WorldWideScience

Sample records for defect formation energies

  1. Molecular-dynamics simulation of defect formation energy in boron nitride nanotubes

    International Nuclear Information System (INIS)

    Moon, W.H.; Hwang, H.J.

    2004-01-01

    We investigate the defect formation energy of boron nitride nanotubes (BNNTs) using molecular dynamics simulation. Although the defect with tetragon-octagon pairs (TOP) is favored in the flat BNNTs cap, BN clusters, and the growth of BNNTs, the formation energy of the TOP defect is significantly higher than that of the pentagon-heptagon pairs (PHP) defect in BNNTs. The PHP defect reduces the effect of the structural distortion caused by the TOP defect, in spite of homoelemental bonds. The instability of the TOP defect generates the structural transformation into BNNTs with no defect at about 1500 K. This mechanism shows that the TOP defect is less favored in case of BNNTs

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

    Science.gov (United States)

    2017-06-05

    potential; bulk materials; total energy calculations; entropy; strained- layer superlattice (SLS) 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF...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

  3. CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations

    Science.gov (United States)

    Naik, Mit H.; Jain, Manish

    2018-05-01

    Charged point defects in materials are widely studied using Density Functional Theory (DFT) packages with periodic boundary conditions. The formation energy and defect level computed from these simulations need to be corrected to remove the contributions from the spurious long-range interaction between the defect and its periodic images. To this effect, the CoFFEE code implements the Freysoldt-Neugebauer-Van de Walle (FNV) correction scheme. The corrections can be applied to charged defects in a complete range of material shapes and size: bulk, slab (or two-dimensional), wires and nanoribbons. The code is written in Python and features MPI parallelization and optimizations using the Cython package for slow steps.

  4. Formation of topological defects

    International Nuclear Information System (INIS)

    Vachaspati, T.

    1991-01-01

    We consider the formation of point and line topological defects (monopoles and strings) from a general point of view by allowing the probability of formation of a defect to vary. To investigate the statistical properties of the defects at formation we give qualitative arguments that are independent of any particular model in which such defects occur. These arguments are substantiated by numerical results in the case of strings and for monopoles in two dimensions. We find that the network of strings at formation undergoes a transition at a certain critical density below which there are no infinite strings and the closed-string (loop) distribution is exponentially suppressed at large lengths. The results are contrasted with the results of statistical arguments applied to a box of strings in dynamical equilibrium. We argue that if point defects were to form with smaller probability, the distance between monopoles and antimonopoles would decrease while the monopole-to-monopole distance would increase. We find that monopoles are always paired with antimonopoles but the pairing becomes clean only when the number density of defects is small. A similar reasoning would also apply to other defects

  5. Defect formation energy for charge states of CdMnTe

    International Nuclear Information System (INIS)

    Mehrabova, M.A.; Orujov, H.S.; Hasanli, R.N.

    2014-01-01

    Full text : Cd 1 -xMn x Te semimagnetic semiconductors are promising materials for X-ray and gamma-detectors, solar cells, optic insulators and etc. For obtaining high-sensitive and radiation-resistant materials, as well as creation of devices based on them it is necessary to know the mechanism of defect formation in semimagnetic conductors. Defects in semiconductors not only influence on electrical and optic properties of these materials, but also display their interesting physical properties

  6. Formation Energies of Native Point Defects in Strained layer Superlattices (Postprint)

    Science.gov (United States)

    2017-06-05

    1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law , no...Hamiltonian, tight-binding Hamiltonian, and Green’s function techniques to obtain energy levels arising from native point defects (NPDs) in InAs-GaSb and...GaSb systems and 2 designs of InAs-InAs 0.7 Sb 0.3 systems lattice matched to GaSb substrate. The calculated defect levels not only agree well with

  7. Lattice stability and formation energies of intrinsic defects in Mg2Si and Mg2Ge via first principles simulations

    International Nuclear Information System (INIS)

    Jund, Philippe; Viennois, Romain; Tédenac, Jean-Claude; Colinet, Catherine; Hug, Gilles; Fèvre, Mathieu

    2013-01-01

    We report an ab initio study of the semiconducting Mg 2 X (with X = Si, Ge) compounds and in particular we analyze the formation energies of the different point defects with the aim of understanding the intrinsic doping mechanisms. We find that the formation energy of Mg 2 Ge is 50% larger than that of Mg 2 Si, in agreement with the experimental tendency. From a study of the stability and the electronic properties of the most stable defects, taking into account the growth conditions, we show that the main cause of the n doping in these materials comes from interstitial magnesium defects. Conversely, since other defects acting like acceptors such as Mg vacancies or multivacancies are more stable in Mg 2 Ge than in Mg 2 Si, this explains why Mg 2 Ge can be of n or p type, in contrast to Mg 2 Si. The finding that the most stable defects are different in Mg 2 Si and Mg 2 Ge and depend on the growth conditions is important and must be taken into account in the search for the optimal doping to improve the thermoelectric properties of these materials.

  8. Defect formation energies and homogeneity ranges of rock salt-, pyrite-, chalcopyrite- and molybdenite-type compound semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Fiechter, S. [Hahn-Meitner-Institut, Glienicker Strasse 100, Berlin D-14109 (Germany)

    2004-07-01

    Employing the generalisation of Van Vechten's cavity model, formation energies of neutral point defects in pyrites (FeS{sub 2}, RuS{sub 2}), chalcopyrites (II-IV-V{sub 2} and I-III-VI{sub 2}) as well as molybdenites (MoS{sub 2}, WS{sub 2}) have been estimated. As input parameters the fundamental band gaps, work functions, electron affinities, surface energies, coordination numbers, covalent or ionic radii and unit cell parameters were used. The values calculated for tetrahedrally and octahedrally coordinated compounds agreed well with measured values. The data obtained can be used to calculate point defect concentrations and homogeneity ranges as a function of partial pressure and temperature. Introducing charged vacancies, the conductivity type can be predicted.

  9. 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-

    Science.gov (United States)

    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

  10. Electronic structure of the actinides and their dioxides. Application to the defect formation energy and krypton solubility in uranium dioxide

    International Nuclear Information System (INIS)

    Petit, T.; CEA Centre d'Etudes de Grenoble, 38

    1996-01-01

    Uranium dioxide is the standard nuclear fuel used in French h power plants. During irradiation, fission products such as krypton and xenon are created inside fuel pellets. So, gas release could become, at very high burnup, a limiting factor in the reactor exploitation. To study this subject, we have realised calculations using the Density Functional Theory (DFT) into the Local Density Approximation (LDA) and the Atomic Sphere Approximation (ASA). First, we have validated our approach by calculating cohesive properties of thorium, protactinium and uranium metals. The good agreement between our results and experimental values implies that 5f electrons are itinerant. Calculated lattice parameter, cohesive energy and bulk modulus for uranium and thorium dioxides are in very good agreement with experiment. We show that binding between uranium and oxygen atoms is not completely ionic but partially covalent. The question of the electrical conductivity still remains an open problem. We have been able to calculate punctual defect formation energies in uranium dioxide. Accordingly to experimental observations, we find that it is easier to create a defect in the oxygen sublattice than in the uranium sublattice. Finally, we have been able to predict a probable site of krypton atoms in nuclear fuel: the Schottky trio. Experiences of Extended X-ray Absorption Fine structure Spectroscopy (EXAFS) and X-ray Photoelectron Spectroscopy (XPS) on uranium dioxide doped by ionic implantation will help us in the comprehension of the studied phenomena and the interpretation of our calculations. (author)

  11. The formation of α-phase SnS nanorods by PVP assisted polyol synthesis: Phase stability, micro structure, thermal stability and defects induced energy band transitions

    Energy Technology Data Exchange (ETDEWEB)

    Baby, Benjamin Hudson; Mohan, D. Bharathi, E-mail: d.bharathimohan@gmail.com

    2017-05-01

    We report the formation of single phase of SnS nanostructure through PVP assisted polyol synthesis by varying the source concentration ratio (Sn:S) from 1:1M to 1:12M. The effect of PVP concentration and reaction medium towards the preparation of SnS nanostructure is systematically studied through confocal Raman spectrometer, X-ray diffraction, thermogravimetry analysis, scanning electron microscope, transmission electron microscopy, X-ray photoelectron spectroscopy, UV–Vis–NIR absorption and fluorescence spectrophotometers. The surface morphology of SnS nanostructure changes from nanorods to spherical shape with increasing PVP concentration from 0.15M to 0.5M. Raman analysis corroborates that Raman active modes of different phases of Sn-S are highly active when Raman excitation energy is slightly greater than the energy band gap of the material. The presence of intrinsic defects and large number of grain boundaries resulted in an improved thermal stability of 20 °C during the phase transition of α-SnS. Band gap calculation from tauc plot showed the direct band gap of 1.5 eV which is attributed to the single phase of SnS, could directly meet the requirement of an absorber layer in thin film solar cells. Finally, we proposed an energy band diagram for as synthesized single phase SnS nanostructure based on the experimental results obtained from optical studies showing the energy transitions attributed to band edge transition and also due to the presence of intrinsic defects. - Highlights: • PVP stabilizes the orthorhombic (α) phase of SnS. • Optical band gap of P type SnS tuned by PVP for photovoltaic applications. • The formation of Sn rich SnS phase is investigated through XPS analysis. • Intrinsic defects enhance the thermal stability of α-SnS. • The feasibility of energy transition liable to point defects is discussed.

