis (TGA) method and the material characterization of oxide scale was conducted. The relationship between point defect structures and oxidation kinetics was discussed. The results in this research showed that Ysb2Osb3 and ZrOsb2 exhibited the reactive element effects on the oxidation behaviors of Ni and Ni-Cr alloys. In addition, the point defect concentrations of the reactive element oxide, Ysb2Osb3, were changed by doping of different valent oxides. The modification of point defect concentrations of the reactive element oxide dispersed phases did change the oxidation kinetics of the pure Ni and Ni-Cr alloys containing Ysb2Osb3. These results indicate that the transport properties of the reactive element oxide dispersed phases are one of the important factors in determining the growth rate of an oxide scale.

  3. Enhancement of quantum well intermixing on InP/InGaAs/InGaAsP heterostructures using titanium oxide surface stressors to induce forced point defect diffusion

    SciTech Connect

    Francois, A.; Aimez, V.; Beauvais, J.; Gendry, M.; Regreny, P.

    2006-10-16

    Quantum well intermixing was studied on InP/InGaAs/InGaAsP heterostructures under stress induced by a TiO{sub x} surface stressor. Results provide a comparison of thermal emission wavelength shift and effective emission wavelength shift for samples intermixed with and without applied stress. It is shown that TiO{sub x} decreases the measured thermal shift depending on the amplitude of the induced stress. It is also shown that the diffusion of point defects created during ion implantation prior to TiO{sub x} stressor deposition is significantly enhanced. This results in an increase of the effective wavelength shift by up to 300%.

  4. Reproductive energy expenditure and changes in body morphology for a population of Chinook salmon Oncorhynchus tshawytscha with a long distance migration.

    PubMed

    Bowerman, T E; Pinson-Dumm, A; Peery, C A; Caudill, C C

    2017-02-16

    Energetic demands of a long freshwater migration, extended holding period, gamete development and spawning were evaluated for a population of stream-type Chinook salmon Oncorhynchus tshawytscha. Female and male somatic mass decreased by 24 and 21%, respectively, during migration and by an additional 18 and 12% during holding. Between freshwater entry and death after spawning, females allocated 14% of initial somatic energy towards gonad development and 78% for metabolism (46, 25 and 7% during migration, holding and spawning, respectively). Males used only 2% of initial somatic energy for gonad development and 80% on metabolic costs, as well as an increase in snout length (41, 28 and 11% during migration, holding and spawning, respectively). Individually marked O. tshawytscha took between 27 and 53 days to migrate 920 km. Those with slower travel times through the dammed section of the migration corridor arrived at spawning grounds with less muscle energy than faster migrants. Although energy depletion did not appear to be the proximate cause of death in most pre-spawn mortalities, average final post-spawning somatic energy densities were low at 3·6 kJ g(-1) in females and 4·1 kJ g(-1) in males, consistent with the concept of a minimum energy threshold required to sustain life in semelparous salmonids.

  5. Modulation of contact resistance between metal and graphene by controlling the graphene edge, contact area, and point defects: An ab initio study

    SciTech Connect

    Ma, Bo; Wen, Yanwei E-mail: bshan@mail.hust.edu.cn; Gong, Cheng; Cho, Kyeongjae; Chen, Rong; Shan, Bin E-mail: bshan@mail.hust.edu.cn

    2014-05-14

    A systematic first-principles non-equilibrium Green's function study is conducted on the contact resistance between a series of metals (Au, Ag, Pt, Cu, Ni, and Pd) and graphene in the side contact geometry. Different factors such as the termination of the graphene edge, contact area, and point defect in contacted graphene are investigated. Notable differences are observed in structural configurations and electronic transport characteristics of these metal-graphene contacts, depending on the metal species and aforementioned influencing factors. It is found that the enhanced chemical reactivity of the graphene due to dangling bonds from either the unsaturated graphene edge or point defects strengthens the metal-graphene bonding, leading to a considerable contact resistance reduction for weakly interacting metals Au and Ag. For stronger interacting metals Pt and Cu, a slightly reduced contact resistance is found due to such influencing factors. However, the wetting metals Ni and Pd most strongly hybridize with graphene, exhibiting negligible dependence on the above influencing factors. This study provides guidance for the optimization of metal-graphene contacts at an atomic scale.

  6. Enhancing Thermoelectric Performance of n-Type Hot Deformed Bismuth-Telluride-Based Solid Solutions by Nonstoichiometry-Mediated Intrinsic Point Defects.

    PubMed

    Zhai, Renshuang; Hu, Lipeng; Wu, Haijun; Xu, Zhaojun; Zhu, Tie-Jun; Zhao, Xin-Bing

    2017-08-30

    Bismuth-telluride-based solid solutions are the unique thermoelectric (TE) materials near room temperature. Various approaches have been applied to enhance the thermoelectric performance, and much progress has been made in their p-type materials. However, for the n-type counterparts, little breakthrough has been obtained. We herein report on enhancing thermoelectric performance of n-type bismuth-telluride-based alloys by nonstoichiometry to mediate the point defects, combined with one-time hot deformation. The improved power factor of 3.3 × 10(-3) W m(-1) K(-2) and reduced lattice thermal conductivity contribute to a high figure-of-merit, zT, of 1.2 at 450 K for n-type Bi2Te2.3Se0.69 alloys with Se deficiency. The high zT is comparable to that of Bi2Te2.3Se0.7 hot deformed three times, which is a practically complicated process. The results demonstrate that nonstoichiometry can be an effective and simple strategy in mediating intrinsic point defects and enhancing the thermoelectric performance of bismuth-telluride-based alloys.

  7. Control of point defects in the Cu(In,Ga)Se2 film synthesized at low temperature from a Cu/In2Se3 stacked precursor

    NASA Astrophysics Data System (ADS)

    Jung, Gwang Sun; Kim, Seungtae; Ko, Young Min; Moon, Sun Hong; Choi, Yong Woo; Ahn, Byung Tae

    2016-07-01

    Low-temperature fabrication of Cu(In,Ga)Se2 (CIGS) film is essential for flexible CIGS solar cells. A large-grained CIGS film was synthesized with a Se-deficient Cu/In,Ga)2Se3 stacked precursor by reacting at 500 °C in a vacuum and was then subsequently annealing in Se environment. The CIGS solar cell with the as-prepared CIGS film had a poor cell performance due to a very low Ga composition at the CIGS surface. The surface Ga composition was controlled to 0.2 by supplying In, Ga, and Se in a temperature range of 350 to 500 °C. From an analysis of the photoluminescence spectra, we found that the point defects, Se vacancy and In-in-Cu antisite, in the CIGS film were greatly reduced by annealing below 450 °C. The short-circuit current was pronouncedly increased in the CIGS cells. The open-circuit voltage depended on both the Ga composition and Cu composition at the CIGS surface. In particular, a low Cu composition at the CIGS surface was essential for the higher performance solar cells. Our results indicated that CIGSs film synthesized at high temperature must be annealed at 350 °C or below to reduce undesirable point defects. [Figure not available: see fulltext.

  8. Intrinsic point defects in CuInSe2 and CuGaSe2 as seen via screened-exchange hybrid density functional theory

    NASA Astrophysics Data System (ADS)

    Pohl, Johan; Albe, Karsten

    2013-06-01

    A fully self-contained study of the thermodynamic and electronic properties of intrinsic point defects in the solar absorber materials CuInSe2 and CuGaSe2 based on screened-exchange hybrid density functional theory is presented. The results are partly at odds with data obtained within local density functional theory in former studies. GaCu electron traps as well as CuIn and CuGa hole traps are found to be the dominant intrinsic recombination centers. In contrast to the accepted view, complex formation of antisites with copper vacancies is not decisive for explaining the favorable properties of CuInSe2, since InCu is already a shallow defect by itself. The localization of holes is observed on CuIn and CuGa as well as on VIn and VGa when supercells of 216 atoms are used. Furthermore, the results raise doubts about the relevance of selenium vacancies and DX centers for experimentally observed metastabilities. Finally, a guide to the optimal preparation conditions in terms of the point defect physics of CuInSe2 and CuGaSe2 for their application as solar cell absorbers is provided.

  9. Migration by soaring or flapping: numerical atmospheric simulations reveal that turbulence kinetic energy dictates bee-eater flight mode

    PubMed Central

    Sapir, Nir; Horvitz, Nir; Wikelski, Martin; Avissar, Roni; Mahrer, Yitzhak; Nathan, Ran

    2011-01-01

    Aerial migrants commonly face atmospheric dynamics that may affect their movement and behaviour. Specifically, bird flight mode has been suggested to depend on convective updraught availability and tailwind assistance. However, this has not been tested thus far since both bird tracks and meteorological conditions are difficult to measure in detail throughout extended migratory flyways. Here, we applied, to our knowledge, the first comprehensive numerical atmospheric simulations by mean of the Regional Atmospheric Modeling System (RAMS) to study how meteorological processes affect the flight behaviour of migrating birds. We followed European bee-eaters (Merops apiaster) over southern Israel using radio telemetry and contrasted bird flight mode (flapping, soaring–gliding or mixed flight) against explanatory meteorological variables estimated by RAMS simulations at a spatial grid resolution of 250 × 250 m2. We found that temperature and especially turbulence kinetic energy (TKE) determine bee-eater flight mode, whereas, unexpectedly, no effect of tailwind assistance was found. TKE during soaring–gliding was significantly higher and distinct from TKE during flapping. We propose that applying detailed atmospheric simulations over extended migratory flyways can elucidate the highly dynamic behaviour of air-borne organisms, help predict the abundance and distribution of migrating birds, and aid in mitigating hazardous implications of bird migration. PMID:21471116

  10. [Study of the distribution and migration laws of nitroglycerin in energy increasing propellant by size exclusion chromatography].

    PubMed

    Luo, Y; Yan, X; Tan, H; Luo, S

    1999-03-01

    It is very important to increase the energy of high-nitrogen-content single-base propellant by absorbing nitroglycerin in the case of keeping the advantage of the original propellant. In this paper, the distribution laws and migration laws in the aging of nitroglycerin have been studied by size exclusion chromatography (SEC) after high-nitrogen-content single-base propellant absorbing nitroglycerin. The results show that the distribution of nitroglycerin in high-nitrogen-content sigle-base propellant follows the Gauss distribution. In aging, this distribution changes towards the big variance Gauss distribution. The relationship between migration mass and aging time is y = k1e-k2/t, for external layer k1 = 0.1208 and k2 = 17.229, for inner hole k1 = 0.0348 and k2 = 10.97. The migration velocity constant, K = A0e-E/RT, of nitroglycerin is also given in this article, where A0 = 0.4086 and E0 = 1.6702 kJ/mol for inner hole, A0 = 31.2775 and E0 = 3.5428 kJ/mol for external layer.

  11. Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu2ZnSnS4

    NASA Astrophysics Data System (ADS)

    Chen, Shiyou; Yang, Ji-Hui; Gong, X. G.; Walsh, Aron; Wei, Su-Huai

    2010-06-01

    Current knowledge of the intrinsic defect properties of Cu2ZnSnS4 (CZTS) is limited, which is hindering further improvement of the performance of CZTS-based solar cells. Here, we have performed first-principles calculations for a series of intrinsic defects and defect complexes in CZTS, from which we have the following observations. (i) It is important to control the elemental chemical potentials during crystal growth to avoid the formation of secondary phases such as ZnS, CuS, and Cu2SnS3 . (ii) The intrinsic p -type conductivity is attributed to the CuZn antisite which has a lower formation energy and relatively deeper acceptor level compared to the Cu vacancy. (iii) The low formation energy of many of the acceptor defects will lead to the intrinsic p -type character, i.e., n -type doping is very difficult in this system. (iv) The role of electrically neutral defect complexes is predicted to be important, because they have remarkably low formation energies and electronically passivate deep levels in the band gap. For example, [CuZn-+ZnCu+] , [VCu-+ZnCu+] , and [ZnSn2-+2ZnCu+] may form easily in nonstoichiometric samples. The band alignment between Cu2ZnSnS4 , CuInSe2 and the solar-cell window layer CdS has also been calculated, revealing that a type-II band alignment exists for the CdS/Cu2ZnSnS4 heterojunction. The fundamental differences between CZTS and CuInSe2 for use in thin-film photovoltaics are discussed. The results are expected to be relevant to other I2-II-IV-VI4 semiconductors.

  12. Density functional calculations on structural materials for nuclear energy applications and functional materials for photovoltaic energy applications (abstract only).

    PubMed

    Domain, C; Olsson, P; Becquart, C S; Legris, A; Guillemoles, J F

    2008-02-13

    Ab initio density functional theory calculations are carried out in order to predict the evolution of structural materials under aggressive working conditions such as cases with exposure to corrosion and irradiation, as well as to predict and investigate the properties of functional materials for photovoltaic energy applications. Structural metallic materials used in nuclear facilities are subjected to irradiation which induces the creation of large amounts of point defects. These defects interact with each other as well as with the different elements constituting the alloys, which leads to modifications of the microstructure and the mechanical properties. VASP (Vienna Ab initio Simulation Package) has been used to determine the properties of point defect clusters and also those of extended defects such as dislocations. The resulting quantities, such as interaction energies and migration energies, are used in larger scale simulation methods in order to build predictive tools. For photovoltaic energy applications, ab initio calculations are used in order to search for new semiconductors and possible element substitutions for existing ones in order to improve their efficiency.

  13. Photoinduced current transient spectroscopy technique applied to the study of point defects in polycrystalline CdS thin films

    NASA Astrophysics Data System (ADS)

    El Akkad, Fikry; Ashour, Habib

    2009-05-01

    CdS thin films of variable thickness (between 160 and 1200 nm) were prepared using rf magnetron sputtering. X-ray diffraction measurements showed that the films have hexagonal structure and that the crystallites are preferentially oriented with the ⟨002⟩ axis perpendicular to the substrate surface. The results of electrical conductivity measurements as a function of film thickness and of temperature provide evidence that the conductivity is controlled by a thermally activated mobility in the presence of an intergrain barrier. The room temperature barrier height ϕ decreases with the increase in film thickness. Values of ϕ between 0 and 0.25 eV were determined. Photoinduced current transient spectroscopy performed on five samples having different thicknesses showed the presence of 11 traps with activation energies in the range 0.08-1.06 eV; deeper traps being observed on thinner films. By comparison with literature results, seven traps are attributed to native defects and foreign impurities (mainly Cu, Au, and Ag). Four other traps, not previously observed, are attributed to residual defects. The observation that deeper traps are detected in samples with larger barrier heights has been discussed and interpreted in terms of the energy band profile near the grain boundary.

  14. The critical role of point defects in improving the specific capacitance of δ-MnO2 nanosheets

    PubMed Central

    Gao, Peng; Metz, Peter; Hey, Trevyn; Gong, Yuxuan; Liu, Dawei; Edwards, Doreen D.; Howe, Jane Y.; Huang, Rong; Misture, Scott T.

    2017-01-01

    3D porous nanostructures built from 2D δ-MnO2 nanosheets are an environmentally friendly and industrially scalable class of supercapacitor electrode material. While both the electrochemistry and defects of this material have been studied, the role of defects in improving the energy storage density of these materials has not been addressed. In this work, δ-MnO2 nanosheet assemblies with 150 m2 g−1 specific surface area are prepared by exfoliation of crystalline KxMnO2 and subsequent reassembly. Equilibration at different pH introduces intentional Mn vacancies into the nanosheets, increasing pseudocapacitance to over 300 F g−1, reducing charge transfer resistance as low as 3 Ω, and providing a 50% improvement in cycling stability. X-ray absorption spectroscopy and high-energy X-ray scattering demonstrate a correlation between the defect content and the improved electrochemical performance. The results show that Mn vacancies provide ion intercalation sites which concurrently improve specific capacitance, charge transfer resistance and cycling stability. PMID:28230193

  15. Point defects diagrams for pure and doped copper oxide Cu{sub 2{+-}{delta}}O in the temperature range of 873-1473 K

    SciTech Connect

    Stoklosa, A.