  12. A simplified approach to the band gap correction of defect formation energies: Al, Ga, and In-doped ZnO

    Science.gov (United States)

    Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M. N.; Dixit, H.; Lamoen, D.; Partoens, B.

    2013-01-01

    The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the Heyd-Scuseria-Ernzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.

  13. Electronic structure, defect formation energy, and photovoltaic properties of wurtzite-derived CuGaO2

    Science.gov (United States)

    Okumura, H.; Sato, K.; Kakeshita, T.

    2018-04-01

    Wurtzite-derived CuGaO2 (β-CuGaO2) is a recently synthesized oxide and expected as a candidate material for photovoltaic solar cells. In this paper, we propose computational material design concerning β-CuGaO2 based on the first-principles calculations. We perform hybrid calculations by using the VASP code. It is predicted that β-CuGaO2 has a direct bandgap (Eg = 1.56 eV), which is nearly optimal for high efficiency solar cells. The calculated formation energy of Cu vacancy (VCu) is very small and can be negative depending on the Fermi level. This result reasonably explains the observed p-type conduction in this material. As for the n-type doping, Cd doping could be suitable; however, VCu formation needs to be repressed in order to realize n-type β-CuGaO2. It is also shown that halogen impurities are not suitable for n-type β-CuGaO2 because of their large formation energy. Band alignment between β-CuGaO2 and ZnO is predicted to be type-II, leading to a suggestion of photovoltaic device based on the heterojunction.

  14. Graphene defect formation by extreme ultraviolet generated photoelectrons

    NARCIS (Netherlands)

    Gao, An; Lee, Christopher James; Bijkerk, Frederik

    2014-01-01

    We have studied the effect of photoelectrons on defect formation in graphene during extreme ultraviolet (EUV) irradiation. Assuming the major role of these low energy electrons, we have mimicked the process by using low energy primary electrons. Graphene is irradiated by an electron beam with energy

  15. Defect formation and desorption of metal atoms from alkali halide crystals under low energy electron bombardment studied by optical absorption and mass spectroscopy

    International Nuclear Information System (INIS)

    Seifert, N.R.

    1993-04-01

    This work presents an extensive investigation of electronically induced desorption of ground-state alkali atoms from alkali halides and for the first time correlates directly the desorption with the stability and spatial distribution of the defects formed during bombardment. The electron impact results in the formation of stable F-centers and F-center clusters in the bulk of the crystals. In striking contrast a significant metallization of the surface is observed. Even at temperatures as low as 90 deg C the metallization is achieved within the time resolution of our detection system, which can only be explained by the rapid diffusion of hot holes. Superimposed to the fast and short diffusion of hot holes is the slow F-center diffusion. Measuring the distribution of defects with low energy ion sputtering techniques indicates that at least in the case of LiF the observed diffusion constant of F-centers agrees with values derived by using methods different from that applied here. At low temperatures the formation of F-center clusters and metal on the surface dominates. Colloid formation clearly requires higher temperatures (typically around 200 deg C). This is a strong evidence that efficient F-center diffusion is necessary for the formation of metallic particles (colloids) in the bulk of the crystals. Desorption of alkali atoms from alkali halides at temperatures around room temperature is due to weakly bound alkali atoms. For elevated temperatures the stability of the metallic clusters in the bulk of the crystals (i.e. colloids) are the rate limiting process. (author)

  16. Ginzburg regime and its effects on topological defect formation

    International Nuclear Information System (INIS)

    Bettencourt, Luis M. A.; Antunes, Nuno D.; Zurek, W. H.

    2000-01-01

    The Ginzburg temperature has historically been proposed as the energy scale of formation of topological defects at a second order symmetry breaking phase transition. More recently alternative proposals which compute the time of formation of defects from the critical dynamics of the system have been gaining both theoretical and experimental support. We investigate, using a canonical model for string formation, how these two pictures compare. In particular we show that prolonged exposure of a critical field configuration to the Ginzburg regime results in no substantial suppression of the final density of defects formed. These results eliminate the Ginzburg regime as a possible cause of erasure of vortex lines in the recent 4 He pressure quench experiments. (c) 2000 The American Physical Society

  17. Annealing and cluster formation of defects in a cascade

    International Nuclear Information System (INIS)

    Martynenko, Yu.V.

    1975-01-01

    The behaviour of radiative defects after a dynamic cascade of atomic collisions caused by irradiation by neutrons or accelerated heavy ions if theoretically investigated. In investig.ation, apart from processes of vacancy recombination, cluster formation and interstitial atoms the diffusive ''spreading'' of point defects from the initial region is taken into account. Since interstitial atoms are more mobile, all the processes are divided into two stages: at the first stage only interstitial atoms diffuse, and vacancies are stationary; at the second stage vacancies are mobile, and interstitial atoms are either ''spread'' over the whole volume, or are united into stable clusters. The number of defects and clusters is calculated depending on energy of cascade, atomic number of the material and temperature

  18. Communication: The electronic entropy of charged defect formation and its impact on thermochemical redox cycles

    Science.gov (United States)

    Lany, Stephan

    2018-02-01

    The ideal material for solar thermochemical water splitting, which has yet to be discovered, must satisfy stringent conditions for the free energy of reduction, including, in particular, a sufficiently large positive contribution from the solid-state entropy. By inverting the commonly used relationship between defect formation energy and defect concentration, it is shown here that charged defect formation causes a large electronic entropy contribution manifesting itself as the temperature dependence of the Fermi level. This result is a general feature of charged defect formation and motivates new materials design principles for solar thermochemical hydrogen production.

  19. Effect of the value of bond energy on the defect formation in the samples of CdTe - HqTe system under the influence of irradiation

    International Nuclear Information System (INIS)

    Kramchenko, O.A.; Pashkovskij, N.V.

    1984-01-01

    The bonds break energy in solid solutions of the CdTe-HgTe system is calculated. The correctness of the statement that bonds strength in a chemical compound, particularly for the CdTe-HgTe system with decreases with the increase of atomic number. It is shown that in the process of transition from CdTe binary compound to solid solutions of the CdTe-HgTe system a part of Cd atoms is substituted by Hg atoms, which causes relative decrease of the number Cd-Te bonds. At the same time increased is the number of Cd-Te bonds which during irradiation break more probably than the Cd-Te bonds forming however only Frenkel close vapours annihilating during irradiation. During the experiment these defects lead to temperature region washout in which properties reconstruction at isochronous annealing begins. The beginning of annealing is shifted towards higher temperatures which has been observed in the course of investigation. X decrease for the Cdsub(x)Hgsub(1-x)Te solid solution increases the annealing temperature of radiation defects The results of theoretical calculations coincide with the experimental data and permit to confirm that the properties changes arising during irradiation of matters with weak chemical bonds can be conserved only at very low temperatures

  20. Combined computational and experimental study of Ar beam induced defect formation in graphite

    International Nuclear Information System (INIS)

    Pregler, Sharon K.; Hayakawa, Tetsuichiro; Yasumatsu, Hisato; Kondow, Tamotsu; Sinnott, Susan B.

    2007-01-01

    Irradiation of graphite, commonly used in nuclear power plants, is known to produce structural damage. Here, experimental and computational methods are used to study defect formation in graphite during Ar irradiation at incident energies of 50 eV. The experimental samples are analyzed with scanning tunneling microscopy to quantify the size distribution of the defects that form. The computational approach is classical molecular dynamic simulations that illustrate the mechanisms by which the defects are produced. The results indicate that defects in graphite grow in concentrated areas and are nucleated by the presence of existing defects

  1. Defect Chemistry of Oxides for Energy Applications.

    Science.gov (United States)

    Schweke, Danielle; Mordehovitz, Yuval; Halabi, Mahdi; Shelly, Lee; Hayun, Shmuel

    2018-05-31

    Oxides are widely used for energy applications, as solid electrolytes in various solid oxide fuel cell devices or as catalysts (often associated with noble metal particles) for numerous reactions involving oxidation or reduction. Defects are the major factors governing the efficiency of a given oxide for the above applications. In this paper, the common defects in oxide systems and external factors influencing the defect concentration and distribution are presented, with special emphasis on ceria (CeO 2 ) based materials. It is shown that the behavior of a variety of oxide systems with respect to properties relevant for energy applications (conductivity and catalytic activity) can be rationalized by general considerations about the type and concentration of defects in the specific system. A new method based on transmission electron microscopy (TEM), recently reported by the authors for mapping space charge defects and measuring space charge potentials, is shown to be of potential importance for understanding conductivity mechanisms in oxides. The influence of defects on gas-surface reactions is exemplified on the interaction of CO 2 and H 2 O with ceria, by correlating between the defect distribution in the material and its adsorption capacity or splitting efficiency. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Elastic interaction energies of defect structures

    International Nuclear Information System (INIS)

    Seitz, E.; de Fontaine, D.

    1976-01-01

    The elastic strain energy between point defects and small disk-shaped clusters of defects are calculated to determine stable configurations. A distortion tensor of tetragonal symmetry is assigned to each impurity atom. The tetragonality ratio t is varied to cover needle-type (t greater than 1), spherical (t = 1) and disk-type (t less than 0) strain fields. To vary the elastic properties of the host material, Fe, Cu, Al, and V were chosen as examples. Computer calculations are based on the microscopic theory of elasticity which emphasizes calculations in discrete Fourier space. Pairs of point defects order along [001] for t less than 1 and along (001) for t = 1 for all host elements. For t greater than 1 fcc lattices and bcc lattices behave differently. It is shown that only certain three dimensional periodic arrangements of parallel and perpendicular disk-like defect clusters are realized for given tetragonality ratio t and host element

  3. Prediction of high-temperature point defect formation in TiO2 from combined ab initio and thermodynamic calculations

    International Nuclear Information System (INIS)

    He, J.; Behera, R.K.; Finnis, M.W.; Li, X.; Dickey, E.C.; Phillpot, S.R.; Sinnott, S.B.

    2007-01-01

    A computational approach that integrates ab initio electronic structure and thermodynamic calculations is used to determine point defect stability in rutile TiO 2 over a range of temperatures, oxygen partial pressures and stoichiometries. Both donors (titanium interstitials and oxygen vacancies) and acceptors (titanium vacancies) are predicted to have shallow defect transition levels in the electronic-structure calculations. The resulting defect formation energies for all possible charge states are then used in thermodynamic calculations to predict the influence of temperature and oxygen partial pressure on the relative stabilities of the point defects. Their ordering is found to be the same as temperature increases and oxygen partial pressure decreases: titanium vacancy → oxygen vacancy → titanium interstitial. The charges on these defects, however, are quite sensitive to the Fermi level. Finally, the combined formation energies of point defect complexes, including Schottky, Frenkel and anti-Frenkel defects, are predicted to limit the further formation of point defects

  4. Chemical stability and defect formation in CaHfO3

    KAUST Repository

    Alay-E-Abbas, Syed Muhammad

    2014-04-01

    Defects in CaHfO3 are investigated by ab initio calculations based on density functional theory. Pristine and anion-deficient CaHfO 3 are found to be insulating, whereas cation-deficient CaHfO 3 is hole-doped. The formation energies of neutral and charged cation and anion vacancies are evaluated to determine the stability in different chemical environments. Moreover, the energies of the partial and full Schottky defect reactions are computed. We show that clustering of anion vacancies in the HfO layers is energetically favorable for sufficiently high defect concentrations and results in metallicity. © 2014 EPLA.

  5. Chemical stability and defect formation in CaHfO3

    KAUST Repository

    Alay-E-Abbas, Syed Muhammad; Nazir, Safdar; Mun Wong, Kin; Shaukat, Ali; Schwingenschlö gl, Udo

    2014-01-01

    Defects in CaHfO3 are investigated by ab initio calculations based on density functional theory. Pristine and anion-deficient CaHfO 3 are found to be insulating, whereas cation-deficient CaHfO 3 is hole-doped. The formation energies of neutral and charged cation and anion vacancies are evaluated to determine the stability in different chemical environments. Moreover, the energies of the partial and full Schottky defect reactions are computed. We show that clustering of anion vacancies in the HfO layers is energetically favorable for sufficiently high defect concentrations and results in metallicity. © 2014 EPLA.

  6. Defect formation in long Josephson junctions

    DEFF Research Database (Denmark)

    Gordeeva, Anna; Pankratov, Andrey

    2010-01-01

    We study numerically a mechanism of vortex formation in a long Josephson junction within the framework of the one-dimensional sine-Gordon model. This mechanism is switched on below the critical temperature. It is shown that the number of fluxons versus velocity of cooling roughly scales according...... to the power law with the exponent of either 0.25 or 0.5 depending on the temperature variation in the critical current density....

  7. Fermi level dependent native defect formation: Consequences for metal-semiconductor and semiconductor-semiconductor interfaces

    International Nuclear Information System (INIS)

    Walukiewicz, W.

    1988-02-01

    The amphoteric native defect model of the Schottky barrier formation is used to analyze the Fermi level pinning at metal/semiconductor interfaces for submonolayer metal coverages. It is assumed that the energy required for defect generation is released in the process of surface back-relaxation. Model calculations for metal/GaAs interfaces show a weak dependence of the Fermi level pinning on the thickness of metal deposited at room temperature. This weak dependence indicates a strong dependence of the defect formation energy on the Fermi level, a unique feature of amphoteric native defects. This result is in very good agreement with experimental data. It is shown that a very distinct asymmetry in the Fermi level pinning on p- and n-type GaAs observed at liquid nitrogen temperatures can be understood in terms of much different recombination rates for amphoteric native defects in those two types of materials. Also, it is demonstrated that the Fermi level stabilization energy, a central concept of the amphoteric defect system, plays a fundamental role in other phenomena in semiconductors such as semiconductor/semiconductor heterointerface intermixing and saturation of free carrier concentration. 33 refs., 6 figs

  8. Molecular dynamics simulation on the formation and annihilation behaviors of radiation defects in Li2O

    International Nuclear Information System (INIS)

    Takuji Oda; Satoru Tanaka; Yasuhisa Oya

    2006-01-01

    The influence of radiation defects is one of the main factors that determine tritium release behavior from blanket breeding materials in fusion reactors. Classical molecular dynamics simulation (MD) is a powerful technique to investigate the radiation damage processes, because it can provide atomic-scale information on the defects. In this study, we conducted radiation simulation for Li 2 O using MD and analyzed formation and annihilation behaviors of radiation defects, as a fundamental research for radiation response of Li-containing oxides. Buckingham type two-body potential model was used. In order to remove the unphysical impulsive force at short inter-ionic distances in Buckingham model, each potential function was connected to that of the ZBL potential models at around 0.8 A. NEV ensemble was employed with the initial simulation temperature of 0 K. 10 x 10 x 10 supercell consisting of 4000 Li 2 O was used as a unit cell under 3D periodic boundary conditions. Radiation simulation was initiated by introducing an energy of a certain direction to an ion, as a displacement energy. The lowest displacement energy by which a defect was created and survived beyond 5 ps was regarded as the threshold energy. 42 and 21 displacement directions were surveyed for Li and O, respectively, based on the symmetry of the Li 2 O crystal. In both Li and O defect formations, [100] displacement shows significantly lower threshold energy than [111] displacement. Li defects were easily created than O defects almost in all directions. In fact, the average threshold energy except [111] displacement, which possesses extremely high threshold energy, was 21 eV for Li and 49 eV for O. In some cases, no defect could survive beyond 5 ps even by higher displacement energies than the threshold energy, due to the self-annealing effect. The self-annealing completed basically within 1 ps after introduction of displacement energy. At around this time, velocity distribution of all ions in the system

  9. Clustering of cosmological defects at the time of formation

    International Nuclear Information System (INIS)

    Leese, R.; Prokopec, T.

    1991-01-01

    A simple model for the formation of global monopoles is considered. It is shown that they naturally form in clusters, with monopoles adjacent to antimonopoles, and vice-versa. The strong attraction between pole and antipole causes the clusters to collapse very rapidly, leading to the annihilation of most (62% in our model) of the original defects within a time τ, where τ is of the order of the correlation length. (orig.)

  10. The effect of temperature on primary defect formation in Ni–Fe alloy

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chengbin, E-mail: wangchengbin@sinap.ac.cn [Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800 (China); Zhang, Wei; Ren, Cuilan [Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800 (China); Huai, Ping [Key Laboratory of Nuclear Radiation and Nuclear Energy Technology, Chinese Academy of Sciences, Shanghai 201800 (China); Zhu, Zhiyuan [Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800 (China)

    2014-02-15

    Molecular dynamics (MD) simulations have been used to study the influence of temperature on defect generation and evolution in nickel and Ni–Fe alloy (with 15% and 50% Fe content) with a 10-keV primary knock-on atom (PKA) at six different temperatures from 0 to 1500 K. The recently available Ni–Fe potential is used with its repulsive part modified by Vörtler. The temporal evolution and temperature dependence of stable defect formation and in-cascade clustering processes are analysed. The number of stable defect and the interstitial clustering fraction are found to increase with temperature whereas the vacancy clustering fraction decreases with temperature. The alloy composition dependence of the stable defect number is also found for the PKA energy considered here. Additionally, a study of the temperature influence on the cluster size distribution is performed, revealing a systematic change in the cluster size distributions, with higher temperature cascades producing larger interstitial clusters.