    2012-10-15

    Point defects diagrams for the Cu{sub 2{+-}{delta}}O, both pure and doped with M{sup 2+} metal ions with all the types of defects in the cation sublattice considered are presented in this work. The calculations of the diagrams were performed by a novel method. The calculations were based on the data from the results of the studies of the deviation from stoichiometry and the electrical conductivity in the temperature range of 873-1473 K. The values of {Delta}G{sup o} of the formation of Frenkel-type defects, of copper vacancies, and of interstitial copper atoms were determined and their temperature dependence. It was shown that character of the dependence of the sum of concentrations of electronic defects ([h{sup Bullet }]+b[e Prime ]) on p{sub O{sub 2}} is fully consistent with its dependence of the electrical conductivity. Their mobility ({mu}{sub e}/{mu}{sub h}=b), vary from 1300 to 30. The dope M{sup 2+} increases the concentration of electrons and shifts the minimum of electrical conductivity toward higher oxygen pressures. - Graphical abstract: This work presents point defects diagrams for the Cu{sub 2{+-}{delta}}O, with all the types of defects in the cation sublattice considered. Highlights: Black-Right-Pointing-Pointer The point defects diagrams. Copper oxide Cu{sub 2{+-}{delta}}O, for pure and M{sup 2+} doped. Black-Right-Pointing-Pointer The values of {Delta}G{sup o} of the formation of Frenkel-type defects were determined. Black-Right-Pointing-Pointer The values of {Delta}G{sup o} of the formation QUOTE QUOTE of singly-ionized copper vacancies were determined. Black-Right-Pointing-Pointer The values of {Delta}G{sup o} of the formation of electroneutral copper vacancies were determined. Black-Right-Pointing-Pointer The values of {Delta}G{sup o} of the formation and of interstitial copper atoms were determined.

  16. New insights on P-related paramagnetic point defects in irradiated phosphate glasses: Impact of glass network type and irradiation dose

    NASA Astrophysics Data System (ADS)

    Pukhkaya, V.; Trompier, F.; Ollier, N.

    2014-09-01

    P-related paramagnetic point defects were studied in irradiated Yb-doped phosphate glasses by electron paramagnetic resonance spectroscopy (X and Q-bands). A strong impact of the glass network type on the defect nature is shown. In all glasses, r-POHC defects formation is in strong correlation with Q2 tetrahedra amount supporting the structure of r-POHC. Ultra-phosphate glasses contain the larger defect type: Peroxy radicals, P1, P2, and P4 defects whose formation is linked to Q3 tetrahedra presence. In meta-phosphate and poly-phosphate glasses, peroxy radicals appear with r-POHC thermal recovery. In meta-phosphate glasses, a combination of P1 and P3 defects was evidenced for the first time, whereas in poly-phosphate glasses, only P3 defects were identified. Dose effect as well as defect recovery were analyzed.

  17. Calculating Effect of Point Defects on Optical Absorption Spectra of III-V Semiconductor Superlattices Based on (8x8) k-dot-p Band Structures

    NASA Astrophysics Data System (ADS)

    Huang, Danhong; Iurov, Andrii; Gumbs, Godfrey; Cardimona, David; Krishna, Sanjay

    For a superlattice which is composed of layered zinc-blende structure III-V semiconductor materials, its realistic anisotropic band structures around the Gamma-point are calculated by using the (8x8)k-dot-p method with the inclusion of the self-consistent Hartree potential and the spin-orbit coupling. By including the many-body screening effect, the obtained band structures are further employed to calculate the optical absorption coefficient which is associated with the interband electron transitions. As a result of a reduced quasiparticle lifetime due to scattering with point defects in the system, the self-consistent vertex correction to the optical response function is also calculated with the help of the second-order Born approximation.

  18. Point Defects in Pb-, Bi-, and In-Doped CdZnTe Detectors: Deep-Level Transient Spectroscopy (DLTS) Measurements

    NASA Astrophysics Data System (ADS)

    Gul, R.; Keeter, K.; Rodriguez, R.; Bolotnikov, A. E.; Hossain, A.; Camarda, G. S.; Kim, K. H.; Yang, G.; Cui, Y.; Carcelen, V.; Franc, J.; Li, Z.; James, R. B.

    2012-03-01

    We studied, by current deep-level transient spectroscopy (I-DLTS), point defects induced in CdZnTe detectors by three dopants: Pb, Bi, and In. Pb-doped CdZnTe detectors have a new acceptor trap at around 0.48 eV. The absence of a VCd trap suggests that all Cd vacancies are compensated by Pb interstitials after they form a deep-acceptor complex [[PbCd]+-V{Cd/2-}]-. Bi-doped CdZnTe detectors had two distinct traps: a shallow trap at around 36 meV and a deep donor trap at around 0.82 eV. In detectors doped with In, we noted three well-known traps: two acceptor levels at around 0.18 eV (A-centers) and 0.31 eV (VCd), and a deep trap at around 1.1 eV.

  19. Nondestructive quantitative mapping of impurities and point defects in thin films: Ga and V{sub Zn} in ZnO:Ga

    SciTech Connect

    Look, David C.; Leedy, Kevin D.; Agresta, Donald L.

    2014-06-16

    Ga-doped ZnO (GZO) films grown by pulsed-laser deposition on quartz and other lattice-mismatched substrates can routinely attain resistivities of 2 × 10{sup −4} Ω·cm and thus compete with Sn-doped In{sub 2}O{sub 3} (ITO) in large-area transparent-electrode applications. Nondestructive, high-resolution (1-mm) maps of thickness d, concentration n, and mobility μ on such films can be obtained automatically from commercial spectroscopic ellipsometers. From n and μ, degenerate-electron scattering theory yields donor N{sub D} and acceptor N{sub A} concentrations at each point. Finally, N{sub D} and N{sub A} can be identified as [Ga] and [V{sub Zn}], respectively, demonstrating high-density mapping of impurities and point defects in a semiconductor thin film.

  20. Fluorescence resonance energy transfer measured by spatial photon migration in CdSe-ZnS quantum dots colloidal systems as a function of concentration

    SciTech Connect

    Azevedo, G.; Monte, A. F. G.; Reis, A. F.; Messias, D. N.

    2014-11-17

    The study of the spatial photon migration as a function of the concentration brings into attention the problem of the energy transfer in quantum dot embedded systems. By measuring the photon propagation and its spatial dependence, it is possible to understand the whole dynamics in a quantum dot system, and also improve their concentration dependence to maximize energy propagation due to radiative and non-radiative processes. In this work, a confocal microscope was adapted to scan the spatial distribution of photoluminescence from CdSe-ZnS core-shell quantum dots in colloidal solutions. The energy migration between the quantum dots was monitored by the direct measurement of the photon diffusion length, according to the diffusion theory. We observed that the photon migration length decreases by increasing the quantum dot concentration, this kind of behavior has been regarded as a signature of Förster resonance energy transfer in the system.

  1. The Effect of VMoS3 Point Defect on the Elastic Properties of Monolayer MoS2 with REBO Potentials.

    PubMed

    Li, Minglin; Wan, Yaling; Tu, Liping; Yang, Yingchao; Lou, Jun

    2016-12-01

    Structural defects in monolayer molybdenum disulfide (MoS2) have significant influence on the electric, optical, thermal, chemical, and mechanical properties of the material. Among all the types of structural defects of the chemical vapor phase-grown monolayer MoS2, the VMoS3 point defect (a vacancy complex of Mo and three nearby S atoms) is another type of defect preferentially generated by the extended electron irradiation. Here, using the classical molecular dynamics simulation with reactive empirical bond-order (REBO) potential, we first investigate the effect of VMoS3 point defects on the elastic properties of monolayer MoS2 sheets. Under the constrained uniaxial tensile test, the elastic properties of monolayer MoS2 sheets containing VMoS3 vacancies with defect fraction varying from 0.01 to 0.1 are obtained based on the plane anisotropic constitutive relations of the material. It is found that the increase of VMoS3 vacancy concentration leads to the noticeable decrease in the elastic modulus but has a slight effect on Poisson's ratio. The maximum decrease of the elastic modulus is up to 25 %. Increasing the ambient temperature from 10 K to 500 K has trivial influences on the elastic modulus and Poisson's ratio for the monolayer MoS2 without defect and with 5 % VMoS3 vacancies. However, an anomalous parabolic relationship between the elastic modulus and the temperature is found in the monolayer MoS2 containing 0.1 % VMoS3 vacancy, bringing a crucial and fundamental issue to the application of monolayer MoS2 with defects.

  2. Predicting point defect equilibria across oxide hetero-interfaces: model system of ZrO2/Cr2O3.

    PubMed

    Yang, Jing; Youssef, Mostafa; Yildiz, Bilge

    2017-02-01

    We present a multi-scale approach to predict equilibrium defect concentrations across oxide/oxide hetero-interfaces. There are three factors that need to be taken into account simultaneously for computing defect redistribution around the hetero-interfaces: the variation of local bonding environment at the interface as epitomized in defect segregation energies, the band offset at the interface, and the equilibration of the chemical potentials of species and electrons via ionic and electronic drift-diffusion fluxes. By including these three factors from the level of first principles calculation, we build a continuum model for defect redistribution by concurrent solution of Poisson's equation for the electrostatic potential and the steady-state equilibrium drift-diffusion equation for each defect. This model solves for and preserves the continuity of the electric displacement field throughout the interfacial core zone and the extended space charge zones. We implement this computational framework to a model hetero-interface between the monoclinic zirconium oxide, m-ZrO2, and the chromium oxide Cr2O3. This interface forms upon the oxidation of zirconium alloys containing chromium secondary phase particles. The model explains the beneficial effect of the oxidized Cr particles on the corrosion and hydrogen resistance of Zr alloys. Under oxygen rich conditions, the ZrO2/Cr2O3 heterojunction depletes the oxygen vacancies and the sum of electrons and holes in the extended space charge zone in ZrO2. This reduces the transport of oxygen and electrons thorough ZrO2 and slows down the metal oxidation rate. The enrichment of free electrons in the space charge zone is expected to decrease the hydrogen uptake through ZrO2. Moreover, our analysis provides a clear anatomy of the components of interfacial electric properties; a zero-Kelvin defect-free contribution and a finite temperature defect contribution. The thorough analytical and numerical treatment presented here quantifies

  3. Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments

    DOE PAGES

    Aidhy, Dilpuneet S; Lu, Dr. Chenyang; Jin, Ke; ...

    2015-01-01

    Core-level binding energies (BE's) and valence-band structures, determined with x-ray photoelectron spectroscopy, and C KVV Auger spectra were obtained for TaC{sub x} (0.5{approx}

  4. Incoherent twin boundary migration induced by ion irradiation in Cu

    NASA Astrophysics Data System (ADS)

    Li, N.; Wang, J.; Wang, Y. Q.; Serruys, Y.; Nastasi, M.; Misra, A.

    2013-01-01

    Grain boundaries can act as sinks for radiation-induced point defects. The sink capability is dependent on the atomic structures and varies with the type of point defects. Using high-resolution transmission electron microscopy, we observed that Σ3{112} incoherent twin boundary (ITB) in Cu films migrates under Cu3+ ion irradiation. Using atomistic modeling, we found that Σ3{112} ITB has the preferred sites for adsorbing interstitials and the preferential diffusion channels along the Shockley partial dislocations. Coupling with the high mobility of grain boundary Shockley dislocations within Σ3{112} ITB, we infer that Σ3{112} ITB migrates through the collective glide of grain boundary Shockley dislocations, driven by a concurrent reduction in the density of radiation-induced defects, which is demonstrated by the distribution of nearby radiation-induced defects.

  5. Synaptic Plasticity Selectively Activated by Polarization-Dependent Energy-Efficient Ion Migration in an Ultrathin Ferroelectric Tunnel Junction.

    PubMed

    Yoon, Chansoo; Lee, Ji Hye; Lee, Sangik; Jeon, Ji Hoon; Jang, Jun Tae; Kim, Dae Hwan; Kim, Young Heon; Park, Bae Ho

    2017-03-08

    Selectively activated inorganic synaptic devices, showing a high on/off ratio, ultrasmall dimensions, low power consumption, and short programming time, are required to emulate the functions of high-capacity and energy-efficient reconfigurable human neural systems combining information storage and processing ( Li et al. Sci. Rep. 2014 , 4 , 4096 ). Here, we demonstrate that such a synaptic device is realized using a Ag/PbZr0.52Ti0.48O3 (PZT)/La0.8Sr0.2MnO3 (LSMO) ferroelectric tunnel junction (FTJ) with ultrathin PZT (thickness of ∼4 nm). Ag ion migration through the very thin FTJ enables a large on/off ratio (10(7)) and low energy consumption (potentiation energy consumption = ∼22 aJ and depression energy consumption = ∼2.5 pJ). In addition, the simple alignment of the downward polarization in PZT selectively activates the synaptic plasticity of the FTJ and the transition from short-term plasticity to long-term potentiation.

  6. Photophysical properties of sexi(3-methoxythiophene): evidence for energy migration in a conducting oligomer, based on fluorescence quenching.

    PubMed

    Aaron, J J; Fall, M

    2000-06-01

    The electronic absorption and fluorescence excitation and emission spectra of poly(3-methoxythiophene) (PMOT), a soluble, electroactive oligomer mainly constituted of hexamer, were investigated in dimethylsulfoxide at room temperature. The study of PMOT photophysical properties suggests the existence of important pi-electronic delocalization in the oxidized and reduced form of the oligomer. A significant fluorescence quenching of PMOT takes place in the presence of various quenchers such as dimethylterephthalate, potassium iodide and thallium acetate. Quenching mechanisms implying a quencher-induced intersystem-crossing step are proposed. Modified Stern-Volmer relationships were obtained with large quenching bimolecular rate constants (2.7 x 10(9)-6.1 x 10(11) l mol(-1) s(-1)), which suggests electronic energy migration throughout the repeat units of the PMOT hexamer.

  7. Vibrational relaxation and energy migration of N-methylacetamide in water: the role of nonbonded interactions.

    PubMed

    Cazade, Pierre-André; Hédin, Florent; Xu, Zhen-Hao; Meuwly, Markus

    2015-02-19

    Nonequilibrium molecular dynamics (MD) simulations together with physics-based force fields are used to follow energy flow between vibrationally excited N-methylacetamide (NMA) and water. The simulations are carried out with a previously validated force field for NMA, based on a multipolar representation of the electrostatics, and with a new fluctuating point charge model. For the water solvent, a flexible and a rigid model was employed to distinguish between the role of inter- and intramolecular degrees of freedom. On a 10 ps time scale about 90% of the available energy goes into the solvent. The remaining energy resides within internal NMA-degrees of freedom from where energy flow takes place on longer time scales. The total amount of energy transferred to the solvent on the 10 ps time scale does not depend on whether the water molecules are rigid or flexible during the simulations. Vibrational energy relaxation time scales include two regimes: one on the several 100 fs time scale and a longer one, ranging from 6 to 10 ps. This longer time scale agrees with previous simulations but overestimates the experimentally determined relaxation time by a factor of 2, which can be explained by the classical treatment of the vibrations. Including a previously determined quantum correction factor brings the long time scale into quite favorable agreement with experiment. Coupling to the bending vibration of the water molecules in H-bonding contact with the excited C═O chromophore is substantial. The equilibrium and nonequilibrium distribution of the bending angles of the water molecules in contact with the local oscillator are non-Gaussian, and one approaches the other on the subpicosecond time scale. Analysis of the water velocity distribution suggests that the C═O vibrational energy relaxes into the solvent water shells in an impulsive fashion on a picosecond time scale.

  8. Point defects in langatate crystals

    SciTech Connect

    Kuz'micheva, G. M.; Zaharko, O.; Tyunina, E. A.; Rybakov, V. B.; Kaurova, I. A.; Domoroshchina, E. N.; Dubovsky, A. B.

    2009-03-15

    Langatate crystals of the general composition La{sub 3}(Ga{sub 0.5}Ta{sub 0.5})Ga{sub 5}O{sub 14}, grown by the Czochralski method, have been investigated by neutron diffraction (single crystals) and X-ray diffraction (ground single crystals). The crystals were grown in an atmosphere of 99% Ar + 1% O{sub 2} in the Y54{sup o} direction (rotation by 54{sup o} with respect to the y axis), without subsequent annealing (orange crystal) or with vacuum annealing (colorless crystal). It is established that colorless crystals have a higher gallium content and, therefore, a larger number of oxygen vacancies in comparison with colored crystals; this is a possible reason for their lower microhardness.

  9. Radiation damage and point defects

    NASA Astrophysics Data System (ADS)

    Bullough, R.

    2013-09-01

    Sir Alan Cottrell has made huge seminal contributions to our basic understanding of radiation damage processes in both fissile and non-fissile materials. Much of this ground-breaking work was accomplished in the mid-1950s when Cottrell was working at Birmingham University and later at Harwell Laboratory. It is interesting to relate the earlier progress in the 1950s to our present understanding of the phenomenon.

  10. Gas Diffusion in Metals: Fundamental Study of Helium-Point Defect Interactions in Iron and Kinetics of Hydrogen Desorption from Zirconium Hydride

    NASA Astrophysics Data System (ADS)

    Hu, Xunxiang

    The behavior of gaseous foreign species (e.g., helium and hydrogen), which are either generated, adsorbed or implanted within the structural materials (e.g., iron and zirconium) exposed to irradiation environments, is an important and largely unsolved topic, as they intensively interact with the irradiation-induced defects, or bond with the lattice atoms to form new compounds, and impose significant effects on their microstructural and mechanical properties in fission and fusion reactors. This research investigates two cases of gas diffusion in metals (i.e., the helium-point defect interactions in iron and kinetics of hydrogen desorption from zirconium hydride) through extensive experimental and modeling studies, with the objective of improving the understanding of helium effects on the microstructures of iron under irradiation and demonstrating the kinetics of hydrogen diffusion and precipitation behavior in zirconium that are crucial to predict cladding failures and hydride fuel performance. The study of helium effects in structural materials aims to develop a self-consistent, experimentally validated model of helium---point defect, defect cluster and intrinsic defects through detailed inter-comparisons between experimental measurements on helium ion implanted iron single crystals and computational models. The combination of thermal helium desorption spectrometry (THDS) experiment with the cluster dynamic model helps to reveal the influence of impurities on the energetics and kinetics of the He-defect interactions and to realize the identification of possible mechanisms governing helium desorption peaks. Positron annihilation spectroscopy is employed to acquire additional information on He-vacancy cluster evolution, which provides an opportunity to validate the model qualitatively. The inclusion of He---self-interstitial clusters extends the cluster dynamic model while MD simulations explore the effects of dislocation loops on helium clustering. In addition, the

  11. Changes in energy intake and cost of transport by skipjack tuna (Katsuwonus pelamis) during northward migration in the northwestern Pacific Ocean

    NASA Astrophysics Data System (ADS)

    Aoki, Yoshinori; Kitagawa, Takashi; Kiyofuji, Hidetada; Okamoto, Suguru; Kawamura, Tomohiko

    2017-06-01

    Energy intake during the northward migration of tagged juvenile skipjack tuna (Katsuwonus pelamis) was estimated using the heat increment of feeding (HIF) determined through peritoneal cavity temperature data acquired with an archival tag. The effectiveness of this method was confirmed by feeding experiments, even in a species without visceral heat exchangers. Applying these experimental results to the data from tagged fish in the wild revealed that the estimated energy intake of skipjack tuna was, on average, 2.2 times greater in temperate waters than in subtropical waters. This difference was likely due to the differences in the food supply between habitats. In contrast, the estimated energy cost of their daily travel distance decreased with northward migration. This result suggests that skipjack spend less energy in acquiring prey in temperate than in subtropical waters since prey are available in higher densities, thereby providing excess energy for growth or lipid reserves.

  12. Formation and Migration Energies of Interstitials in Silicon Under Strain Conditions

    NASA Technical Reports Server (NTRS)

    Halicioglu, Timur; Barnett, David M.

    1999-01-01

    Simulation calculations are conducted for Si substrates to analyze formation and diffusion energies of interstitials under strain condition using statics methods .based on a Stillinger-Weber type potential function. Defects in the vicinity of the surface region and in the bulk are examined, and the role played by compressive and tensile strains on the energetics of interstitials is investigated. Results indicate that strain alters defect energetics which, in turn, modifies their diffusion characteristics.

  13. Anisotropic Conjugated Polymer Chain Conformation Tailors the Energy Migration in Nanofibers.

    PubMed

    Camposeo, Andrea; Pensack, Ryan D; Moffa, Maria; Fasano, Vito; Altamura, Davide; Giannini, Cinzia; Pisignano, Dario; Scholes, Gregory D

    2016-11-30

    Conjugated polymers are complex multichromophore systems, with emission properties strongly dependent on the electronic energy transfer through active subunits. Although the packing of the conjugated chains in the solid state is known to be a key factor to tailor the electronic energy transfer and the resulting optical properties, most of the current solution-based processing methods do not allow for effectively controlling the molecular order, thus making the full unveiling of energy transfer mechanisms very complex. Here we report on conjugated polymer fibers with tailored internal molecular order, leading to a significant enhancement of the emission quantum yield. Steady state and femtosecond time-resolved polarized spectroscopies evidence that excitation is directed toward those chromophores oriented along the fiber axis, on a typical time scale of picoseconds. These aligned and more extended chromophores, resulting from the high stretching rate and electric field applied during the fiber spinning process, lead to improved emission properties. Conjugated polymer fibers are relevant to develop optoelectronic plastic devices with enhanced and anisotropic properties.

  14. Anisotropic Conjugated Polymer Chain Conformation Tailors the Energy Migration in Nanofibers

    PubMed Central

    2016-01-01

    Conjugated polymers are complex multichromophore systems, with emission properties strongly dependent on the electronic energy transfer through active subunits. Although the packing of the conjugated chains in the solid state is known to be a key factor to tailor the electronic energy transfer and the resulting optical properties, most of the current solution-based processing methods do not allow for effectively controlling the molecular order, thus making the full unveiling of energy transfer mechanisms very complex. Here we report on conjugated polymer fibers with tailored internal molecular order, leading to a significant enhancement of the emission quantum yield. Steady state and femtosecond time-resolved polarized spectroscopies evidence that excitation is directed toward those chromophores oriented along the fiber axis, on a typical time scale of picoseconds. These aligned and more extended chromophores, resulting from the high stretching rate and electric field applied during the fiber spinning process, lead to improved emission properties. Conjugated polymer fibers are relevant to develop optoelectronic plastic devices with enhanced and anisotropic properties. PMID:27933935

  15. Utilization Probability Map for Migrating Bald Eagles in Northeastern North America: A Tool for Siting Wind Energy Facilities and Other Flight Hazards

    PubMed Central

    Mojica, Elizabeth K.; Watts, Bryan D.; Turrin, Courtney L.

    2016-01-01

    Collisions with anthropogenic structures are a significant and well documented source of mortality for avian species worldwide. The bald eagle (Haliaeetus leucocephalus) is known to be vulnerable to collision with wind turbines and federal wind energy guidelines include an eagle risk assessment for new projects. To address the need for risk assessment, in this study, we 1) identified areas of northeastern North America utilized by migrating bald eagles, and 2) compared these with high wind-potential areas to identify potential risk of bald eagle collision with wind turbines. We captured and marked 17 resident and migrant bald eagles in the northern Chesapeake Bay between August 2007 and May 2009. We produced utilization distribution (UD) surfaces for 132 individual migration tracks using a dynamic Brownian bridge movement model and combined these to create a population wide UD surface with a 1 km cell size. We found eagle migration movements were concentrated within two main corridors along the Appalachian Mountains and the Atlantic Coast. Of the 3,123 wind turbines ≥100 m in height in the study area, 38% were located in UD 20, and 31% in UD 40. In the United States portion of the study area, commercially viable wind power classes overlapped with only 2% of the UD category 20 (i.e., the areas of highest use by migrating eagles) and 4% of UD category 40. This is encouraging because it suggests that wind energy development can still occur in the study area at sites that are most viable from a wind power perspective and are unlikely to cause significant mortality of migrating eagles. In siting new turbines, wind energy developers should avoid the high-use migration corridors (UD categories 20 & 40) and focus new wind energy projects on lower-risk areas (UD categories 60–100). PMID:27336482

  16. Utilization Probability Map for Migrating Bald Eagles in Northeastern North America: A Tool for Siting Wind Energy Facilities and Other Flight Hazards.

    PubMed

    Mojica, Elizabeth K; Watts, Bryan D; Turrin, Courtney L

    2016-01-01

    Collisions with anthropogenic structures are a significant and well documented source of mortality for avian species worldwide. The bald eagle (Haliaeetus leucocephalus) is known to be vulnerable to collision with wind turbines and federal wind energy guidelines include an eagle risk assessment for new projects. To address the need for risk assessment, in this study, we 1) identified areas of northeastern North America utilized by migrating bald eagles, and 2) compared these with high wind-potential areas to identify potential risk of bald eagle collision with wind turbines. We captured and marked 17 resident and migrant bald eagles in the northern Chesapeake Bay between August 2007 and May 2009. We produced utilization distribution (UD) surfaces for 132 individual migration tracks using a dynamic Brownian bridge movement model and combined these to create a population wide UD surface with a 1 km cell size. We found eagle migration movements were concentrated within two main corridors along the Appalachian Mountains and the Atlantic Coast. Of the 3,123 wind turbines ≥100 m in height in the study area, 38% were located in UD 20, and 31% in UD 40. In the United States portion of the study area, commercially viable wind power classes overlapped with only 2% of the UD category 20 (i.e., the areas of highest use by migrating eagles) and 4% of UD category 40. This is encouraging because it suggests that wind energy development can still occur in the study area at sites that are most viable from a wind power perspective and are unlikely to cause significant mortality of migrating eagles. In siting new turbines, wind energy developers should avoid the high-use migration corridors (UD categories 20 & 40) and focus new wind energy projects on lower-risk areas (UD categories 60-100).

  17. Point defects in hexagonal BN, BC{sub 3} and BC{sub x}N compounds studied by x-ray absorption near-edge structure

    SciTech Connect

    Caretti, Ignacio; Jimenez, Ignacio

    2011-07-15

    The generation of point defects in highly oriented pyrolytic boron nitride (HOPBN) after Ar{sup +} ion bombardment in ultrahigh vacuum and subsequent exposure to air was studied by angle-resolved x-ray absorption near edge structure (XANES). The pristine HOPBN showed well-oriented boron nitride (BN) basal planes parallel to the surface, with a negligible amount of defects. Amorphization of the BN structure took place after Ar{sup +} sputtering, as indicated by the broadening of the XANES spectra and significant decrease of the characteristic {pi}* states. Following air exposure, the XANES analysis revealed a spontaneous reorganization of the sample structure. The appearance of four new B1s {pi}* excitonic peaks indicates an oxygen decoration process of the nitrogen vacancies created by ion bombardment. A core-level shift model is presented to support this statement. This model is successfully extended to the case of oxygen substitutional defects in hexagonal BC{sub 3} and BC{sub x}N (0 < x < 4) materials, which can be applied to any B-based sp{sup 2}-bonded honeycomb structure.

  18. Direct correlation and strong reduction of native point defects and microwave dielectric loss in air-annealed (Ba,Sr)TiO{sub 3}

    SciTech Connect

    Zeng, Z. Q.; Podpirka, A.; Kirchoefer, S. W.; Asel, T. J.; Brillson, L. J.

    2015-05-04

    We report on the native defect and microwave properties of 1 μm thick Ba{sub 0.50}Sr{sub 0.50}TiO{sub 3} (BST) films grown on MgO (100) substrates by molecular beam epitaxy (MBE). Depth-resolved cathodoluminescence spectroscopy (DRCLS) showed high densities of native point defects in as-deposited BST films, causing strong subgap emission between 2.0 eV and 3.0 eV due to mixed cation V{sub C} and oxygen Vo vacancies. Post growth air anneals reduce these defects with 2.2, 2.65, and 3.0 eV V{sub O} and 2.4 eV V{sub C} intensities decreasing with increasing anneal temperature and by nearly two orders of magnitude after 950 °C annealing. These low-defect annealed BST films exhibited high quality microwave properties, including room temperature interdigitated capacitor tunability of 13% under an electric bias of 40 V and tan δ of 0.002 at 10 GHz and 40 V bias. The results provide a feasible route to grow high quality BST films by MBE through post-air annealing guided by DRCLS.

  19. Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics

    NASA Astrophysics Data System (ADS)

    Erbetta, Davide; Ricci, Davide; Pacchioni, Gianfranco

    2000-12-01

    Embedding methods specifically designed to treat large molecules with bulky ligands or in polar solvents are used to describe the electronic structure of point defects in the covalently bonded solids SiO2, Si3N4, and Si2N2O. The mechanical relaxation of the lattice around a given defect, in particular an anion vacancy or interstitial, is described using the ONIOM approach where the system is partitioned in two regions, the local defect treated at the gradient corrected DFT level, and the surrounding matrix treated with a semiempirical Hamiltonian. In this way clusters of 100 atoms and more are used to describe a portion of the solid of 10-15 Å of diameter. The long-range lattice polarization induced by a charged defect, a charged oxygen vacancy or a proton bound to O or N atoms, is estimated by means of the isodensity polarized continuum model, IPCM, and compared with the approximate Born's formula. The two simplified embedding schemes provide a simple way to improve cluster models of neutral and charged defects in covalent materials.

  20. Calculation of point defect concentration in Cu2ZnSnS4: Insights into the high-temperature equilibrium and quenching

    NASA Astrophysics Data System (ADS)

    Kosyak, V.; Postnikov, A. V.; Scragg, J.; Scarpulla, M. A.; Platzer-Björkman, C.

    2017-07-01

    Herein, we study the native point defect equilibrium in Cu2ZnSnS4 (CZTS) by applying a statistical thermodynamic model. The stable chemical-potential space (SCPS) of CZTS at an elevated temperature was estimated directly, on the basis of deviations from stoichiometry calculated for the different combinations of chemical potential of the components. We show that the SCPS is narrow due to high concentration of (" separators="|VCu --ZnC u + ) complex which is dominant over other complexes and isolated defects. The CZTS was found to have p-type conductivity for both stoichiometric and Cu-poor/Zn-rich composition. It is established that the reason for this is that the majority of donor-like ZnC u + antisites are involved in the formation of (" separators="|VCu --ZnC u + ) complex making CuZ n - dominant and providing p-type conductivity even for Cu-poor/Zn-rich composition. However, our calculation reveals that the hole concentration is almost insensitive to the variation of the chemical composition within the composition region of the single-phase CZTS due to nearly constant concentration of dominant charged defects. The calculations for the full equilibrium and quenching indicate that hole concentration is strongly dependent on the annealing temperature and decreases substantially after the drastic cooling. This means that the precise control of annealing temperature and post-annealing cooling rate are critical for tuning the electrical properties of CZTS.

  1. Point defects and p-type conductivity in Zn{sub 1–x}Mn{sub x}GeAs{sub 2}

    SciTech Connect

    Kilanski, L.; Podgórni, A.; Dynowska, E.; Dobrowolski, W.

    2014-07-14

    Positron annihilation spectroscopy is used to study point defects in Zn{sub 1–x}Mn{sub x}GeAs{sub 2} crystals with low Mn content 0≤x≤0.042 with disordered zincblende and chalcopyrite structure. The role of negatively charged vacancies and non-open-volume defects is discussed with respect to the high p-type conductivity with carrier concentration 10{sup 19}≤p≤10{sup 21}cm{sup −3} in our samples. Neutral As vacancies, together with negatively charged Zn vacancies and non-open-volume defects with concentrations around 10{sup 16}−10{sup 18}cm{sup −3}, are observed to increase with increasing Mn content in the alloy. The observed concentrations of defects are not sufficient to be responsible for the strong p-type conductivity of our crystals. Therefore, we suggest that other types of defects, such as extended defects, have a strong influence on the conductivity of Zn{sub 1–x}Mn{sub x}GeAs{sub 2} crystals.

  2. Point defects in Cu2ZnSnSe4(CZTSe): Resonant X-ray diffraction study of the low-temperature order/disorder transition

    DOE PAGES

    Schelhas, L. T.; Stone, K. H.; Harvey, S. P.; ...