  11. Energy landscape of defects in body-centered cubic metals

    International Nuclear Information System (INIS)

    Alexander, Rebecca

    2016-01-01

    The structural materials in nuclear reactors are subjected to severe irradiation conditions, leading to changes in their mechanical properties. The aging of these materials raises important issues such as those related to the safety of existing plants and future reactors. In many cases, materials with body-centered cubic bcc crystal structure are used with iron, tungsten, vanadium and tantalum as base metal. Collisions between irradiating particles and atoms constituting materials generate point defects whose migration leads to the formation of clusters responsible for aging. In this thesis, we studied the energetic properties of point defects in the bcc metals mentioned above at the atomic scale. Modeling point defects at the atomic scale can be achieved with different methods that differ only in the quality of the description of the interaction between atoms. Studies using accurate atomic interactions such ab initio calculations are computationally costly making it impossible to directly study clusters of large sizes. The modeling of atomic interactions using semi-empirical potentials reduces the reliability of predictive calculations but allow calculations for large-sized clusters. In this thesis we have developed a unique energy model for dislocation loops as well as for three-dimensional interstitial cluster of type C15. The resulting model has no size limit and can be set entirely by ab initio calculations. To test its robustness for large sizes of clusters we also set this model with semi-empirical potentials calculations and compared the predictions of the model to atomic simulations. With our development we have determined: (i) The relative stability of interstitial dislocation loops according to their Burgers vectors. (ii) The stability of the clusters C15 compared to the type of cluster loop. We showed that the C15 type clusters are more stable when they involve less than 41 interstitials in iron. (iii) In Ta we were able to show the same stability till

  12. Effect of hydrogen adsorption on the formation and annealing of Stone-Wales defects in graphene

    Science.gov (United States)

    Podlivaev, A. I.; Openov, L. A.

    2015-12-01

    The heights of energy barriers preventing the formation and annealing of Stone-Wales defects in graphene with a hydrogen atom adsorbed on the defect or in its immediate vicinity have been calculated using the atomistic computer simulation. It has been shown that, in the presence of hydrogen, both barriers are significantly lower than those in the absence of hydrogen. Based on the analysis of the potential energy surface, the frequency factors have been calculated for two different paths of the Stone-Wales transformation, and the temperature dependences of the corresponding annealing times of the defects have been found. The results obtained have been compared with the first-principles calculations and molecular dynamics data.

  13. Defect generation/passivation by low energy hydrogen implant for silicon solar cells

    International Nuclear Information System (INIS)

    Sopori, B.L.; Zhou, T.Q.; Rozgonyi, G.A.

    1990-01-01

    Low energy ion implant is shown to produce defects in silicon. These defects include surface damage, hydrogen agglomeration, formation of platelets with (111) habit plane and decoration of dislocations. Hydrogen also produces an inversion type of surface on boron doped silicon. These effects indicate that a preferred approach for passivation is to incorporate hydrogen from the back side of the cell. A backside H + implant technique is described. The results show that degree of passivation differs for various devices. A comparison of the defect structures of hydrogenated devices indicates that the structure and the distribution of defects in the bulk of the material plays a significant role in determining the degree of passivation

  14. Defect Formation and Electronic Transport at AlGaN/GaN Interfaces

    International Nuclear Information System (INIS)

    Haller, E.E.; Hsu, Leonardo; Walukiewicz, W.

    1997-01-01

    We have calculated the effects of charged defects located near an Al x Ga 1-x N/GaN heterointerface on the transport properties of the two dimensional electron gas confined at the interface and also determined the distribution of those defects taking into consideration the dependence of the formation energy on the Fermi level. In addition, we have investigated the effects of hydrostatic pressure on such modulation doped heterostructures and find that pressure can be used to make the determination of the properties of the two dimensional electron gas easier by eliminating parallel three dimensional conduction paths

  15. Study of residue type defect formation mechanism and the effect of advanced defect reduction (ADR) rinse process

    Science.gov (United States)

    Arima, Hiroshi; Yoshida, Yuichi; Yoshihara, Kosuke; Shibata, Tsuyoshi; Kushida, Yuki; Nakagawa, Hiroki; Nishimura, Yukio; Yamaguchi, Yoshikazu

    2009-03-01

    Residue type defect is one of yield detractors in lithography process. It is known that occurrence of the residue type defect is dependent on resist development process and the defect is reduced by optimized rinsing condition. However, the defect formation is affected by resist materials and substrate conditions. Therefore, it is necessary to optimize the development process condition by each mask level. Those optimization steps require a large amount of time and effort. The formation mechanism is investigated from viewpoint of both material and process. The defect formation is affected by resist material types, substrate condition and development process condition (D.I.W. rinse step). Optimized resist formulation and new rinse technology significantly reduce the residue type defect.

  16. O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

    KAUST Repository

    Omotayo Akande, Salawu; Chroneos, Alexander; Schwingenschlö gl, Udo

    2017-01-01

    that O vacancy formation is significantly easier in PrBaCo2O5.5 than in GdBaCo2O5.5, the difference in formation energy being hardly modified by antisite defects. While pyramidally coordinated Co atoms are not affected, we show that the presence

  17. Energetics and Defect Interactions of Complex Oxides for Energy Applications

    Science.gov (United States)

    Solomon, Jonathan Michael

    The goal of this dissertation is to employ computational methods to gain greater insights into the energetics and defect interactions of complex oxides that are relevant for today's energy challenges. To achieve this goal, the development of novel computational methodologies are required to handle complex systems, including systems containing nearly 650 ions and systems with tens of thousands of possible atomic configurations. The systems that are investigated in this dissertation are aliovalently doped lanthanum orthophosphate (LaPO4) due to its potential application as a proton conducting electrolyte for intermediate temperature fuel cells, and aliovalently doped uranium dioxide (UO2) due to its importance in nuclear fuel performance and disposal. First we undertake density-functional-theory (DFT) calculations on the relative energetics of pyrophosphate defects and protons in LaPO4, including their binding with divalent dopant cations. In particular, for supercell calculations with 1.85 mol% Sr doping, we investigate the dopant-binding energies for pyrophosphate defects to be 0.37 eV, which is comparable to the value of 0.34 eV calculated for proton-dopant binding energies in the same system. These results establish that dopant-defect interactions further stabilize proton incorporation, with the hydration enthalpies when the dopants are nearest and furthest from the protons and pyrophosphate defects being -1.66 eV and -1.37 eV, respectively. Even though our calculations show that dopant binding enhances the enthalpic favorability of proton incorporation, they also suggest that such binding is likely to substantially lower the kinetic rate of hydrolysis of pyrophosphate defects. We then shift our focus to solid solutions of fluorite-structured UO 2 with trivalent rare earth fission product cations (M3+=Y, La) using a combination of ionic pair potential and DFT based methods. Calculated enthalpies of formation with respect to constituent oxides show higher

  18. Electronic excitations in metallic systems: from defect annihilation to track formation

    International Nuclear Information System (INIS)

    Dunlop, A.; Lesueur, D.

    1991-01-01

    This paper presents an overview of the effects of high electronic energy deposition in metallic targets irradiated with GeV heavy ions. The main result of these investigations is that high electronic excitations lead to various and sometimes conflicting effects according to the nature of the target: - partial annealing of the defects induced by elastic collisions, - creation of additional disorder, - phase transformation (tracks formation and amorphization), - anisotropic growth. These different effects of high electronic energy deposition in metallic targets are probably manifestations at various degrees of the same basic energy transfer process between the excited electrons and the target atoms. Up to now no theoretical model explains these effects. 24 refs

  19. Molecular dynamics simulation of defect formation during energetic Cu deposition

    International Nuclear Information System (INIS)

    Gilmore, Charles M.; Sprague, James A.

    2002-01-01

    The deposition of energetic Cu atoms from 5 to 80 eV onto (0 0 1) Cu was simulated with molecular dynamics. The Cu-Cu interaction potential was a spline of the embedded atom potential developed from equilibrium data, and the universal scattering potential. Incident Cu atoms substituted for first layer substrate atoms by an exchange process at energies as low as 5 eV. Incident Cu atoms of 20 eV penetrated to the second substrate layer, and 20 eV was sufficient energy to produce interstitial defects. Incident atoms of 80 eV penetrated to the third atomic layer, produced interstitials 12 atomic layers into the substrate by focused replacement collision sequences, and produced sputtered atoms with a 16% yield. Interstitial clusters of up to 7 atoms were observed. The observed mechanisms of film growth included: the direct deposition of atoms into film equilibrium atom positions, the exchange of substrate atoms to equilibrium film atoms positions, and the migration of interstitials to equilibrium film atom positions. The relative frequency of each process was a function of incident energy. Since all observed growth mechanisms resulted in film atoms in equilibrium atomic positions, these simulations suggest that stresses in homoepitaxial Cu thin films are due to point defects. Vacancies would produce tensile strain and interstitial atoms would produce compressive strain in the films. It is proposed that immobile interstitial clusters could be responsible for retaining interstitial atoms and clusters in growing metal thin films

  20. Dark Energy and Structure Formation

    International Nuclear Information System (INIS)

    Singh, Anupam

    2010-01-01

    We study the gravitational dynamics of dark energy configurations. We report on the time evolution of the dark energy field configurations as well as the time evolution of the energy density to demonstrate the gravitational collapse of dark energy field configurations. We live in a Universe which is dominated by Dark Energy. According to current estimates about 75% of the Energy Density is in the form of Dark Energy. Thus when we consider gravitational dynamics and Structure Formation we expect Dark Energy to play an important role. The most promising candidate for dark energy is the energy density of fields in curved space-time. It therefore become a pressing need to understand the gravitational dynamics of dark energy field configurations. We develop and describe the formalism to study the gravitational collapse of fields given any general potential for the fields. We apply this formalism to models of dark energy motivated by particle physics considerations. We solve the resulting evolution equations which determine the time evolution of field configurations as well as the dynamics of space-time. Our results show that gravitational collapse of dark energy field configurations occurs and must be considered in any complete picture of our universe.