    2017-07-25

    We report that the interest in Cu2ZnSn(S,Se)4 (CZTS) for photovoltaic applications is motivated by similarities to Cu(In,Ga)Se2 while being comprised of non-toxic and earth abundant elements. However, CZTS suffers from a Voc deficit, where the Voc is much lower than expected based on the band gap, which may be the result of a high concentration of point-defects in the CZTS lattice. Recently, reports have observed a low-temperature order/disorder transition by Raman and optical spectroscopies in CZTS films and is reported to describe the ordering of Cu and Zn atoms in the CZTS crystal structure. To directly determine the level ofmore » Cu/Zn ordering, we have used resonant-XRD, a site, and element specific probe of long range order. We used CZTSe films annealed just below and quenched from just above the transition temperature; based on previous work, the Cu and Zn should be ordered and highly disordered, respectively. Our data show that there is some Cu/Zn ordering near the low temperature transition but significantly less than high chemical order expected from Raman. Finally, to understand both our resonant-XRD results and the Raman results, we present a structural model that involves antiphase domain boundaries and accommodates the excess Zn within the CZTS lattice.« less

  3. On the application of the weak-beam technique to the determination of the sizes of small point-defect clusters in ion-irradiated copper.

    SciTech Connect

    Jenkins, M. L.

    1998-10-30

    We have made an analysis of the conditions necessary for the successful use of the weak-beam technique for identifying and characterizing small point-defect clusters in ion-irradiated copper. The visibility of small defects was found to depend only weakly on the magnitude of the beam-convergence. In general, the image sizes of small clusters were found to be most sensitive to the magnitude of Sa with the image sizes of some individual defects changing by large amounts with changes as small as 0.025 nm{sup {minus}1}. The most reliable information on the true defect size is likely to be obtained by taking a series of 5-9 micrographs with a systematic variation of deviation parameter from 0.2-0.3 nm{sup {minus}1}. This procedure allows size information to be obtained down to a resolution limit of about 0.5 nm for defects situated throughout a foil thickness of 60 nm. The technique has been applied to the determination of changes in the sizes of small defects produced by a low-temperature in-situ irradiation and annealing experiment.

  4. New insights on P-related paramagnetic point defects in irradiated phosphate glasses: Impact of glass network type and irradiation dose

    SciTech Connect

    Pukhkaya, V.; Ollier, N.; Trompier, F.

    2014-09-28

    P-related paramagnetic point defects were studied in irradiated Yb-doped phosphate glasses by electron paramagnetic resonance spectroscopy (X and Q-bands). A strong impact of the glass network type on the defect nature is shown. In all glasses, r-POHC defects formation is in strong correlation with Q{sup 2} tetrahedra amount supporting the structure of r-POHC. Ultra-phosphate glasses contain the larger defect type: Peroxy radicals, P{sub 1}, P{sub 2}, and P{sub 4} defects whose formation is linked to Q{sup 3} tetrahedra presence. In meta-phosphate and poly-phosphate glasses, peroxy radicals appear with r-POHC thermal recovery. In meta-phosphate glasses, a combination of P{sub 1} and P{sub 3} defects was evidenced for the first time, whereas in poly-phosphate glasses, only P{sub 3} defects were identified. Dose effect as well as defect recovery were analyzed.

  5. Long-Range Energy Transfer and Singlet-Exciton Migration in Working Organic Light-Emitting Diodes

    NASA Astrophysics Data System (ADS)

    Ingram, Grayson L.; Nguyen, Carmen; Lu, Zheng-Hong

    2016-06-01

    Rapid industrialization of organic light-emitting devices for flat-panel displays and solid-state lighting makes a deep understanding of device physics more desirable than ever. Developing reliable experimental techniques to measure fundamental physical properties such as exciton diffusion lengths is a vital part of developing device physics. In this paper, we present a study of exciton diffusion and long-range energy transfer in working organic light-emitting devices, and a study of the interplay between these two tangled processes through both experimental probes and simulations. With the inclusion of multiple factors including long-range energy transfer, exciton boundary conditions, and the finite width of the exciton generation zone, we quantify exciton migration based on emission characteristics from rubrene sensing layers placed in working organic light-emitting devices. This comprehensive analysis is found to be essential to accurately measuring exciton diffusion length, and in the present case the measured singlet-exciton diffusion length in the archetype material 4' -bis(carbazol-9-yl)biphenyl is 4.3 ±0.3 nm with a corresponding diffusivity of (2.6 ±0.3 )×10-4 cm2/s .

  6. Photoinduced structuring and energy migration in ensembles of three-level centers upon saturation

    SciTech Connect

    Asenchik, O.D.; Mogil`nyi, V.V.

    1995-11-01

    The saturation process is considered in ensembles of three-level absorbing centers between which nonradiative energy transfer occurs. Equations are obtained describing photoinduced stationary pair correlations in the arrangement of centers in different states. The equations are used for studies of space-disordered and translational-invariant ensembles. The tendency for space structuring in the form of separation of compact groups of centers in the ground state is found. The effect of material diffusion on this process is considered. 11 refs., 2 figs.

  7. On the analyses of fluorescence depolarisation data in the presence of electronic energy migration. Part II: Applying and evaluating two-photon excited fluorescence.

    PubMed

    Opanasyuk, Oleg; Mikaelsson, Therese; Ryderfors, Linus; Mukhtar, Emad; Johansson, Lennart B-Å

    2012-02-14

    Electronic energy migration within a bifluorophoric molecule has been studied by time-resolved two-photon excited (TPE) fluorescence depolarisation experiments. Data were analysed by using a recently developed quantitative approach [O. Opanasyuk and L. B.-Å. Johansson, On the Analyses of Fluorescence Depolarisation Data in the Presence of Electronic Energy Migration. Part I: Theory and General Description, Phys. Chem. Chem. Phys., submitted]. The energy migration occurs between the 9-anthrylmethyl groups of the bifluorophoric molecule, bis-(9-anthrylmethylphosphonate) bisteroid. These groups undergo local reorientations, while overall tumbling of the bisteroid is strongly hampered in the used viscous solvent, 1,2-propanediol. To solely obtain information about local reorientations of the 9-anthrylmethyl group, also the mono-(9-anthrylmethylphosphonate) bisteroid was studied, which enabled modelling of the ordering potential shape. The analysis of data is partly performed in the Fourier domain and the best-fit parameters are determined by using an approach based on a Genetic Algorithm. The energy migration process was described by an extended Förster theory (EFT). A reasonable value of the distance between the 9-anthrylmethyl groups, as well as for the mutual orientation of the ordering potentials, is found. Furthermore, values of the two-photon tensor components were obtained.

  8. Evaluation of energy expenditure in adult spring Chinook salmon migrating upstream in the Columbia River Basin: an assessment based on sequential proximate analysis

    USGS Publications Warehouse

    Mesa, M.G.; Magie, C.D.

    2006-01-01

    The upstream migration of adult anadromous salmonids in the Columbia River Basin (CRB) has been dramatically altered and fish may be experiencing energetically costly delays at dams. To explore this notion, we estimated the energetic costs of migration and reproduction of Yakima River-bound spring Chinook salmon Oncorhynchus tshawytscha using a sequential analysis of their proximate composition (i.e., percent water, fat, protein, and ash). Tissues (muscle, viscera, and gonad) were sampled from fish near the start of their migration (Bonneville Dam), at a mid point (Roza Dam, 510 km upstream from Bonneville Dam) and from fresh carcasses on the spawning grounds (about 100 km above Roza Dam). At Bonneville Dam, the energy reserves of these fish were remarkably high, primarily due to the high percentage of fat in the muscle (18-20%; energy content over 11 kJ g-1). The median travel time for fish from Bonneville to Roza Dam was 27 d and ranged from 18 to 42 d. Fish lost from 6 to 17% of their energy density in muscle, depending on travel time. On average, fish taking a relatively long time for migration between dams used from 5 to 8% more energy from the muscle than faster fish. From the time they passed Bonneville Dam to death, these fish, depending on gender, used 95-99% of their muscle and 73-86% of their viscera lipid stores. Also, both sexes used about 32% of their muscular and very little of their visceral protein stores. However, we were unable to relate energy use and reproductive success to migration history. Our results suggest a possible influence of the CRB hydroelectric system on adult salmonid energetics.

  9. Superiority of DFT+U with non-linear core correction for open-shell binary rare-earth metal oxides: a case study of native point defects in cerium oxides

    NASA Astrophysics Data System (ADS)

    Huang, Bolong

    2014-09-01

    We successfully proposed a newly corrected density functional theory plus Hubbard U parameter (DFT + U) based on partial core correction on the orbitals within norm-conserving lanthanide atomic pseudopotentials. A related and comprehensive investigation of native point defects in cerium oxides has also been performed as an examine by practice.

  10. EPR and ENDOR studies of point defects in the nonlinear optical crystals rubidium titanium oxide phosphate and potassium titanium oxide arsenate

    NASA Astrophysics Data System (ADS)

    Jiang, Yongquan

    Four studies of point defects RbTiOPO4 and KTiOAsO4 crystals are described in this dissertation. In the first study, electron paramagnetic resonance (EPR) and electronnuclear double resonance (ENDOR) are used to characterize the complex hyperfine patterns exhibited by the primary radiation-induced trapped hole center in single crystals of RbTiOPO4 (commonly referred to as RTP). These defects are produced at 77 K by irradiating with x rays, and they are destroyed by raising the temperature above approximately 170 K. In this center, the hole resides on a bridging oxygen ion located between two titanium ions and is stabilized by a nearby rubidium vacancy. Hyperfine splittings from interactions with one rubidium neighbor and one phosphorus neighbor are resolved in the EPR spectra. The ENDOR spectra show one larger phosphorus interaction and four smaller phosphorus interactions. Principal values and principal axis directions for this larger phosphorus interaction are obtained from the ENDOR angular dependence. In the second study, the dominant Ti3+ trapped electron center in flux-grown RbTiOPO4 crystals is characterized using EPR and ENDOR. This center is produced during an x-ray irradiation at room temperature when a Ti4+ ion traps an electron and becomes a Ti3+ ion, and it is best studied in the 30 to 40 K range. The EPR spectrum contains a three-line hyperfine pattern from two nearly equivalent neighboring 31P nuclei, along with hyperfine lines from the 47,49Ti nuclei. The g matrix, determined from the angular dependence of the EPR spectrum, has principal values of 1.819, 1.889, and 1.947. Hyperfine matrices for four 31P nuclei are obtained from the angular dependence of the ENDOR spectrum (two of these are resolved in the EPR spectrum). The proposed model for this defect is a Ti3+ ion adjacent to an oxygen vacancy. Analogies are made to a similar Ti3+ center in KTiOPO4 (KTP) crystals. In the third study, the primary trapped hole and trapped electron centers in

  11. Decreased stage migration rate of early gastric cancer with a new reconstruction algorithm using dual-energy CT images: a preliminary study.

    PubMed

    Shi, Cen; Zhang, Huan; Yan, Jing; Wang, Baisong; Du, Lianjun; Pan, Zilai; Yan, Fuhua

    2017-02-01

    To evaluate the potential value of advanced monoenergetic images (AMEIs) on early gastric cancer (EGC) using dual-energy CT (DECT). 31 EGC patients (19 men, 12 women; age range, 38-81 years; mean age, 57.19 years) were retrospectively enrolled in this study. Conventionally reconstructed polyenergetic images (PEIs) at 120 kV and virtual monoenergetic images (MEIs) and AMEIs at six different kiloelectron volt (keV) levels (from 40 to 90 keV) were evaluated from the 100 and Sn 140 kV dual energy image data, respectively. The visibility and stage migration of EGC for all three image data sets were evaluated and statistically analyzed. The objective and subjective image qualities were also evaluated. AMEIs at 40 keV showed the best visibility (80.7 %) and the lowest stage migration (35.5 %) for EGC. The stage migration for AMEIs at 40 keV was significantly lower than that for PEIs (p = 0.026). AMEIs at 40 keV had statistically higher CNR in the arterial and portal phases, gastric-specific diagnostic performance and visual sharpness compared with other AMEIs, MEIs and PEIs (all p < 0.05). AMEIs at 40 keV with MPR increase the CNR of EGC and thus potentially lower the stage migration of EGC. • AMEIs benefits from the recombination of low-keV images and medium energies. • AMEIs could receive better CNR results than MEIs. • AMEIs at 40 keV potentially lower the stage migration of EGC.

  12. Migration of Energy

    DTIC Science & Technology

    1962-02-21

    as a retosurt of e the pauto der-c ,ns- tion N C /i""" •C C N H ,. H However, there were no experimental evidences In favor of this 1theory...ika~o -td: * eauhu of t1ht transfe of oleatrot.,, Aa~ rout &M.’&~ phxzom. on ea r vibrbiatkian W-t~oseo@ e " Wo high -efco!n of cor~at prcac *that tabs...2 atolutoms~ conb~ln lvc in~ the dl-. iml tr’±vaz~nt -form. ’ikil f OM’iscnaatl e %-wwU t k ote.fxsuaytm 3e~1± 4 e **.,ftarox#rops~ns a arg

  13. North Atlantic blue and fin whales suspend their spring migration to forage in middle latitudes: building up energy reserves for the journey?

    PubMed

    Silva, Mónica A; Prieto, Rui; Jonsen, Ian; Baumgartner, Mark F; Santos, Ricardo S

    2013-01-01

    The need to balance energy reserves during migration is a critical factor for most long-distance migrants and an important determinant of migratory strategies in birds, insects and land mammals. Large baleen whales migrate annually between foraging and breeding sites, crossing vast ocean areas where food is seldom abundant. How whales respond to the demands and constraints of such long migrations remains unknown. We applied a behaviour discriminating hierarchical state-space model to the satellite tracking data of 12 fin whales and 3 blue whales tagged off the Azores, to investigate their movements, behaviour (transiting and area-restricted search, ARS) and daily activity cycles during the spring migration. Fin and blue whales remained at middle latitudes for prolonged periods, spending most of their time there in ARS behaviour. While near the Azores, fin whale ARS behaviour occurred within a restricted area, with a high degree of overlap among whales. There were noticeable behavioural differences along the migratory pathway of fin whales tracked to higher latitudes: ARS occurred only in the Azores and north of 56°N, whereas in between these areas whales travelled at higher overall speeds while maintaining a nearly direct trajectory. This suggests fin whales may alternate periods of active migration with periods of extended use of specific habitats along the migratory route. ARS behaviour in blue whales occurred over a much wider area as whales slowly progressed northwards. The tracks of these whales terminated still at middle latitudes, before any behavioural switch was detected. Fin whales exhibited behavioural-specific diel rhythms in swimming speed but these varied significantly between geographic areas, possibly due to differences in the day-night cycle across areas. Finally, we show a link between fin whales seen in the Azores and those summering in eastern Greenland-western Iceland along a migratory corridor located in central Atlantic waters.

  14. North Atlantic Blue and Fin Whales Suspend Their Spring Migration to Forage in Middle Latitudes: Building up Energy Reserves for the Journey?

    PubMed Central

    Silva, Mónica A.; Prieto, Rui; Jonsen, Ian; Baumgartner, Mark F.; Santos, Ricardo S.

    2013-01-01

    The need to balance energy reserves during migration is a critical factor for most long-distance migrants and an important determinant of migratory strategies in birds, insects and land mammals. Large baleen whales migrate annually between foraging and breeding sites, crossing vast ocean areas where food is seldom abundant. How whales respond to the demands and constraints of such long migrations remains unknown. We applied a behaviour discriminating hierarchical state-space model to the satellite tracking data of 12 fin whales and 3 blue whales tagged off the Azores, to investigate their movements, behaviour (transiting and area-restricted search, ARS) and daily activity cycles during the spring migration. Fin and blue whales remained at middle latitudes for prolonged periods, spending most of their time there in ARS behaviour. While near the Azores, fin whale ARS behaviour occurred within a restricted area, with a high degree of overlap among whales. There were noticeable behavioural differences along the migratory pathway of fin whales tracked to higher latitudes: ARS occurred only in the Azores and north of 56°N, whereas in between these areas whales travelled at higher overall speeds while maintaining a nearly direct trajectory. This suggests fin whales may alternate periods of active migration with periods of extended use of specific habitats along the migratory route. ARS behaviour in blue whales occurred over a much wider area as whales slowly progressed northwards. The tracks of these whales terminated still at middle latitudes, before any behavioural switch was detected. Fin whales exhibited behavioural-specific diel rhythms in swimming speed but these varied significantly between geographic areas, possibly due to differences in the day-night cycle across areas. Finally, we show a link between fin whales seen in the Azores and those summering in eastern Greenland-western Iceland along a migratory corridor located in central Atlantic waters. PMID:24116112

  15. State transition analysis of spontaneous branch migration of the Holliday junction by photon-based single-molecule fluorescence resonance energy transfer.

    PubMed

    Okamoto, Kenji; Sako, Yasushi

    2016-02-01

    Branch migration of Holliday junction (HJ) DNA in solution is a spontaneous conformational change between multiple discrete states. We applied single-molecule fluorescence resonance energy transfer (smFRET) measurement to three-state branch migration. The photon-based variational Bayes-hidden Markov model (VB-HMM) method was applied to fluorescence signals to reproduce the state transition trajectories and evaluate the transition parameters, such as transition rate. The upper limit of time resolution suggested in simulation was nearly achieved for the state dynamics with relatively small FRET changes, and the distinctions in the populations of different states were successfully retrieved. We also discuss the suitability of the HJ as a standard sample for smFRET dynamics measurements and data analysis.

  16. Cell Migration

    PubMed Central

    Trepat, Xavier; Chen, Zaozao; Jacobson, Ken

    2015-01-01

    Cell migration is fundamental to establishing and maintaining the proper organization of multicellular organisms. Morphogenesis can be viewed as a consequence, in part, of cell locomotion, from large-scale migrations of epithelial sheets during gastrulation, to the movement of individual cells during development of the nervous system. In an adult organism, cell migration is essential for proper immune response, wound repair, and tissue homeostasis, while aberrant cell migration is found in various pathologies. Indeed, as our knowledge of migration increases, we can look forward to, for example, abating the spread of highly malignant cancer cells, retarding the invasion of white cells in the inflammatory process, or enhancing the healing of wounds. This article is organized in two main sections. The first section is devoted to the single-cell migrating in isolation such as occurs when leukocytes migrate during the immune response or when fibroblasts squeeze through connective tissue. The second section is devoted to cells collectively migrating as part of multicellular clusters or sheets. This second type of migration is prevalent in development, wound healing, and in some forms of cancer metastasis. PMID:23720251

  17. The effect of the transformation of point defects under Joule heating on efficiency of LEDs with InGaN/GaN quantum wells

    NASA Astrophysics Data System (ADS)

    Bochkareva, N. I.; Ivanov, A. M.; Klochkov, A. V.; Tarala, V. A.; Shreter, Yu. G.

    2016-11-01

    It is shown that a short-time Joule heating of the active region of light-emitting diodes with InGaN/GaN quantum wells up to 125°C at a current density of 150 A/cm2 stimulates changes in the energy spectrum of defect states in the energy gap of GaN and leads to an increase in the quantum efficiency.

  18. Enhanced Upconversion Luminescence in Yb3+/Tm3+-Codoped Fluoride Active Core/Active Shell/Inert Shell Nanoparticles through Directed Energy Migration

    PubMed Central

    Qiu, Hailong; Yang, Chunhui; Shao, Wei; Damasco, Jossana; Wang, Xianliang; Ågren, Hans; Prasad, Paras N.; Chen, Guanying

    2014-01-01

    The luminescence efficiency of lanthanide-doped upconversion nanoparticles is of particular importance for their embodiment in biophotonic and photonic applications. Here, we show that the upconversion luminescence of typically used NaYF4:Yb3+30%/Tm3+0.5% nanoparticles can be enhanced by ~240 times through a hierarchical active core/active shell/inert shell (NaYF4:Yb3+30%/Tm3+0.5%)/NaYbF4/NaYF4 design, which involves the use of directed energy migration in the second active shell layer. The resulting active core/active shell/inert shell nanoparticles are determined to be about 11 times brighter than that of well-investigated (NaYF4:Yb3+30%/Tm3+0.5%)/NaYF4 active core/inert shell nanoparticles when excited at ~980 nm. The strategy for enhanced upconversion in Yb3+/Tm3+-codoped NaYF4 nanoparticles through directed energy migration might have implications for other types of lanthanide-doped upconversion nanoparticles. PMID:28348285

  19. Short range atomic migration in amorphous silicon

    SciTech Connect

    Strauß, F. Jerliu, B.; Geue, T.; Stahn, J.; Schmidt, H.

    2016-05-07

    Experiments on self-diffusion in amorphous silicon between 400 and 500 °C are presented, which were carried out by neutron reflectometry in combination with {sup 29}Si/{sup nat}Si isotope multilayers. Short range diffusion is detected on a length scale of about 2 nm, while long range diffusion is absent. Diffusivities are in the order of 10{sup −19}–10{sup −20} m{sup 2}/s and decrease with increasing annealing time, reaching an undetectable low value for long annealing times. This behavior is strongly correlated to structural relaxation and can be explained as a result of point defect annihilation. Diffusivities for short annealing times of 60 s follow the Arrhenius law with an activation enthalpy of (0.74 ± 0.21) eV, which is interpreted as the activation enthalpy of Si migration.

  20. Kinetics of nonstationary migration-accelerated energy transfer in a solid body doped with rare-earth and transition-metal ions

    NASA Astrophysics Data System (ADS)

    Glushkov, N. A.

    2014-05-01

    The kinetics of migration-accelerated energy transfer is studied in systems based on a massive crystal and a sample consisting of spherical nanoparticles up to and including four or five orders of magnitude of the kinetic expulsion depth for the case of donor excitation by a short (τpulse < τ D ) pulse under the action of a multipole mechanism of donor-donor and donor-acceptor energy transfer. The susceptibility of the chosen systems to the implementation of the "jump" mechanism of excitation transfer in them is estimated. It is shown that the nonstationary mechanism of excitation transfer is implemented in the chosen systems based on a sample consisting of nanoparticles.

  1. Photophysics of conjugated polymers: interplay between Förster energy migration and defect concentration in shaping a photochemical funnel in PPV.

    PubMed

    Saini, Sangeeta; Bagchi, Biman

    2010-07-21

    Recent single molecule experiments have suggested the existence of a photochemical funnel in the photophysics of conjugated polymers, like poly[2-methoxy-5-(2'-ethylhexyl)oxy-1,4-phenylenevinylene] (MEH-PPV). The funnel is believed to be a consequence of the presence of conformational or chemical defects along the polymer chain and efficient non-radiative energy transfer among different chromophore segments. Here we address the effect of the excitation energy dynamics on the photophysics of PPV. The PPV chain is modeled as a polymer with the length distribution of chromophores given either by a Gaussian or by a Poisson distribution. We observe that the Poisson distribution of the segment lengths explains the photophysics of PPV better than the Gaussian distribution. A recently proposed version of an extended 'particle-in-a-box' model is used to calculate the exciton energies and the transition dipole moments of the chromophores, and a master equation to describe the excitation energy transfer among different chromophores. The rate of energy transfer is assumed to be given here, as a first approximation, by the well-known Förster expression. The observed excitation population dynamics confirms the photochemical funneling of excitation energy from shorter to longer chromophores of the polymer chain. The time scale of spectral shift and energy transfer for our model polymer, with realistic values of optical parameters, is in the range of 200-300 ps. We find that the excitation energy may not always migrate towards the longest chromophore segments in the polymer chain as the efficiency of energy transfer between chromophores depends on the separation distance between the two and their relative orientation.

  2. 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.

  3. A Pluridisciplinary Study of the Impact of Future Ice Sheets Instability on Sea Level Rise, Climate Changes, Migrations and Energy Supply

    NASA Astrophysics Data System (ADS)

    Ramstein, G.; Defrance, D.; Dumas, C.; Charbit, S.; Gemenne, F.; Vanderlinden, J. P.; Bouneau, S.; David, S.

    2014-12-01

    From paleoclimate data and GCM models simulations, we learnt that, when ice sheets are unstable, they produce large surges of icebergs that cover North Atlantic and produce global climate instability through atmosphere and ocean dynamics. Indeed, these instabilities are associated with a cold (glacial) context. In a warming world, it appears that the two remaining ice sheets (Antarctica and Greenland) are becoming unstable. The probability of abrupt ice sheet changes is therefore to be investigated. In comparison with predicted AR5 sea level rise (SLR) (28 to 82 cm), such a fast melting could add a contribution of 2 to 5 meters, which corresponds to the sea level rise estimate of glacial instability (Heinrich events). The aim of this presentation is to describe consistent sea level and climate simulations. We define 3 scenarios, the sea level rise is produced by the melting of about third of the Greenland, or the disappearance of West Antarctica, or finally a mixture of both ice sheets melting. We first analyze, using IPSL OAGCM, the climatic impact. Indeed, superimposed to direct sea level rise, climate changes has drastic consequences in North Atlantic (Europe and east of North America) due to the thermohaline circulation breakdown. Moreover, when freshwater is injected into North Atlantic, far field effects on the location and amplitude of Asian Monsoon have been shown with its drastic decrease. The second step of this multidisciplinary study is to quantify the impact of the sea level rise and the climatic changes on populations migration, with a focus on Southern Asia with a prospective migration of several hundreds of people. In a third step, we intend to simulate the reorganization of power supply to adapt to the expected new distribution of population, using a quantitative energy model (COSIME). Here, we show the climate response to the 3 investigated climate scenarios and the response in terms of migration, which is huge due to the very large part of the

  4. Demonstration of Temperature Dependent Energy Migration in Dual-Mode YVO4: Ho3+/Yb3+ Nanocrystals for Low Temperature Thermometry

    PubMed Central

    Kumar Mahata, Manoj; Koppe, Tristan; Kumar, Kaushal; Hofsäss, Hans; Vetter, Ulrich

    2016-01-01

    A dual mode rare-earth based vanadate material (YVO4: Ho3+/Yb3+), prepared through ethylene glycol assisted hydrothermal method, demonstrating both downconversion and upconversion, along with systematic investigation of the luminescence spectroscopy within 12–300 K is presented herein. The energy transfer processes have been explored via steady-state and time-resolved spectroscopic measurements and explained in terms of rate equation description and temporal evolution below room temperature. The maximum time for energy migration from host to rare earth (Ho3+) increases (0.157 μs to 0.514 μs) with the material’s temperature decreasing from 300 K to 12 K. The mechanism responsible for variation of the transients’ character is discussed through thermalization and non-radiative transitions in the system. More significantly, the temperature of the nanocrystals was determined using not only the thermally equilibrated radiative intra-4f transitions of Ho3+ but also the decay time and rise time of vanadate and Ho3+ energy levels. Our studies show that the material is highly suitable for temperature sensing below room temperature. The maximum relative sensor sensitivity using the rise time of Ho3+ energy level (5F4/5S2) is 1.35% K−1, which is the highest among the known sensitivities for luminescence based thermal probes. PMID:27805060

  5. Demonstration of Temperature Dependent Energy Migration in Dual-Mode YVO4: Ho3+/Yb3+ Nanocrystals for Low Temperature Thermometry

    NASA Astrophysics Data System (ADS)

    Kumar Mahata, Manoj; Koppe, Tristan; Kumar, Kaushal; Hofsäss, Hans; Vetter, Ulrich

    2016-11-01

    A dual mode rare-earth based vanadate material (YVO4: Ho3+/Yb3+), prepared through ethylene glycol assisted hydrothermal method, demonstrating both downconversion and upconversion, along with systematic investigation of the luminescence spectroscopy within 12–300 K is presented herein. The energy transfer processes have been explored via steady-state and time-resolved spectroscopic measurements and explained in terms of rate equation description and temporal evolution below room temperature. The maximum time for energy migration from host to rare earth (Ho3+) increases (0.157 μs to 0.514 μs) with the material’s temperature decreasing from 300 K to 12 K. The mechanism responsible for variation of the transients’ character is discussed through thermalization and non-radiative transitions in the system. More significantly, the temperature of the nanocrystals was determined using not only the thermally equilibrated radiative intra-4f transitions of Ho3+ but also the decay time and rise time of vanadate and Ho3+ energy levels. Our studies show that the material is highly suitable for temperature sensing below room temperature. The maximum relative sensor sensitivity using the rise time of Ho3+ energy level (5F4/5S2) is 1.35% K‑1, which is the highest among the known sensitivities for luminescence based thermal probes.

  6. Applying fractal dimensions and energy-budget analysis to characterize fracturing processes during magma migration and eruption: 2011-2012 El Hierro (Canary Islands) submarine eruption

    NASA Astrophysics Data System (ADS)

    López, Carmen; Martí, Joan; Abella, Rafael; Tarraga, Marta

    2014-05-01

    The impossibility of observing magma migration inside the crust obliges us to rely on geophysical data and mathematical modelling to interpret precursors and to forecast volcanic eruptions. Of the geophysical signals that may be recorded before and during an eruption, deformation and seismicity are two of the most relevant as they are directly related to its dynamic. The final phase of the unrest episode that preceded the 2011-2012 eruption on El Hierro (Canary Islands) was characterized by local and accelerated deformation and seismic energy release indicating an increasing fracturing and a migration of the magma. Application of time varying fractal analysis to the seismic data and the characterization of the seismicity pattern and the strain and the stress rates allow us to identify different stages in the source mechanism and to infer the geometry of the path used by the magma and associated fluids to reach the Earth's surface. The results obtained illustrate the relevance of such studies to understanding volcanic unrest and the causes that govern the initiation of volcanic eruptions.

  7. Applying Fractal Dimensions and Energy-Budget Analysis to Characterize Fracturing Processes During Magma Migration and Eruption: 2011-2012 El Hierro (Canary Islands) Submarine Eruption

    NASA Astrophysics Data System (ADS)

    López, Carmen; Martí, Joan; Abella, Rafael; Tarraga, Marta

    2014-07-01

    The impossibility of observing magma migration inside the crust obliges us to rely on geophysical data and mathematical modelling to interpret precursors and to forecast volcanic eruptions. Of the geophysical signals that may be recorded before and during an eruption, deformation and seismicity are two of the most relevant as they are directly related to its dynamic. The final phase of the unrest episode that preceded the 2011-2012 eruption on El Hierro (Canary Islands) was characterized by local and accelerated deformation and seismic energy release indicating an increasing fracturing and a migration of the magma. Application of time varying fractal analysis to the seismic data and the characterization of the seismicity pattern and the strain and the stress rates allow us to identify different stages in the source mechanism and to infer the geometry of the path used by the magma and associated fluids to reach the Earth's surface. The results obtained illustrate the relevance of such studies to understanding volcanic unrest and the causes that govern the initiation of volcanic eruptions.

  8. Point defects as a test ground for the local density approximation +U theory: Mn, Fe, and V{sub Ga} in GaN

    SciTech Connect

    Volnianska, O.; Zakrzewski, T.; Boguslawski, P.

    2014-09-21

    Electronic structure of the Mn and Fe ions and of the gallium vacancy V{sub Ga} in GaN was analysed within the GGA + U approach. First, the +U term was treated as a free parameter, and applied to p(N), d(Mn), and d(Fe). The band gap of GaN is reproduced for U(N) ≈ 4 eV. The electronic structure of defect states was found to be more sensitive to the value of U than that of the bulk states. Both the magnitude and the sign of the U-induced energy shifts of levels depend on occupancies, and thus on the defect charge state. The energy shifts also depend on the hybridization between defect and host states, and thus are different for different level symmetries. In the case of V{sub Ga}, these effects lead to stabilization of spin polarization and the “negative-U{sub eff}” behavior. The values of Us were also calculated using the linear response approach, which gives U(Fe) ≈ U(Mn) ≈ 4 eV. This reproduces well the results of previous hybrid functionals calculations. However, the best agreement with the experimental data is obtained for vanishing or even negative U(Fe) and U(Mn)

  9. Energy migration in allophycocyanin-B trimer with a linker polypeptide: analysis by the principal multi-component spectral estimation (PMSE) method.

    PubMed

    Yamazaki, T; Nishimura, Y; Yamazaki, I; Hirano, M; Matsuura, K; Shimada, K; Mimuro, M

    1994-10-10

    Energy migration processes in allophycocyanin-B trimer with a linker polypeptide were analyzed using the principal multi-component spectral estimation (PMSE) method, which does not require assumption of component number, decay function, or the spectral band shape. We determined the number of spectral components showing independent kinetic behavior by the eigen-value of an auto-correlation matrix, and further the spectra of the components and their rise and decay curves. Two decay components were resolved at 20 degrees C: one corresponded to the decay of one type of beta-84 chromophore, and the other to the decay from the thermally equilibrated state between another type of beta-84 chromophore and the alpha-allophycocyanin B chromophore. An additional slow decay process was resolved at -196 degrees C. We also compared the component spectra obtained using the PMSE method with the decay-associated spectra obtained using the global analysis.