  1. Direct observation of cascade defect formation at low temperatures in ion-irradiated metals

    International Nuclear Information System (INIS)

    Muroga, T.; Hirooka, K.; Ishino, S.

    1984-01-01

    Direct transmission electron microscopy observations of cascade defect formation have been carried out in gold, Type 316 stainless steel, and aluminum irradiated by Al + , Ar - , and Xe + ions with energies between 80 and 400 keV. By utilizing a link of an ion accelerator to an electron microscope, in situ observations at low temperature (-150 0 C) have become possible. In gold, subcascade structures are clearly observed in all cases. Obvious dependence on projectile mass and energy is observed for cascade structure and vacancy clustering efficiency in gold and for defect visibility in aluminum and Type 316 stainless steel. A computer simulation calculation using MARLOWE shows subcascade distributions a little smaller in size and larger in number than the present observation

  2. Molecular dynamics simulations of high energy cascade in ordered alloys: Defect production and subcascade division

    Energy Technology Data Exchange (ETDEWEB)

    Crocombette, Jean-Paul, E-mail: jpcrocombette@cea.fr [CEA, DEN, Service de Recherches de Métallurgie Physique, UPSay, F-91191 Gif-sur-Yvette (France); Van Brutzel, Laurent [CEA, DEN, Service de Corrosion et du Comportement des Matériaux dans leur Environnement, UPSay, F-91191 Gif-sur-Yvette (France); Simeone, David [CEA, DEN, Service de Recherches de Métallurgie Appliqué, Matériaux Fonctionnels pour l' Energie, CNRS-CEA-ECP, UPSay, F-91191 Gif-sur-Yvette (France); Luneville, Laurence [CEA, DEN, Service d' Etudes des Réacteurs et de Mathématiques Appliquées, Matériaux Fonctionnels pour l' Energie, CNRS-CEA-ECP, UPSay, F-91191 Gif-sur-Yvette (France)

    2016-06-15

    Displacement cascades have been calculated in two ordered alloys (Ni{sub 3}Al and UO{sub 2}) in the molecular dynamics framework using the CMDC (Cell Molecular Dynamics for Cascade) code (J.-P. Crocombette and T. Jourdan, Nucl. Instrum. Meth. B 352, 9 (2015)) for energies ranking between 0.1 and 580 keV. The defect production has been compared to the prediction of the NRT (Norgett, Robinson and Torrens) standard. One observes a decrease with energy of the number of defects compared to the NRT prediction at intermediate energies but, unlike what is commonly observed in elemental solids, the number of produced defects does not always turn to a linear variation with ballistic energy at high energies. The fragmentation of the cascade into subcascades has been studied through the analysis of surviving defect pockets. It appears that the common knowledge equivalence of linearity of defect production and subcascades division does not hold in general for alloys. We calculate the average number of subcascades and average number of defects per subcascades as a function of ballistic energy. We find an unexpected variety of behaviors for these two average quantities above the threshold for subcascade formation.

  3. Molecular dynamics simulations of high energy cascade in ordered alloys: Defect production and subcascade division

    International Nuclear Information System (INIS)

    Crocombette, Jean-Paul; Van Brutzel, Laurent; Simeone, David; Luneville, Laurence

    2016-01-01

    Displacement cascades have been calculated in two ordered alloys (Ni_3Al and UO_2) in the molecular dynamics framework using the CMDC (Cell Molecular Dynamics for Cascade) code (J.-P. Crocombette and T. Jourdan, Nucl. Instrum. Meth. B 352, 9 (2015)) for energies ranking between 0.1 and 580 keV. The defect production has been compared to the prediction of the NRT (Norgett, Robinson and Torrens) standard. One observes a decrease with energy of the number of defects compared to the NRT prediction at intermediate energies but, unlike what is commonly observed in elemental solids, the number of produced defects does not always turn to a linear variation with ballistic energy at high energies. The fragmentation of the cascade into subcascades has been studied through the analysis of surviving defect pockets. It appears that the common knowledge equivalence of linearity of defect production and subcascades division does not hold in general for alloys. We calculate the average number of subcascades and average number of defects per subcascades as a function of ballistic energy. We find an unexpected variety of behaviors for these two average quantities above the threshold for subcascade formation.

  4. Cumulative approaches to track formation under swift heavy ion (SHI) irradiation: Phenomenological correlation with formation energies of Frenkel pairs

    Energy Technology Data Exchange (ETDEWEB)

    Crespillo, M.L., E-mail: mcrespil@utk.edu [Centro de Microanálisis de Materiales, CMAM-UAM, Cantoblanco, Madrid 28049 (Spain); Department of Materials Science & Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Agulló-López, F., E-mail: fal@uam.es [Centro de Microanálisis de Materiales, CMAM-UAM, Cantoblanco, Madrid 28049 (Spain); Zucchiatti, A. [Centro de Microanálisis de Materiales, CMAM-UAM, Cantoblanco, Madrid 28049 (Spain)

    2017-03-01

    Highlights: • Extensive survey formation energies Frenkel pairs and electronic stopping thresholds. • Correlation: track formation thresholds and the energies for Frenkel pair formation. • Formation energies Frenkel pairs discussed in relation to the cumulative mechanisms. • Amorphous track formation mechanisms: defect accumulation models versus melting. • Advantages cumulative models to deal with new hot topics: nuclear-electronic synergy. - Abstract: An extensive survey for the formation energies of Frenkel pairs, as representative candidates for radiation-induced point defects, is presented and discussed in relation to the cumulative mechanisms (CM) of track formation in dielectric materials under swift heavy ion (SHI) irradiation. These mechanisms rely on the generation and accumulation of point defects during irradiation followed by collapse of the lattice once a threshold defect concentration is reached. The physical basis of those approaches has been discussed by Fecht as a defect-assisted transition to an amorphous phase. Although a first quantitative analysis of the CM model was previously performed for LiNbO{sub 3} crystals, we have, here, adopted a broader phenomenological approach. It explores the correlation between track formation thresholds and the energies for Frenkel pair formation for a broad range of materials. It is concluded that the threshold stopping powers can be roughly scaled with the energies required to generate a critical Frenkel pair concentration in the order of a few percent of the total atomic content. Finally, a comparison with the predictions of the thermal spike model is discussed within the analytical Szenes approximation.

  5. Stringy models of modified gravity: space-time defects and structure formation

    International Nuclear Information System (INIS)

    Mavromatos, Nick E.; Sakellariadou, Mairi; Yusaf, Muhammad Furqaan

    2013-01-01

    Starting from microscopic models of space-time foam, based on brane universes propagating in bulk space-times populated by D0-brane defects (''D-particles''), we arrive at effective actions used by a low-energy observer on the brane world to describe his/her observations of the Universe. These actions include, apart from the metric tensor field, also scalar (dilaton) and vector fields, the latter describing the interactions of low-energy matter on the brane world with the recoiling point-like space-time defect (D-particle). The vector field is proportional to the recoil velocity of the D-particle and as such it satisfies a certain constraint. The vector breaks locally Lorentz invariance, which however is assumed to be conserved on average in a space-time foam situation, involving the interaction of matter with populations of D-particle defects. In this paper we clarify the role of fluctuations of the vector field on structure formation and galactic growth. In particular we demonstrate that, already at the end of the radiation era, the (constrained) vector field associated with the recoil of the defects provides the seeds for a growing mode in the evolution of the Universe. Such a growing mode survives during the matter dominated era, provided the variance of the D-particle recoil velocities on the brane is larger than a critical value. We note that in this model, as a result of specific properties of D-brane dynamics in the bulk, there is no issue of overclosing the brane Universe for large defect densities. Thus, in these models, the presence of defects may be associated with large-structure formation. Although our string inspired models do have (conventional, from a particle physics point of view) dark matter components, nevertheless it is interesting that the role of ''extra'' dark matter is also provided by the population of massive defects. This is consistent with the weakly interacting character of the D-particle defects, which predominantly interact only

  6. The formation of radiation defects in monohydrate of lithium sulfate

    International Nuclear Information System (INIS)

    Bahytzhan, A.B.; Zhussupov, A.A.; Kim, L.M.

    2005-01-01

    monohydrate is not observed, if the sample is irradiated by ultraviolet light 200-230 nm. Therefore one of the products photolysis of crystal water are atomic hydrogen. Formation the atomic hydrogen allows to explain the suppress recombination luminescence and decomposition of sulphate anions. It is shown by methods of quantum chemistry that the atomic hydrogen forms steady complexes with SO 3 - -, SO 4 - and O - . Thus radiolysis of crystal water can 'switch off' defects sulphate subsystem recombination processes. On the other hand at interaction anions SO 4 2- with atomic hydrogen the ions SO 3 - and OH - are formed with activation less. Alternative processes of interaction of products radiolysis of water molecules with sulphate anions is not established. It allows to assume, that the disintegration of defects SO 3 - is responsible for the recombination luminescence at 130 K. The spectrum of emission at 130 K consists one optical band with maximum at 3.1 eV. The same emission was observed in the potassium sulphate. It is connected with to disintegration defects SO 3 -

  7. Instrinsic defect energies of lithium hydride and lithium deuteride crystals

    International Nuclear Information System (INIS)

    Pandey, R.; Stoneham, A.M.

    1985-01-01

    A theoretical study has been made of the defect structure of lithium hydride and lithium deuteride. A potential model is obtained describing the statics and dynamics of these crystals. Intrinsic defect energies are calculated using the Harwell HADES program which is based on a generalised Mott-Littleton method. The results are in good agreement with the experimental data, and suggest that the vacancy and interstitial migration mechanisms of anions and cations are all comparable in their contribution to ionic conduction. (author)

  8. Defect Formation beyond Kibble-Zurek Mechanism and Holography

    Directory of Open Access Journals (Sweden)

    Paul M. Chesler

    2015-05-01

    Full Text Available We study the dynamic after a smooth quench across a continuous transition from the disordered phase to the ordered phase. Based on scaling ideas, linear response, and the spectrum of unstable modes, we develop a theoretical framework, valid for any second-order phase transition, for the early-time evolution of the condensate in the broken phase. Our analysis unveils a novel period of nonadiabatic evolution after the system passes through the phase transition, where a parametrically large amount of coarsening occurs before a well-defined condensate forms. Our formalism predicts a rate of defect formation parametrically smaller than the Kibble-Zurek prediction and yields a criterion for the breakdown of Kibble-Zurek scaling for sufficiently fast quenches. We numerically test our formalism for a thermal quench in a (2+1-dimensional holographic superfluid. These findings, of direct relevance in a broad range of fields including cold atom, condensed matter, statistical mechanics, and cosmology, are an important step toward a more quantitative understanding of dynamical phase transitions.

  9. Stress fields and energy of disclination-type defects in zones of localized elastic distortions

    Science.gov (United States)

    Sukhanov, Ivan I.; Tyumentsev, Alexander N.; Ditenberg, Ivan A.

    2016-11-01

    This paper studies theoretically the elastically deformed state and analyzes deformation mechanisms in nanocrystals in the zones of localized elastic distortions and related disclination-type defects, such as dipole, quadrupole and multipole of partial disclinations. Significant differences in the energies of quadrupole and multipole configurations in comparison with nanodipole are revealed. The mechanism of deformation localization in the field of elastic distortions is proposed, which is a quasi-periodic sequence of formation and relaxation of various disclination ensembles with a periodic change in the energy of the defect.

  10. Vacancy formation energy of Li(H,D) and Na(H,D) systems

    International Nuclear Information System (INIS)

    Islam, A.K.M.A.

    1993-06-01

    Vacancy defect formation energy (Schottky defect) of lighter hydrides and deuterides of alkali metals are discussed with reference to conductivity measurements and the recent computer simulation calculations. An empirical relation with Debye temperature is found to yield values of Schottky defect formation energies of Li(H,D) systems in agreement with experiments. The relationship is also utilized to obtain the formation energies for Na(H,D) systems for which experimental values are available in the literature. (author). 37 refs, 1 fig., 1 tab

  11. In Situ Observation of Antisite Defect Formation during Crystal Growth

    International Nuclear Information System (INIS)

    Kramer, M. J.; Napolitano, R. E.; Mendelev, M. I.

    2010-01-01

    In situ x-ray diffraction (XRD) coupled with molecular dynamics (MD) simulations have been used to quantify antisite defect trapping during crystallization. Rietveld refinement of the XRD data revealed a marked lattice distortion which involves an a axis expansion and a c axis contraction of the stable C11b phase. The observed lattice response is proportional in magnitude to the growth rate, suggesting that the behavior is associated with the kinetic trapping of lattice defects. MD simulations demonstrate that this lattice response is due to incorporation of 1% to 2% antisite defects during growth.

  12. Measurement of the energy stored in alkalihalogenids by radiation defects

    International Nuclear Information System (INIS)

    Schrey, P.

    1976-01-01

    The energy stored in alkali-halogen crystals after X-ray irradiation is studied at 11 K. Using a heat flux calorimeter designed especially for this experiment, single crystals are irradiated and the energy release is recorded as the temperature is increased proportional to time from 10 K to 50 K. The energy release spectra are compared with relevant optical measurements and thus a relation between energy release and tempering of point defects is established. The energy release peaks can be assigned definitly to tempering stages of the Frenkel pairs. For explanation a simple model is proposed. (orig./HPOE) [de

  13. Process of defect formation in alkaline halogenides contaminated with Eu2+ induced by non ionizing radiation

    International Nuclear Information System (INIS)

    Pedroza M, M.; Melendrez, R.; Barboza F, M.; Castaneda, B.

    2004-01-01

    The creation of defects in polluted alkaline halogenides with divalent impurities exposed to ionizing radiation is explained by means of the creation of auto trapped excitons (STE), which can be formed by means of the excitement of the halogen ion or through the trapping of electrons in centers V K taken place during the process of ionization of the halogen ion. The luminescent recombination of the exciton auto trapped produces a characteristic exciton luminescence and the recombination non radiative causes the formation of the Frenkel type defects, even of centers F - H. Experimentally has been demonstrated that the same type of glasses, exposed to radiation non ionizing of the type UV of around 230 nm, they produce defects similar Frenkel. The situation is interesting all time that photons of 230 nm (5.3 eV) they cannot create excitons directly since they are in an energy level of approximately 2.4 inferior eV to the necessary energy for the production of the same ones. In order to investigating the type of process of creation of defects with UV light energy below the energy of the band prohibited in polluted alkaline halogenides with Eu 2+ , mainly looking for experimental information that allows to explain the creation of defects taken place by the radiation non ionizing, one carries out the present work. It was found that, independently of the energy of the radiation used for the excitement, the emission comes from the transition 4f 6 5d(t 2g )-4f 7 ( 8 S 7/2 ) of the ion Eu 2+ characterized by a wide band centered in 420 nm and an additional component in 460 nm of possibly intrinsic origin. It was determined that so much the F centers and F z participate in the thermoluminescent processes and of optically stimulated luminescence, achieving to identify those peaks of Tl strictly associated to the F centers (peak in 470 K for the KCl: Eu 2+ ) and F z (peak in 370 K). Also, by means of a process of selective photo stimulation evidence was obtained that the F

  14. MD simulations to evaluate effects of applied tensile strain on irradiation-induced defect production at various PKA energies

    International Nuclear Information System (INIS)

    Miyashiro, S.; Fujita, S.; Okita, T.; Okuda, H.

    2012-01-01

    Highlights: ► Strain effects on defect formation were evaluated at various PKA energies by MD. ► Radiation-induced defects were increased numerically by external strain. ► Enhanced formation of larger clusters causes the numerical increase of defects. ► Strain influence on the number of defects was greatest at about 20 keV PKA. ► Cluster size, which is mostly affected by strain, was greater with higher PKA energy. - Abstract: Molecular Dynamics (MD) simulations were conducted to investigate the influence of applied tensile strain on defect production during cascade damages at various Primary Knock-on Atom (PKA) energies of 1–30 keV. When 1% strain was applied, the number of surviving defects increased at PKA energies higher than 5 keV, although they did not increase at 1 keV. The rate of increase by strain application was higher with higher PKA energy, and attained the maximum at 20 keV PKA energy with a subsequent gradual decrease at 30 keV PKA energy The cluster size, mostly affected by strain, was larger with higher PKA energy, although clusters with fewer than seven interstitials did not increase in number at any PKA energy.

  15. Impact of dopant profiles on the end of range defects for low energy germanium preamorphized silicon

    International Nuclear Information System (INIS)

    Camillo-Castillo, R.A.; Law, M.E.; Jones, K.S.