  10. Controlling metastable native point-defect populations in Cu(In,Ga)Se2 and Cu2ZnSnSe4 materials and solar cells through voltage-bias annealing

    NASA Astrophysics Data System (ADS)

    Teeter, G.; Harvey, S. P.; Johnston, S.

    2017-01-01

    This contribution describes the influence of low-temperature annealing with and without applied voltage bias on thin-film Cu2ZnSnSe4 (CZTSe), Cu(In,Ga)Se2 (CIGS), and CdS material properties and solar cell performance. To quantify the effects of cation disorder on CZTSe device performance, completed devices were annealed under open-circuit conditions at various temperatures from 110 °C to 215 °C and subsequently quenched. Measurements on these devices document systematic, reversible changes in solar-cell performance consistent with a reduction in CZTSe band tails at lower annealing temperatures. CIGS and CZTSe solar cells were also annealed at various temperatures (200 °C for CIGS and 110 °C-215 °C for CZTSe) and subsequently quenched with continuously applied voltage bias to explore the effects of non-equilibrium annealing conditions. For both absorbers, large reversible changes in device characteristics correlated with the magnitude and sign of the applied voltage bias were observed. For CZTSe devices, the voltage-bias annealing (VBA) produced reversible changes in open-circuit voltage (VOC) from 289 meV to 446 meV. For CIGS solar cells, even larger changes were observed in device performance: photovoltaic (PV) conversion efficiency of the CIGS device varied from below 3% to above 15%, with corresponding changes in CIGS hole density of about three orders of magnitude. Findings from these VBA experiments are interpreted in terms of changes to the metastable point-defect populations that control key properties in the absorber layers, and in the CdS buffer layer. Computational device modeling was performed to assess the impacts of cation disorder on the CZTSe VOC deficit, and to elucidate the effects of VBA treatments on metastable point defect populations in CZTSe, CIGS, and CdS. Results indicate that band tails impose important limitations on CZTSe device performance. Device modeling results also indicate that non-equilibrium processing conditions including

  11. Controlling Metastable Native Point-Defect Populations in Cu(In,Ga)Se2 and Cu2ZnSnSe4 Materials and Solar Cells through Voltage-Bias Annealing

    DOE PAGES

    Teeter, Glenn; Harvey, Steve P.; Johnston, Steve

    2017-01-30

    Our contribution describes the influence of low-temperature annealing with and without applied voltage bias on thin-film Cu2ZnSnSe4 (CZTSe), Cu(In,Ga)Se2 (CIGS), and CdS material properties and solar cell performance. In order to quantify the effects of cation disorder on CZTSe device performance, completed devices were annealed under open-circuit conditions at various temperatures from 110 degrees C to 215 degrees C and subsequently quenched. Measurements on these devices document systematic, reversible changes in solar-cell performance consistent with a reduction in CZTSe band tails at lower annealing temperatures. CIGS and CZTSe solar cells were also annealed at various temperatures (200 degrees C formore » CIGS and 110 degrees C-215 degrees C for CZTSe) and subsequently quenched with continuously applied voltage bias to explore the effects of non-equilibrium annealing conditions. For both absorbers, large reversible changes in device characteristics correlated with the magnitude and sign of the applied voltage bias were observed. For CZTSe devices, the voltage-bias annealing (VBA) produced reversible changes in open-circuit voltage (VOC) from 289 meV to 446 meV. For CIGS solar cells, even larger changes were observed in device performance: photovoltaic (PV) conversion efficiency of the CIGS device varied from below 3% to above 15%, with corresponding changes in CIGS hole density of about three orders of magnitude. Findings from these VBA experiments are interpreted in terms of changes to the metastable point-defect populations that control key properties in the absorber layers, and in the CdS buffer layer. Computational device modeling was performed to assess the impacts of cation disorder on the CZTSe VOC deficit, and to elucidate the effects of VBA treatments on metastable point defect populations in CZTSe, CIGS, and CdS. Our results indicate that band tails impose important limitations on CZTSe device performance. Device modeling results also indicate that

  12. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra

    NASA Astrophysics Data System (ADS)

    Hine, N. D. M.; Haynes, P. D.; Mostofi, A. A.; Payne, M. C.

    2010-09-01

    We present calculations of formation energies of defects in an ionic solid (Al2O3) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculations. The computational cost of manipulating sparse matrices, whose sizes are determined by the large number of basis functions present, is greatly improved with this new approach. We present details of the sparse algebra scheme implemented in the ONETEP code using hierarchical sparsity patterns, and demonstrate its use in calculations on a wide range of systems, involving thousands of atoms on hundreds to thousands of parallel processes.

  13. Impact of Mg content on native point defects in Mg{sub x}Zn{sub 1−x}O (0 ≤ x ≤ 0.56)

    SciTech Connect

    Perkins, J.; Foster, G. M.; Myer, M.; Mehra, S.; Chauveau, J. M.; Hierro, A.; Windl, W.; Brillson, L. J.

    2015-06-01

    We used depth-resolved cathodoluminescence spectroscopy and surface photovoltage spectroscopy to measure the densities, energy levels, and spatial distributions of zinc/magnesium cation and oxygen vacancies in isostructural, single-phase, non-polar Mg{sub x}Zn{sub 1−x}O alloys over a wide (0 ≤ x ≤ 0.56) range. Within this wide range, both defect types exhibit strong Mg content-dependent surface segregation and pronounced bulk density minima corresponding to unit cell volume minima, which can inhibit defect formation due to electrostatic repulsion. Mg in ZnO significantly reduces native defect densities and their non-polar surface segregation, both major factors in carrier transport and doping of these oxide semiconductors.

  14. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

    PubMed

    Hine, N D M; Haynes, P D; Mostofi, A A; Payne, M C

    2010-09-21

    We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculations. The computational cost of manipulating sparse matrices, whose sizes are determined by the large number of basis functions present, is greatly improved with this new approach. We present details of the sparse algebra scheme implemented in the ONETEP code using hierarchical sparsity patterns, and demonstrate its use in calculations on a wide range of systems, involving thousands of atoms on hundreds to thousands of parallel processes.

  15. Impact of Mg content on native point defects in MgxZn1-xO (0 ≤ x ≤ 0.56)

    NASA Astrophysics Data System (ADS)

    Perkins, J.; Foster, G. M.; Myer, M.; Mehra, S.; Chauveau, J. M.; Hierro, A.; Redondo-Cubero, A.; Windl, W.; Brillson, L. J.

    2015-06-01

    We used depth-resolved cathodoluminescence spectroscopy and surface photovoltage spectroscopy to measure the densities, energy levels, and spatial distributions of zinc/magnesium cation and oxygen vacancies in isostructural, single-phase, non-polar MgxZn1-xO alloys over a wide (0 ≤ x ≤ 0.56) range. Within this wide range, both defect types exhibit strong Mg content-dependent surface segregation and pronounced bulk density minima corresponding to unit cell volume minima, which can inhibit defect formation due to electrostatic repulsion. Mg in ZnO significantly reduces native defect densities and their non-polar surface segregation, both major factors in carrier transport and doping of these oxide semiconductors.

  16. [Internal migration].

    PubMed

    Borisovna, L

    1991-06-01

    Very few studies have been conducted that truly permit explanation of internal migration and it repercussions on social and economic structure. It is clear however that a profound knowledge of the determinants and consequences of internal migration will be required as a basis for economic policy decisions that advance the goal of improving the level of living of the population. the basic supposition of most studies of the relationship of population and development is that socioeconomic development conditions demographic dynamics. The process of development in Mexico, which can be characterized by great heterogeneity, consequently produces great regional disparities. At the national level various studies have estimated the volume of internal migration in Mexico, but they have usually been limited to interstate migration because the main source of data, the census, is classified by states. But given the great heterogeneity within states in all the elements related to internal migration, it is clear that studies of internal migration within states are also needed. Such studies are almost nonexistent because of their technical difficulty. National level studies show that interstate migration increased significantly between 1940-80. The proportion of Mexicans living outside their states of birth increased by 558% in those years, compared to the 342% increase in the total Mexican population. Although Puebla has a high rate of increase, migration has kept it below Mexico's national growth rate. Migration between Puebla and other states and within Puebla has led to an increasing unevenness of spatial distribution. Between 1970-80, 57 of Puebla's municipios had growth rates above the state average of 2.8%/year, 6 had growth rates equal to the average, and 129 had growth rates that were below the average but not negative. 25 states with negative growth rates that were considered strongly expulsive. In 1980, 51.7% of the population was concentrated in the 57 municipios

  17. Influence of grown-in defects on final oxygen precipitates during heat treatment of Cz-Si wafer analyzed by a coupled model with the interaction of point defects, oxygen precipitates, and dislocation loops

    NASA Astrophysics Data System (ADS)

    Gao, Bing; Juel, Mari; Mhamdi, Mohammed

    2016-11-01

    To illuminate the role of crystal growth process on final oxygen precipitates during heat treatment of Cz-Si wafer, a coupled model, including the interaction of oxygen precipitates, point defects, and dislocation loops, has been used to test the influence of grown-in defects generated during crystal growth process. Several grown-in defect parameters such as density and size of oxygen precipitates and concentration of net silicon interstitials were checked. Results show that it is essential to control grown-in oxygen precipitate size and density, and net Si vacancy. By well controlling the three parameters less than some values, it is possible to remove the influence of crystal growth process on the final oxygen precipitates after heat treatment of Cz-Si wafer. Simple 1D results clearly demonstrates that it is feasible to control grown-in oxygen precipitates during crystal growth process.

  18. Point defects introduced by InN alloying into In{sub x}Ga{sub 1-x}N probed using a monoenergetic positron beam

    SciTech Connect

    Uedono, A.; Tsutsui, T.; Watanabe, T.; Kimura, S.; Zhang, Y.; Lozac'h, M.; Sang, L. W.; Sumiya, M.; Ishibashi, S.

    2013-03-28

    Native defects in In{sub x}Ga{sub 1-x}N (x = 0.06-0.14) grown by metal organic chemical vapor deposition were studied using a monoenergetic positron beam. Measurements of Doppler broadening spectra of the annihilation radiation as a function of incident positron energy for In{sub x}Ga{sub 1-x}N showed that vacancy-type defects were introduced with increasing InN composition, and the major defect species was identified as complexes between a cation vacancy and a nitrogen vacancy. The concentration of the divacancy, however, was found to be suppressed by Mg doping. The momentum distribution of electrons at the In{sub x}Ga{sub 1-x}N/GaN interface was close to that in defect-free GaN or In{sub x}Ga{sub 1-x}N, which was attributed to localization of positrons at the interface due to the built-in electric field, and to suppression of positron trapping by vacancy-type defects. We have also shown that the diffusion property of positrons is sensitive to an electric field near the In{sub x}Ga{sub 1-x}N/GaN interface.

  19. Migration Theories

    NASA Astrophysics Data System (ADS)

    Crida, Aurélien

    2015-08-01

    The great variety of the architectures of the extra-solar planetary systems has revealed the fundamental role played by planetary migration: the interactions between the planets and the gaseous disk in which they form leads to a modification of their orbits. Here, I will review the basic processes and the most recent results in this area.Planets up to ~50 Earth masses are prone to so-called type I migration.I will describe the processes at play, namely the Lindblad and corotation torques, and explain how the total torque depends on the planet mass and the local disk structure. Application to realistic disks shows one or two sweet spot(s) for outward migration of planets roughly between 5 and 30 Earth masses around the snowline ; this is confirmed by dedicated 3D numerical simulations. This has strong consequences on the formation of hot Super-Earths or mini-Neptunes.For smaller mass planets, it has been recently proposed that the heating of the neighboring gas by the luminous planet can lead to a positive torque, hence promoting outward migration. On the other hand, if the planet is not a heat source, a cold finger appears, whose resulting torque is negative. Applications of these two recent results should be discussed.Giant planets open gaps in the proto-planetary disk, and then are supposedly subject to type II migration, following the viscous accretion of the disk. This standard picture has been questioned recently, as gas appears to drift through the gap. Although the gap opening process is well understood in 2D for a planet on a fixed orbit, recent results on 3D simulations or migrating planets make the picture more accurate.Our ever better understanding of planet-disk interactions is of crucial importance as the statistics on extra solar systems keep growing and the results of these interactions are now imaged.

  20. Migrating Planets

    NASA Astrophysics Data System (ADS)

    Murray, N.; Hansen, B.; Holman, M.; Tremaine, S.

    1998-01-01

    A planet orbiting in a disk of planetesimals can experience an instability in which it migrates to smaller orbital radii. Resonant interactions between the planet and planetesimals remove angular momentum from the planetesimals, increasing their eccentricities. Subsequently, the planetesimals either collide with or are ejected by the planet, reducing the semimajor axis of the planet. If the surface density of planetesimals exceeds a critical value, corresponding to 0.03 solar masses of gas inside the orbit of Jupiter, the planet will migrate inward a large distance. This instability may explain the presence of Jupiter-mass objects in small orbits around nearby stars.

  1. Dateline Migration.

    ERIC Educational Resources Information Center

    Tomasi, Lydio E., Ed.

    1995-01-01

    Presents data on international migration and its effects in and between various countries in North America, Europe, and Africa. Discussions include refugee, immigrant, and migrant worker flows; the legal, political, and social problems surrounding immigrants; alien terrorism and law enforcement problems; and migrant effects on education, social…

  2. Monarch Migration.

    ERIC Educational Resources Information Center

    Williamson, Brad; Taylor, Orley

    1996-01-01

    Describes the Monarch Watch program that tracks the migration of the monarch butterfly. Presents activities that introduce students to research and international collaboration between students and researchers. Familiarizes students with monarchs, stimulates their interest, and helps them generate questions that can lead to good research projects.…

  3. Monarch Migration.

    ERIC Educational Resources Information Center

    Williamson, Brad; Taylor, Orley

    1996-01-01

    Describes the Monarch Watch program that tracks the migration of the monarch butterfly. Presents activities that introduce students to research and international collaboration between students and researchers. Familiarizes students with monarchs, stimulates their interest, and helps them generate questions that can lead to good research projects.…

  4. Sensitivity of WallDYN material migration modeling to uncertainties in mixed-material surface binding energies

    DOE PAGES

    Nichols, J. H.; Jaworski, M. A.; Schmid, K.

    2017-03-09

    The WallDYN package has recently been applied to a number of tokamaks to self-consistently model the evolution of mixed-material plasma facing surfaces. A key component of the WallDYN model is the concentration-dependent surface sputtering rate, calculated using SDTRIM.SP. This modeled sputtering rate is strongly influenced by the surface binding energies (SBEs) of the constituent materials, which are well known for pure elements but often are poorly constrained for mixed-materials. This work examines the sensitivity of WallDYN surface evolution calculations to different models for mixed-material SBEs, focusing on the carbon/lithium/oxygen/deuterium system present in NSTX. A realistic plasma background is reconstructed frommore » a high density, H-mode NSTX discharge, featuring an attached outer strike point with local density and temperature of 4 × 1020 m-3 and 4 eV, respectively. It is found that various mixed-material SBE models lead to significant qualitative and quantitative changes in the surface evolution profile at the outer divertor, with the highest leverage parameter being the C-Li binding model. Uncertainties of order 50%, appearing on time scales relevant to tokamak experiments, highlight the importance of choosing an appropriate mixed-material sputtering representation when modeling the surface evolution of plasma facing components. Lastly, these results are generalized to other fusion-relevant materials with different ranges of SBEs.« less

  5. Topological Point Defects in Relaxor Ferroelectrics

    NASA Astrophysics Data System (ADS)

    Nahas, Y.; Prokhorenko, S.; Kornev, I.; Bellaiche, L.

    2016-03-01

    First-principles-based effective Hamiltonian simulations are used to reveal the hidden connection between topological defects (hedgehogs and antihedgehogs) and relaxor behavior. Such defects are discovered to predominantly lie at the border of polar nanoregions in both Ba (Zr0.5 Ti0.5 )O3 (BZT) and Pb (Sc0.5 Nb0.5 )O3 (PSN) systems, and the temperature dependency of their density allows us to distinguish between noncanonical (PSN) and canonical (BZT) relaxor behaviors (via the presence or absence of a crossing of a percolation threshold). This density also possesses an inflection point at precisely the temperature for which the dielectric response peaks. Moreover, hedgehogs and antihedgehogs are found to be mobile excitations, and the dynamical nature of their annihilation is demonstrated (using simple hydrodynamical arguments) to follows laws, such as those of Vogel-Fulcher and Arrhenius, that are characteristic of dipolar relaxation kinetics of relaxor ferroelectrics.