    2004-01-01

    As the industry continues to aggressively scale CMOS technology, the shift to lower energy ion implantation becomes essential. The consequent shallower amorphous layers result in dopant profiles that are in closer proximity to the end of range (EOR) damage and therefore a better understanding of the interaction between the dopant atoms and the EOR is required. A study is conducted on the influence of dopant profiles on the behavior of the EOR defects. Czochralski-grown silicon wafers are preamorphized with 1 x 10 15 cm -2 , 10 keV Ge + ions and subsequently implanted with 1 x 10 15 cm -2 , 1 keV B + ions. A sequence of rapid thermal and furnace anneals are performed at 750 deg. C under a nitrogen ambient for periods of 1 s up to 6 h. Plan view transmission electron microscopy (PTEM) reveals a significant difference in the defect evolution for samples with and without boron, suggesting that the boron influences the evolution of the EOR defects. The extended defects observed for samples which contain boron appear as dot-like defects which are unstable and dissolve after very short anneal times. The defect evolution however, in samples without boron follows an Oswald ripening behavior and form {3 1 1}-type defects and dislocation loops. Hall effect measurements denote a high initial activation and subsequent deactivation of the dopant atoms which is characteristic of the formation of boron interstitial clusters. Diffusion analyses via secondary ion mass spectroscopy (SIMS) support this theory

  16. First-principles study of defect formation in a photovoltaic semiconductor Cu2ZnGeSe4

    Science.gov (United States)

    Nishihara, Hironori; Maeda, Tsuyoshi; Wada, Takahiro

    2018-02-01

    The formation energies of neutral Cu, Zn, Ge, and Se vacancies in kesterite-type Cu2ZnGeSe4 were evaluated by first-principles pseudopotential calculations using plane-wave basis functions. The calculations were performed at typical points in Cu-(Zn1/2Ge1/2)-Se and Cu3Se2-ZnSe-GeSe2 pseudoternary phase diagrams for Cu2ZnGeSe4. The results were compared with those for Cu2ZnSnSe4, Cu2ZnGeS4, and Cu2ZnSnS4 calculated using the same version of the CASTEP program code. The results indicate that Cu vacancies are easily formed in Cu2ZnGeSe4 under the Cu-poor condition as in the above compounds and CuInSe2, suggesting that Cu2ZnGeSe4 is also a preferable p-type absorber material for thin-film solar cells. The formation energies of possible antisite defects, such as CuZn and CuGe, and of possible complex defects, such as CuZn+ZnCu, were also calculated and compared within the above materials. The antisite defect of CuZn, which has the smallest formation energy within the possible defects, is concluded to be the most hardly formed in Cu2ZnGeSe4 among the compounds.

  17. A study of defect cluster formation in vanadium by heavy ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Sekimura, Naoto; Shirao, Yasuyuki; Morishita, Kazunori [Tokyo Univ. (Japan)

    1996-10-01

    Formation of defect clusters in thin foils of vanadium was investigated by heavy ion irradiation. In the very thin region of the specimens less than 20 nm, vacancy clusters were formed under gold ion irradiation, while very few clusters were detected in the specimens irradiated with 200 and 400 keV self-ions up to 1 x 10{sup 16} ions/m{sup 2}. The density of vacancy clusters were found to be strongly dependent on ion energy. Only above the critical value of kinetic energy transfer density in vanadium, vacancy clusters are considered to be formed in the cascade damage from which interstitials can escape to the specimen surface in the very thin region. (author)

  18. Defect production and formation of helium-vacancy clusters due to cascades in α-iron

    International Nuclear Information System (INIS)

    Yang, L.; Zu, X.T.; Xiao, H.Y.; Gao, F.; Heinisch, H.L.; Kurtz, R.J.

    2007-01-01

    Displacement cascades are simulated by molecular dynamics methods in α-Fe containing different concentrations of substitutional He atoms. Primary knock-on atom (PKA) energies, E p , from 0.5 to 5 keV are considered at the irradiation temperature of 100 K. The concentration of He in Fe varies from 1 to 5 at%, and the results are compared with the simulations performed in pure α-Fe. We find that the total number of point defects increases with increasing He concentration. The present studies reveal the formation and the configurations of He-vacancy clusters in the cascades of α-Fe. Furthermore, the production efficiency of He-vacancy clusters increases with increasing He concentration and PKA energy. The nucleation mechanisms of He-vacancy clusters in displacement cascades are discussed in detail

  19. Modeling defect production in high energy collision cascades

    International Nuclear Information System (INIS)

    Heinisch, H.L.; Singh, B.N.

    1993-01-01

    A multi-model approach roach (MMA) to simulating defect production processes at the atomic scale is described that incorporates molecular dynamics (MD), binary collision approximation (BCA) calculations and stochastic annealing simulations. The central hypothesis of the MMA is that the simple, fast computer codes capable of simulating large numbers of high energy cascades (e.g., BCA codes) can be made to yield the correct defect configurations when their parameters are calibrated using the results of the more physically realistic MD simulations. The calibration procedure is investigated using results of MD simulations of 25 keV cascades in copper. The configurations of point defects are extracted from the MD cascade simulations at the end of the collisional phase, similar to the information obtained with a binary collision model. The MD collisional phase defect configurations are used as input to the ALSOME annealing simulation code, and values of the ALSOME quenching parameters are determined that yield the best fit to the post-quenching defect configurations of the MD simulations

  20. Defect formation in heavily doped Si upon irradiation

    International Nuclear Information System (INIS)

    Gubskaya, V.I.; Kuchinskii, P.V.; Lomako, V.M.

    1981-01-01

    The rates of the carrier removal and radiation defect introduction into n- and p-Si in the concentration range of 10 14 to 10 17 cm -3 upon 7-MeV-electron irradiation have been studied. The spectrum of the vacancy-type defects, defining the carrier removal rate in lightly doped crystals has been found. With doping level increase the carrier removal rate grows irrespective of conductivity type, and at n 0 , p 0 > 10 17 cm -3 is close to the total displacement number. At the same time a decrease in the introduction rate of the known vacancy-type defects is observed. x It is shown that a considerable growth of the carrier removal rate is defined neither by introduction of shallow compensating centers, nor by change in the primary defect charge state. It is suggested that at high doping impurity concentrations compensation in Si is due to the introduction of complexes doping impurity-interstitial or (impurity atom-interstitial) + vacancy, which give deep levels. (author)

  1. Effect of defects on the small polaron formation and transport properties of hematite from first-principles calculations.

    Science.gov (United States)

    Smart, Tyler J; Ping, Yuan

    2017-10-04

    Hematite (α-Fe 2 O 3 ) is a promising candidate as a photoanode material for solar-to-fuel conversion due to its favorable band gap for visible light absorption, its stability in an aqueous environment and its relatively low cost in comparison to other prospective materials. However, the small polaron transport nature in α-Fe 2 O 3 results in low carrier mobility and conductivity, significantly lowering its efficiency from the theoretical limit. Experimentally, it has been found that the incorporation of oxygen vacancies and other dopants, such as Sn, into the material appreciably enhances its photo-to-current efficiency. Yet no quantitative explanation has been provided to understand the role of oxygen vacancy or Sn-doping in hematite. We employed density functional theory to probe the small polaron formation in oxygen deficient hematite, N-doped as well as Sn-doped hematite. We computed the charged defect formation energies, the small polaron formation energy and hopping activation energies to understand the effect of defects on carrier concentration and mobility. This work provides us with a fundamental understanding regarding the role of defects on small polaron formation and transport properties in hematite, offering key insights into the design of new dopants to further improve the efficiency of transition metal oxides for solar-to-fuel conversion.

  2. Defect production and subsequent effects induced by electronic energy loss of swift heavy ion

    International Nuclear Information System (INIS)

    Hou Mingdong; Liu Jie; Sun Youmei; Yin Jingmin; Yao Huijun; Duan Jinglai; Mo Dan; Zhang Ling; Chen Yanfeng; Chinese Academy of Sciences, Beijing

    2008-01-01

    Swift heavy ion in matter is one of forfront fields of nuclear physics in the world. A series of new phenomena were discovered in recent years. The history and sta- tus on the development of this field were reviewed. Electronic energy loss effects induced by swift heavy ion irradiation, such as defect production and evolution, ion latent track formation, phase transformation and anisotropy plastic deformation were introduced emphatically. A trend of future investigation was explored. (authors)

  3. On the Enthalpy and Entropy of Point Defect Formation in Crystals

    Science.gov (United States)

    Kobelev, N. P.; Khonik, V. A.

    2018-03-01

    A standard way to determine the formation enthalpy H and entropy S of point defect formation in crystals consists in the application of the Arrhenius equation for the defect concentration. In this work, we show that a formal use of this method actually gives the effective (apparent) values of these quantities, which appear to be significantly overestimated. The underlying physical reason lies in temperature-dependent formation enthalpy of the defects, which is controlled by temperature dependence of the elastic moduli. We present an evaluation of the "true" H- and S-values for aluminum, which are derived on the basis of experimental data by taking into account temperature dependence of the formation enthalpy related to temperature dependence of the elastic moduli. The knowledge of the "true" activation parameters is needed for a correct calculation of the defect concentration constituting thus an issue of major importance for different fundamental and application issues of condensed matter physics and chemistry.