  6. Point Defect Structure of Cr203

    DTIC Science & Technology

    1987-10-01

    11 2.2.5 Effects of Impurities on Defect Equilibria .................. 14 2.3 Electrical Conductivity...both cationic vacancies and interstitials ........................................ 15 2.4 The impurity effect on the defect structure of a P-type...25 2.7 Seebeck effect of a semiconductor ................................................ 27 2.8 Oxygen partial pressure

  7. The effect of memory in the stochastic master equation analyzed using the stochastic Liouville equation of motion. Electronic energy migration transfer between reorienting donor-donor, donor-acceptor chromophores.

    PubMed

    Håkansson, Pär; Westlund, Per-Olof

    2005-01-01

    This paper discusses the process of energy migration transfer within reorientating chromophores using the stochastic master equation (SME) and the stochastic Liouville equation (SLE) of motion. We have found that the SME over-estimates the rate of the energy migration compared to the SLE solution for a case of weakly interacting chromophores. This discrepancy between SME and SLE is caused by a memory effect occurring when fluctuations in the dipole-dipole Hamiltonian (H(t)) are on the same timescale as the intrinsic fast transverse relaxation rate characterized by (1/T(2)). Thus the timescale critical for energy-transfer experiments is T(2) approximately 10(-13) s. An extended SME is constructed, accounting for the memory effect of the dipole-dipole Hamiltonian dynamics. The influence of memory on the interpretation of experiments is discussed.

  8. Relationship between n-3 PUFA content and energy metabolism in the flight muscles of a migrating shorebird: evidence for natural doping.

    PubMed

    Maillet, Dominique; Weber, Jean-Michel

    2007-02-01

    During their fall migration from the Arctic to South America, semipalmated sandpipers Calidris pusilla stop in the Bay of Fundy (east coast of Canada) before flying non-stop for approximately 4500 km across the ocean. Refueling birds double their body mass by feeding on Corophium volutator, an amphipod containing high amounts of n-3 polyunsaturated fatty acids (n-3 PUFA), particularly eicosapentaenoic (20:5) and docosahexaenoic acid (22:6). In mammals, high dietary intake of n-3 PUFA is known to increase capacity for oxidative metabolism. Therefore, we hypothesized that tissue incorporation of n-3 PUFA would be associated with increases in the activity of key muscle enzymes to upregulate energy metabolism for prolonged exercise. Birds were collected at various stages of fat loading to monitor changes in lipid composition and flight muscle enzymes simultaneously. Enzymes were measured to assess oxidative capacity [citrate synthase (CS)], beta-oxidation [carnitine palmitoyl transferase (CPT) and 3-hydroxyacyl dehydrogenase (HOAD)] and glycolytic capacity [lactate dehydrogenase (LDH)]. Changes in the fatty acid composition of muscle membranes (phospholipids) and fuel reserves (neutral lipids) were measured separately to distinguish between membrane-related and systemic effects of n-3 PUFA. Results show that muscle CS and HOAD are stimulated during refueling and that their activities are correlated with n-3 PUFA content in phospholipids (22:6 for CS, 20:5 for HOAD) and in neutral lipids (20:5 for CS). This suggests that 20:5 and 22:6 have different effects on energy metabolism and that they act via changes in membrane structure and systemic mechanisms. CPT and LDH did not change during refueling, but LDH activity was significantly related to the n-3 PUFA content of fuel reserves. This study shows that oxidative capacity increases rapidly during refueling and supports the idea that dietary n-3 PUFA are used as molecular signals to prime flight muscles of some long

  9. Interplay of point defects, extended defects, and carrier localization in the efficiency droop of InGaN quantum wells light-emitting diodes investigated using spatially resolved electroluminescence and photoluminescence

    SciTech Connect

    Lin, Yue; Zhang, Yong Su, Liqin; Liu, Zhiqiang; Wei, Tongbo; Zhang, Jihong; Chen, Zhong

    2014-01-14

    We perform both spatially resolved electroluminescence (SREL) as a function of injection current and spatially resolved photoluminescence (SRPL) as a function of excitation power on InGaN quantum well blue light-emitting diodes to investigate the underlying physics for the phenomenon of the external quantum efficiency (EQE) droop. SREL allows us to study two most commonly observed but distinctly different droop behaviors on a single device, minimizing the ambiguity trying to compare independently fabricated devices. Two representative devices are studied: one with macroscopic scale material non-uniformity, the other being macroscopically uniform, but both with microscopic scale fluctuations. We suggest that the EQE–current curve reflects the interplay of three effects: nonradiative recombination through point defects, carrier localization due to either In composition or well width fluctuation, and nonradiative recombination of the extended defects, which is common to various optoelectronic devices. By comparing SREL and SRPL, two very different excitation/detection modes, we show that individual singular sites exhibiting either particularly strong or weak emission in SRPL do not usually play any significant and direct role in the EQE droop. We introduce a two-level model that can capture the basic physical processes that dictate the EQE–current dependence and describe the whole operating range of the device from 0.01 to 100 A/cm{sup 2}.

  10. Electronic energy migration on different time scales: concentration dependence of the time-resolved anisotropy and fluorescence quenching of Lumogen Red in poly(methyl methacrylate).

    PubMed

    Colby, Kathryn A; Burdett, Jonathan J; Frisbee, Robert F; Zhu, Lingyan; Dillon, Robert J; Bardeen, Christopher J

    2010-03-18

    Electronic energy transfer plays an important role in many types of organic electronic devices. Forster-type theories of exciton diffusion provide a way to calculate diffusion constants and lengths, but their applicability to amorphous polymer systems must be evaluated. In this paper, the perylenediimide dye Lumogen Red in a poly(methyl methacrylate) host matrix is used to test theories of exciton motion over Lumogen Red concentrations (C(LR)'s) ranging from 1 x 10(-4) to 5 x 10(-2) M. Two experimental quantities are measured. First, time-resolved anisotropy decays in films containing only Lumogen Red provide an estimate of the initial energy transfer rate from the photoexcited molecule. Second, the Lumogen Red lifetime decays in mixed systems where the dyes Malachite Green and Rhodamine 700 act as energy acceptors are measured to estimate the diffusive quenching of the exciton. From the anisotropy measurements, it is found that theory accurately predicts both the C(LR)(-2) concentration dependence of the polarization decay time tau(pol), as well as its magnitude to within 30%. The theory also predicts that the diffusive quenching rate is proportional to C(LR)(alpha), where alpha ranges between 1.00 and 1.33. Experimentally, it is found that alpha = 1.1 +/- 0.2 when Malachite Green is used as an acceptor, and alpha = 1.2 +/- 0.2 when Rhodamine 700 is the acceptor. On the basis of the theory that correctly describes the anisotropy data, the exciton diffusion constant is projected to be 4-9 nm(2)/ns. By use of several different analysis methods for the quenching data, the experimental diffusion constant is found to be in the range of 0.32-1.20 nm(2)/ns. Thus the theory successfully describes the early time anisotropy data but fails to quantitatively describe the quenching experiments which are sensitive to motion on longer time scales. The data are consistent with the idea that orientational and energetic disorder leads to a time-dependent exciton migration rate

  11. Energy Migration Involving Irradiated Solids

    DTIC Science & Technology

    1976-04-30

    the illtamirAted surface and cocponents or the gas phase (termed photo.assisted gas/sar race reaction ), (iv) enhazsced catalytic activity or the...acetaldehyde and ethanol; photoassisted reduction or nitrous oxide or nicthyl iodide and photoassisted oxidation or ethlanol via chemical reaction ...chemical reaction with ZnOl; and fast release of I ID via photolysis of surface OH and OD Sroups on zinc oxide was readily distinguished fremn slower

  12. Can migration mitigate the effects of ecosystem change? Patterns of dispersal, energy acquisition and allocation in Great Lakes lake whitefish (Coregonus clupeaformis)

    USGS Publications Warehouse

    Rennie, Michael D.; Ebener, Mark P.; Wagner, Tyler

    2012-01-01

    Migration can be a behavioural response to poor or declining home range habitat quality and can occur when the costs of migration are overcome by the benefi ts of encountering higher-quality resources elsewhere. Despite dramatic ecosystem-level changes in the benthic food web of the Laurentian Great Lakes since the colonization of dreissenid mussels, coincident changes in condition and growth rates among benthivorous lake whitefi sh populations have been variable. We hypothesized that this variation could be in part mitigated by differences in migratory habits among populations, where increased migration distance can result in an increased probability of encountering high-quality habitat (relative to the home range). Results from four Great Lakes populations support this hypothesis; relative growth rates increased regularly with migration distance. The population with the largest average migration distance also had the least reduction in size-at-age during a period of signifi cant ecosystem change and among the highest estimated consumption and activity rates. In comparison, the population with the greatest declines in size-at-age was among the least mobile, demonstrating only moderate rates of consumption and activity. The least mobile population of lake whitefi sh was supported by a remnant Diporeia population and has experienced only moderate temporal growth declines. Our study provides evidence for the potential role of migration in mitigating the effects of ecosystem change on lake whitefi sh populations.

  13. Method for reducing energy losses in laser crystals

    DOEpatents

    Atherton, L. Jeffrey; DeYoreo, James J.; Roberts, David H.

    1992-01-01

    A process for reducing energy losses in crystals is disclosed which comprises: a. heating a crystal to a temperature sufficiently high as to cause dissolution of microscopic inclusions into the crystal, thereby converting said inclusions into point-defects, and b. maintaining said crystal at a given temperature for a period of time sufficient to cause said point-defects to diffuse out of said crystal. Also disclosed are crystals treated by the process, and lasers utilizing the crystals as a source of light.

  14. Method for reducing energy losses in laser crystals

    DOEpatents

    Atherton, L.J.; DeYoreo, J.J.; Roberts, D.H.

    1992-03-24

    A process for reducing energy losses in crystals is disclosed which comprises: a. heating a crystal to a temperature sufficiently high as to cause dissolution of microscopic inclusions into the crystal, thereby converting said inclusions into point-defects, and b. maintaining said crystal at a given temperature for a period of time sufficient to cause said point-defects to diffuse out of said crystal. Also disclosed are crystals treated by the process, and lasers utilizing the crystals as a source of light. 12 figs.

  15. Intermixing at the absorber-buffer layer interface in thin-film solar cells: The electronic effects of point defects in Cu(In,Ga)(Se,S)2 and Cu2ZnSn(Se,S)4 devices

    NASA Astrophysics Data System (ADS)

    Varley, J. B.; Lordi, V.

    2014-08-01

    We investigate point defects in the buffer layers CdS and ZnS that may arise from intermixing with Cu(In,Ga)(S,Se)2 (CIGS) or Cu2ZnSn(S,Se)4 (CZTS) absorber layers in thin-film photovoltaics. Using hybrid functional calculations, we characterize the electrical and optical behavior of Cu, In, Ga, Se, Sn, Zn, Na, and K impurities in the buffer. We find that In and Ga substituted on the cation site act as shallow donors in CdS and tend to enhance the prevailing n-type conductivity at the interface facilitated by Cd incorporation in CIGS, whereas they are deep donors in ZnS and will be less effective dopants. Substitutional In and Ga can favorably form complexes with cation vacancies (A-centers) which may contribute to the "red kink" effect observed in some CIGS-based devices. For CZTS absorbers, we find that Zn and Sn defects substituting on the buffer cation site are electrically inactive in n-type buffers and will not supplement the donor doping at the interface as in CIGS/CdS or ZnS devices. Sn may also preferentially incorporate on the S site as a deep acceptor in n-type ZnS, which suggests possible concerns with absorber-related interfacial compensation in CZTS devices with ZnS-derived buffers. Cu, Na, and K impurities are found to all have the same qualitative behavior, most favorably acting as compensating acceptors when substituting on the cation site. Our results suggest one beneficial role of K and Na incorporation in CIGS or CZTS devices is the partial passivation of vacancy-related centers in CdS and ZnS buffers, rendering them less effective interfacial hole traps and recombination centers.

  16. Migration of dispersive GPR data

    USGS Publications Warehouse

    Powers, M.H.; Oden, C.P.; ,

    2004-01-01

    Electrical conductivity and dielectric and magnetic relaxation phenomena cause electromagnetic propagation to be dispersive in earth materials. Both velocity and attenuation may vary with frequency, depending on the frequency content of the propagating energy and the nature of the relaxation phenomena. A minor amount of velocity dispersion is associated with high attenuation. For this reason, measuring effects of velocity dispersion in ground penetrating radar (GPR) data is difficult. With a dispersive forward model, GPR responses to propagation through materials with known frequency-dependent properties have been created. These responses are used as test data for migration algorithms that have been modified to handle specific aspects of dispersive media. When either Stolt or Gazdag migration methods are modified to correct for just velocity dispersion, the results are little changed from standard migration. For nondispersive propagating wavefield data, like deep seismic, ensuring correct phase summation in a migration algorithm is more important than correctly handling amplitude. However, the results of migrating model responses to dispersive media with modified algorithms indicate that, in this case, correcting for frequency-dependent amplitude loss has a much greater effect on the result than correcting for proper phase summation. A modified migration is only effective when it includes attenuation recovery, performing deconvolution and migration simultaneously.

  17. Comparative migration issues.

    PubMed

    Driscoll, B A

    1995-01-01

    "This article reviews migration issues in Canada, the United States, and Mexico in the context of a general interpretation that NAFTA's [North American Free Trade Agreement] migration provisions are insufficient to deal with the larger continental migration problems." excerpt

  18. Detours in bird migration.

    PubMed

    Alerstam, T

    2001-04-07

    Bird migration routes often follow detours where passages across ecological barriers are reduced in extent. This occurs in spite of the fact that long barrier crossings are within the birds' potential flight range capacity. Long-distance flights are associated with extra energy costs for transport of the heavy fuel loads required. This paper explores how important the fuel transport costs, estimated on the basis of flight mechanics, may be to explain detours for birds migrating by flapping flight. Maximum detours in relation to expanse of the barrier are predicted for cases where birds travel along the detour by numerous short flights and small fuel reserves, divide the detour into a limited number of flight steps, and where a reduced barrier passage is included in the detour. The principles for determining the optimum route, often involving a shortcut across part of the barrier, are derived. Furthermore, the effects of differences in fuel deposition rates and in transport costs for the profitability of detours are briefly considered. An evaluation of a number of observed and potential detours in relation to the general predictions of maximum detours, indicates that reduction of fuel transport costs may well be a factor of widespread importance for the evolution of detours in bird migration at wide ecological barriers. Copyright 2001 Academic Press.

  19. Spatially dependent cluster dynamics modeling of microstructure evolution in low energy helium irradiated tungsten

    NASA Astrophysics Data System (ADS)

    Faney, T.; Wirth, B. D.

    2014-09-01

    In fusion reactors, plasma facing components (PFC) and in particular the divertor will be irradiated with high fluxes of low energy (˜100 eV) helium and hydrogen ions. Tungsten is one of the leading candidate divertor materials for ITER and DEMO fusion reactors. However, the behavior of tungsten under high dose, coupled helium/hydrogen exposure remains to be fully understood. The PFC response and performance changes are intimately related to microstructural changes, such as the formation of point defect clusters, helium and hydrogen bubbles or dislocation loops. Computational materials modeling has been used to investigate the mechanisms controlling microstructural evolution in tungsten following high dose, high temperature helium exposure. The aim of this study is to understand and predict helium implantation, primary defect production and defect diffusion, helium-defect clustering and interactions below a tungsten surface exposed to low energy helium irradiation. The important defects include interstitial clusters, vacancy clusters, helium interstitials and helium-vacancy clusters. We report results from a one-dimensional, spatially dependent cluster dynamics model based on the continuum reaction-diffusion rate theory to describe the evolution in space and time of all these defects. The key parameter inputs to the model (diffusion coefficients, migration and binding energies, initial defect production) are determined from a combination of atomistic materials modeling and available experimental data.

  20. The Use of Electromyogram (EMG) Telemetry to Assess Swimming Activity and Energy Use of Adult Spring Chinook Salmon Migrating through the Tailraces, Fishways, and Forebays of Bonneville Dam, 2000 and 2001

    SciTech Connect

    Brown, Richard S.; Geist, David R.; Mesa, Matthew G.

    2002-10-16

    In 2000, PNNL conducted a two-year study for the U.S. Army Corps of Engineers to investigate energy use and swimming performance of adult spring chinook salmon (Oncorhynchus tshawystcha) migrating upstream through a large hydropower dam on the Columbia River. The investigation involved one year of laboratory study and one year of field study at Bonneville Dam. The objectives of the laboratory study were to 1) measure active rates of oxygen consumption of adult spring chinook salmon at three water temperatures over a range of swimming speeds; 2) estimate the upper critical swimming speed (Ucrit) of adult spring chinook salmon; and 3) monitor electromyograms (EMGs) of red and white muscle in the salmon over a range of swimming speeds. Laboratory results showed rate of oxygen consumption and red and white muscle activity in adult spring chinook salmon were strongly correlated with swimming speed over a range of fish sizes and at three different temperatures. In the field studies at Bonneville Dam, EMG radiotelemetry was used to examine the amount of energy spring chinook salmon expend while migrating upstream past the dam?s tailraces, fishways, and forebays. Aerobic and anaerobic energy use rates were determined. Energy use was estimated for different specific sections of each fishway also. The rates of energy used (kcal/kg/h) by spring chinook salmon were significantly higher in the tailraces (2.80 kcal/kg/h) than in other parts of the dam. Among all fishway areas, Cascade Island fishway appears to be more energetically costly than other fishways. Also, section 12 of the Washington shore fishway appears costly. Energy used during fallouts was substantial (11.5% to 18.8% of the amount of energy used for successful fishway passages).

  1. Effect of crystal orientation on grain boundary migration and radiation-induced segregation

    NASA Astrophysics Data System (ADS)

    Hashimoto, N.; Eda, Y.; Takahashi, H.

    1996-12-01

    FeCrNi, NiAI and NiSi alloys were electron-irradiated using a high voltage electron microscope (1 MeV), and in situ observations of the structural evolution and micro-chemical analysis were carried out. During the irradiation, the grain boundaries in the irradiated region migrated, while no grain boundary migration occurred in the unirradiated area. The occurrence of boundary migration depended on the orientation relationship of the boundary interfaces. Grain boundary migration took place in FeCrNi and NiSi alloys with large crystal orientation difference between the two grains across a grain boundary. In Ni-AI, however, the grain boundary migration did not occur. The solute segregation was caused at grain boundary under irradiation and this segregation behavior was closely related to solute size, namely the concentrations of undersized Ni and oversized Cr elements in FeCrNi alloy increased and reduced at grain boundary, respectively. The same dependence of segregation on the solute size was derived in NiSi and NiAl alloys, in which Si and A1 solutes are undersized and oversized elements, respectively. Therefore, Si solute enriched and Al solute depleted at grain boundary. From the present segregation behavior, it is suggested that the flow of point defects into the boundary is the cause of grain boundary migration.

  2. Correlation between self-diffusion in Si and the migration mechanisms of vacancies and self-interstitials: An atomistic study

    SciTech Connect

    Posselt, Matthias; Gao, Fei; Bracht, Hartmut

    2008-07-01

    The migration of point defects in silicon and the corresponding atomic mobility are investigated by classical molecular dynamics simulations using the Stillinger-Weber potential and the Tersoff potential. In contrast to most of the previous studies both the point defect diffusivity and the self-diffusion coefficient per defect are calculated separately so that the diffusion-correlation factor can be determined. Simulations with both the Stillinger-Weber and the Tersoff potential show that vacancy migration is characterized by the transformation of the tetrahedral vacancy to the split vacancy and vice versa and the diffusion-correlation factor is about 0.5. This value was also derived by the statistical diffusion theory under the assumption of the same migration mechanism. The mechanisms of self-interstitial migration are more complex. The detailed study, including a visual analysis and investigations with the nudged elastic band method, reveals a variety of transformations between different self-interstitial configurations. Molecular dynamics simulations using the Stillinger-Weber potential show, that the self-interstitial migration is dominated by a dumbbell mechanism, whereas the interstitialcy mechanism prevails with the Tersoff potental. The corresponding values of the correlation factor are different, namely 0.59 and 0.69 for the dumbbell and the interstitialcy mechanism, respectively. The latter value is nearly equal to that obtained by the statistical theory which assumes the interstitialcy mechanism. Recent analysis of experimental results demonstrated, that in the framework of state-of-the-art diffusion and reaction models the best interpretation of point defect data can be given by assuming . The comparison with the present atomistic study leads to the conclusion that a dumbbell mechanism governs the self-interstitial migration in Si. Simulations using the Stillinger-Weber potential reveal two dominating migration paths which are characterized by

  3. [Contemporary international migrations and migration policy].

    PubMed

    Latuch, M

    1995-01-01

    With a focus on Poland, the author examines the following aspects and questions regarding international migration: "The intensification of spatial mobility in Poland as well as in other countries; the necessity for modernisation of migratory policy; socio-economic implications of out-migration and migratory policy; Poland--a country of transit, political asylum or immigration?; the phenomenon of transit migration in Poland; stability or flexibility of migratory policy? [and] migration as a focus of world population conferences." (SUMMARY IN ENG AND RUS) excerpt

  4. Energy.

    ERIC Educational Resources Information Center

    Online-Offline, 1998

    1998-01-01

    This issue focuses on the theme of "Energy," and describes several educational resources (Web sites, CD-ROMs and software, videos, books, activities, and other resources). Sidebars offer features on alternative energy, animal energy, internal combustion engines, and energy from food. Subthemes include harnessing energy, human energy, and…

  5. Energy.

    ERIC Educational Resources Information Center

    Online-Offline, 1998

    1998-01-01

    This issue focuses on the theme of "Energy," and describes several educational resources (Web sites, CD-ROMs and software, videos, books, activities, and other resources). Sidebars offer features on alternative energy, animal energy, internal combustion engines, and energy from food. Subthemes include harnessing energy, human energy, and…

  6. Population, migration and urbanization.

    PubMed

    1982-06-01

    Despite recent estimates that natural increase is becoming a more important component of urban growth than rural urban transfer (excess of inmigrants over outmigrants), the share of migration in the total population growth has been consistently increasing in both developed and developing countries. From a demographic perspective, the migration process involves 3 elements: an area of origin which the mover leaves and where he or she is considered an outmigrant; the destination or place of inmigration; and the period over which migration is measured. The 2 basic types of migration are internal and international. Internal migration consists of rural to urban migration, urban to urban migration, rural to rural migration, and urban to rural migration. Among these 4 types of migration various patterns or processes are followed. Migration may be direct when the migrant moves directly from the village to the city and stays there permanently. It can be circular migration, meaning that the migrant moves to the city when it is not planting season and returns to the village when he is needed on the farm. In stage migration the migrant makes a series of moves, each to a city closer to the largest or fastest growing city. Temporary migration may be 1 time or cyclical. The most dominant pattern of internal migration is rural urban. The contribution of migration to urbanization is evident. For example, the rapid urbanization and increase in urban growth from 1960-70 in the Republic of Korea can be attributed to net migration. In Asia the largest component of the population movement consists of individuals and groups moving from 1 rural location to another. Recently, because urban centers could no longer absorb the growing number of migrants from other places, there has been increased interest in the urban to rural population redistribution. This reverse migration also has come about due to slower rates of employment growth in the urban centers and improved economic opportunities

  7. [Circular migration in Indonesia].

    PubMed

    Mantra, I B

    1979-12-01

    The author examines circular migration in Indonesia, with primary focus on the 1970s. It is found that circular, or repeated return migration, generally occurs over short distances and for short periods and is more frequent than lifetime migration. The relationships between improvements in the national transport system, access to labor force opportunities in both the formal and informal sectors of the economy, and circular migration are discussed.

  8. Migration and Adult Education

    ERIC Educational Resources Information Center

    Gois, William

    2007-01-01

    The objective of this paper is to highlight the role of adult education as a tool in addressing labour migration issues, specifically those concerning the protection of migrant workers' rights and the transformation of the impact of migration into positive holistic developmental gains. The view of labour migration as a means to forge the economic…

  9. More Myths of Migration.

    ERIC Educational Resources Information Center

    Basch, Linda; Lerner, Gail

    1986-01-01

    Challenges "myths" about women and migration, including (1) the causes of migration are economic, not racism; (2) migrant women receive support from feminist groups and trade unions; (3) transnational corporations are positive forces in developing nations; (4) migration today has little impact on family life; and (5) most migrants cluster in…

  10. Migration and Adult Education

    ERIC Educational Resources Information Center

    Gois, William

    2007-01-01

    The objective of this paper is to highlight the role of adult education as a tool in addressing labour migration issues, specifically those concerning the protection of migrant workers' rights and the transformation of the impact of migration into positive holistic developmental gains. The view of labour migration as a means to forge the economic…

  11. Energy conversion modeling of the intrinsic persistent luminescence of solids via energy transfer paths between transition levels.

    PubMed

    Huang, Bolong; Sun, Mingzi

    2017-04-05

    An energy conversion model has been established for the intrinsic persistent luminescence in solids related to the native point defect levels, formations, and transitions. In this study, we showed how the recombination of charge carriers between different defect levels along the zero phonon line (ZPL) can lead to energy conversions supporting the intrinsic persistent phosphorescence in solids. This suggests that the key driving force for this optical phenomenon is the pair of electrons hopping between different charged defects with negative-Ueff. Such a negative correlation energy will provide a sustainable energy source for electron-holes to further recombine in a new cycle with a specific quantum yield. This will help us to understand the intrinsic persistent luminescence with respect to native point defect levels as well as the correlations of electronics and energetics.

  12. [The theory of migration].

    PubMed

    Delbruck, C; Raffelhuschen, B

    1993-09-01

    "The present and expected migration flows in Europe require a detailed analysis of determinants and elements of migration decisions. This survey encompasses a view on classical--labor market and demand side oriented--theories, the more recent human capital approach as well as on migration under asymmetric information. Since these theories so far yield an unsatisfactory basis for description and forecasting of multilateral migration flows, a closer look at empirical methods of migration research is taken. Consequently, a description of possible policy oriented applications of the gravity model and the random utility approach, with their descriptive and normative characteristics, is given." (SUMMARY IN ENG)

  13. Analyzing bat migration

    USGS Publications Warehouse

    Cryan, Paul M.; Diehl, Robert H.

    2009-01-01

    T HE MIGRATORY MOVEIvl.ENTS OF BATS have proven ex­ tremely difficult to determine. Despite extensive efforts during the past century to track the movements of bats across landscapes, efficient methods of following small- to medium-size volant animals <240 gl for extended periods (>8 weeks) over long distances (>100 km) have not been developed. Important questions about bat migration remain unanswered: Which bats migrate? Where do they go? How far do they move? How high and fast do they fly? What are their habitat needs during migration? How do bats orient and navigate during migration? Addressing these apparently simple questions will be a considerable challenge to anyone interested in advancing the study of bat migration. In this chapter, we present direct and indirect methods used to study bat migration as well as techniques that have worked for studying bird migration that could feasibly be adapted to the study of bats.

  14. Rural-urban migration and changing physical activity among Papua New Guinea highlanders from the perspective of energy expenditure and time use.

    PubMed

    Yamauchi, Taro; Umezaki, Masahiro

    2005-01-01

    We examined the effects of rural-urban migration on nutritional status, daily activity patterns and physical activity levels for a Papua New Guinea Highland population. A large sample (n = 353) of adult males and females was selected for anthropometry and a smaller sample (n = 56) for behavioral observation in conjunction with heart rate monitoring. Urban migrants had higher body mass index and more body fat than their rural counterparts, particularly the females. The physical exertion index calculated for observed activities using heart rate values was much higher in farming activities in the rural area than in sedentary work activities in the urban area. In addition, walking time was notably shorter in the urban group than in the rural group (118 vs 52 min/day in males and 116 vs 29 min/day in females). Consequently, despite the urban group spending a shorter time resting and a longer time working, their daily physical activity level did not achieve the desirable level (1.75-1.80). It is thus necessary for urban residents to increase walking time to about 2 h per day, the level observed in their rural counterparts.

  15. Migration and its risks.

    PubMed

    O'brien, P

    1996-01-01

    "This essay applies the theories of Ulrich Beck...to the politics of migration in Germany. In particular, the essay focuses on Beck's notion of the waning influence, indeed even relevancy, of science and scientists regarding postmodern risk phenomena. The essay argues that migration to Germany can be understood as a Beckian risk phenomenon, helping to explain the decreasing influence of social scientists over the politics of migration in the Federal Republic."

  16. Energy

    ERIC Educational Resources Information Center

    Boyer, Ernest L.

    1977-01-01

    Schools must teach pupils about the wide nature of our energy dilemma and prepare them for a future in which not only will conservation of energy be essential, but also the conservation and preservation of our total natural resources. (JD)

  17. Collision induced migration of adsorbates on surfaces

    NASA Astrophysics Data System (ADS)

    Romm, L.; Asscher, M.; Zeiri, Y.

    1999-06-01

    Collision induced migration (CIM) has been identified as a new surface phenomenon and has been studied for the first time using molecular dynamics simulations. The CIM process was represented by an energetic gas phase argon atom, striking an adsorbed nitrogen molecule on Ru(001). The efficiency of CIM was investigated as a function of the collider initial kinetic energy and angle of incidence. It was found that at low coverages an adsorbed molecule can migrate more than 150 Å following collisions at high energies and grazing angles of incidence. As coverage increases, inter-adsorbate collisions result in significant reduction of migration distances. At high energies, the competing process of collision induced desorption becomes dominant, leaving behind molecules which migrate shorter distances. These competing channels lead to a collision energy for which CIM is maximized. For the N2/Ru system, the CIM process is most effective near collider energy of 2.0 eV. This new surface phenomenon of CIM has to be considered for better understanding the full range of surface processes which govern industrial high pressure catalysis. At the tail of the thermal kinetic energy distribution, energetic colliders from the gas phase lead to CIM and generate high energy inter-adsorbate collisions, sometimes discussed in terms of "hot-particle" chemistry.

  18. Prestack Gaussian-beam Depth Migration for Common Offset Gathers

    NASA Astrophysics Data System (ADS)

    Xiao, P.

    2016-12-01

    The purpose of depth migration is to form subsurface images where rapid lateral variations in the earth's velocities cause significant refraction of seismic energy. Problems that require depth migration are imaging beneath salt masses, near fault shadows, and in thrust belts. Since the earth's velocity variations most often can be realistically represented only in three dimensions, the depth migration program should operate efficiently in three dimensions. Also, the depth migration often must be prestack because the assumptions of poststack processing—that a stack is the same as a zero-offset section and that the subsurface is adequately illuminated at zero offset—break down when there are rapid velocity variations. Imaging that requires depth migration often requires it to be both three dimensional and prestack. Accurate depth migrations could best be achieved by full waveform methods, such as finite-difference migration, because these methods best extrapolate the wave field where there are rapidly varying seismic velocities. Unfortunately, full waveform migration is not currently practical for prestack. Kirchhoff migration is the most popular method of three-dimensional prestack depth migration because of its flexibility and efficiency. Its effectiveness can become limited, however, when complex velocity structure causes multipathing of seismic energy. An alternative is Gaussian beam migration, which is an extension of Kirchhoff migration that overcomes many of the problems caused by multipathing. Unlike first-arrival and most-energetic-arrival methods, which retain only one travel time, this alternative method retains most arrivals by the superposition of Gaussian beams. This paper presents a prestack Gaussian beam migration method that operates on common-offset gathers. The method is efficient because the computation of beam superposition isolates summations that do not depend on the seismic data and evaluates these integrals by considering their saddle

  19. The Future of Migration.

    ERIC Educational Resources Information Center

    Organisation for Economic Cooperation and Development, Paris (France).

    This book comprises papers delivered at a conference of National Experts on Migration. The principle objective of the conference was twofold: to examine significant trends that will affect the future of migration in countries in the Organization for Economic Co-operation and Development (OCED), and to identify the relevant issues that will have to…

  20. College Student Migration.

    ERIC Educational Resources Information Center

    Fenske, R. H.; And Others

    This study examines the background characteristics of two large national samples of first-time enrolled freshmen who (a) attended college within their state of residence but away from their home community, (b) migrated to a college in an adjacent state, (c) migrated to a college in a distant state, and (d) attended college in their home community.…