  4. Characterisation and modelling of defect formation in direct-chill cast AZ80 alloy

    Energy Technology Data Exchange (ETDEWEB)

    Mackie, D.; Robson, J.D.; Withers, P.J. [School of Materials, University of Manchester, Manchester M13 9PL (United Kingdom); Turski, M. [Magnesium Elektron UK, Rake Lane, Manchester, M27 8BF (United Kingdom)

    2015-06-15

    Wrought magnesium alloys for demanding structural applications require high quality defect free cast feedstock. The aim of this study was to first identify and characterise typical defects in direct chill cast magnesium–aluminium–zinc (AZ) alloy billet and then use modelling to understand the origins of these defects so they can be prevented. Defects were first located using ultrasonic inspection and were then characterised using X-ray computed tomography (XCT) and serial sectioning, establishing the presence of oxide films and intermetallic particles Al{sub 8}Mn{sub 5} in all defects. A model was developed to predict the flow patterns and growth kinetics of the intermetallic phases during casting, which influence the formation of defects. Simulation of the growth of the intermetallic particles demonstrated that precipitation from the liquid occurs in the mould. The combination of the entrained oxide films and intermetallic particles recirculates in the liquid metal and continues to grow, until large enough to settle, which is predicted to occur at the centre of the mould where the flow is the slowest. Based on these predictions, strategies to reduce the susceptibility to defect formation are suggested. - Highlights: • Casting defects in magnesium direct chill casting have been imaged and characterised in 3-dimensions. • The occurrences of co-located clusters of particles and oxide films have been characterised and explained. • A coupled model has been developed to help interpret the observed trend for defects located towards the centre of billets.

  5. Characterisation and modelling of defect formation in direct-chill cast AZ80 alloy

    International Nuclear Information System (INIS)

    Mackie, D.; Robson, J.D.; Withers, P.J.; Turski, M.

    2015-01-01

    Wrought magnesium alloys for demanding structural applications require high quality defect free cast feedstock. The aim of this study was to first identify and characterise typical defects in direct chill cast magnesium–aluminium–zinc (AZ) alloy billet and then use modelling to understand the origins of these defects so they can be prevented. Defects were first located using ultrasonic inspection and were then characterised using X-ray computed tomography (XCT) and serial sectioning, establishing the presence of oxide films and intermetallic particles Al 8 Mn 5 in all defects. A model was developed to predict the flow patterns and growth kinetics of the intermetallic phases during casting, which influence the formation of defects. Simulation of the growth of the intermetallic particles demonstrated that precipitation from the liquid occurs in the mould. The combination of the entrained oxide films and intermetallic particles recirculates in the liquid metal and continues to grow, until large enough to settle, which is predicted to occur at the centre of the mould where the flow is the slowest. Based on these predictions, strategies to reduce the susceptibility to defect formation are suggested. - Highlights: • Casting defects in magnesium direct chill casting have been imaged and characterised in 3-dimensions. • The occurrences of co-located clusters of particles and oxide films have been characterised and explained. • A coupled model has been developed to help interpret the observed trend for defects located towards the centre of billets

  6. Argon defect complexes in low energy Ar irradiated molybdenum

    International Nuclear Information System (INIS)

    Veen, A. van; Buters, W.T.M.; Kolk, G.J. van der; Caspers, L.M.; Armstrong, T.R.

    1982-01-01

    Thermal desorption spectrometry has been used to study the defects created in Mo irradiated along the direction with Ar ions ranging in energy from 0.1 to 2 keV. In addition to monitoring the release of the implanted Ar, additional information has been obtained by decoration of the defects with low energy helium and subsequent monitoring of the helium release. The studies show evidence that the Ar can be trapped in both substitutional sites and in a configuration in which the Ar is associated with vacancies (ArVsub(n), n >= 2). Most of the Ar implanted at high energy is released at approx. equal to 1500 K by thermal vacancy assisted diffusion. Argon trapped closer to the surface is released at lower temperatures via at least three different surface related release mechanisms. Additional results are presented on the interaction of self interstitial atoms (introduced by 100 eV Xe bombardment) with the Ar defects. Substitutional Ar is found to convert to interstitial Ar which seems to be mobile at room temperature. The Ar-vacancy complexes are found to be reduced to substitutional Ar. The results of atomistic calculations of the release mechanisms will also be presented. (orig.)

  7. Extrinsic Mechanisms Involved in Age-Related Defective Bone Formation

    DEFF Research Database (Denmark)

    Trinquier, Anne Marie-Pierre Emilie; Kassem, Moustapha

    2011-01-01

    Context: Age-related bone loss is associated with progressive changes in bone remodeling characterized by decreased bone formation relative to bone resorption. Both trabecular and periosteal bone formation decline with age in both sexes, which contributes to bone fragility and increased risk of f...

  8. A model for the formation of lattice defects at silicon oxide precipitates in silicon

    International Nuclear Information System (INIS)

    Vanhellemont, J.; Gryse, O. de; Clauws, P.

    2003-01-01

    The critical size of silicon oxide precipitates and the formation of lattice defects by the precipitates are discussed. An expression is derived allowing estimation of self-interstitial emission by spherical precipitates as well as strain build-up during precipitate growth. The predictions are compared with published experimental data. A model for stacking fault nucleation at oxide precipitates is developed based on strain and self-interstitial accumulation during the thermal history of the wafer. During a low-temperature treatment high levels of strain develop. During subsequent high-temperature treatment, excess strain energy in the precipitate is released by self-interstitial emission leading to favourable conditions for stacking fault nucleation

  9. Primary defect production by high energy displacement cascades in molybdenum

    Energy Technology Data Exchange (ETDEWEB)

    Selby, Aaron P. [Department of Nuclear Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Xu, Donghua, E-mail: xudh@utk.edu [Department of Nuclear Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Juslin, Niklas; Capps, Nathan A. [Department of Nuclear Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Wirth, Brian D. [Department of Nuclear Engineering, University of Tennessee, Knoxville, TN 37996 (United States); Oak Ridge National Laboratory, P.O. Box 2008, MS6003, Oak Ridge, TN 37831 (United States)

    2013-06-15

    We report molecular dynamics simulations of primary damage in molybdenum produced by high energy displacement cascades on the femto- to pico-second and Angstrom to nanometer scales. Clustering directly occurred for both interstitials and vacancies in the 1–50 keV cascade energy range explored. Point defect survival efficiency and partitioning probabilities into different sized clusters were quantified. The results will provide an important reference for kinetic models to describe the microstructural evolution in Mo under ion or neutron irradiations over much longer time and length scales.

  10. Influence of pretreatment temperature cycling on the radiating defect formation in silicon doped by samarium

    International Nuclear Information System (INIS)

    Abdurakhmanov, K.P.; Nazyrov, D.E.

    2006-01-01

    Full text: The raise of thermal and radiation stability as it is known, is one of actual problems of physics semiconductors. Recently it is established, that the rare-earth elements (REE) raise a stability of silicon to exterior action. In this connection the investigation of silicon doped REE by samarium and influence on its properties of heat treatments and radiation exposure is important. In sectional operation the outcomes of investigations of influence of samarium on thermal (600 degree C are reduced; 600 deg. + 900 deg. C; 900 deg. C; 900 deg. C + 600 deg. C; 1100 deg. C; 600 deg. C + 900 deg. C + 1100 deg. C; 900 deg. C + 600 deg. C + 1100 deg. C) thermal defect formation and radiation defect formation (exposure of γ-quanta 60 Co) both in beforehand wrought, and in thermally unfinished samples. After each cycle of heat treatments samples cool fast (throwing off in oil) or slowly (together with the furnace). Doping n-silicon REE by gadolinium and samarium was carried out during cultivation. The concentration of gadolinium and samarium in silicon, on sectional of a neutron-activation analysis was equaled 10 14 - 10 18 cm -3 . As control is model monocrystal silicon such as KEP-15/50. Para-meters of deep levels originating in control and doped REE samples, both past heat treatment or temperature cycling, and irradiated by the γ-quanta are defined by methods of a capacity spectroscopy: DLTS and IRC. The obtained outcomes have shown, that in irradiated with the γ-quanta 60 Co deep levels samples are formed with energies: E C -0,17 eV, E C -0,32 eV, EC-0,41 eV. Thus the parameters of deep levels vary depending on requirements of prestress heat treatment. For example heat treatment at 600 deg. C essentially increments a velocity of introduction of and centre (deep level of E C -0,17 eV), in comparison with a velocity of introduction of this level in samples with prestress heat treatment at 900 deg. C. In samples n-Si doped by samarium effectiveness of formation

  11. Interfacial Energy and Fine Defect Structures for Incoherent Films

    OpenAIRE

    Cermelli, Paolo; Gurtin, Morton E.; Leoni, Giovanni

    1999-01-01

    This note summarizes recent results in which modern techniques of the calculus of variations are used to obtain qualitative features of film-substrate interfaces for a broad class of interfacial energies. In particular, we show that the existence of a critical thickness for incoherency and the formation of interfacial dislocations depend strongly on the convexity and smoothness of the interfacial energy function.

  12. Defect formation and magnetic properties of Co-doped GaN crystal and nanowire

    International Nuclear Information System (INIS)

    Shi, Li-Bin; Liu, Jing-Jing; Fei, Ying

    2013-01-01

    Theoretical calculation based on density functional theory (DFT) and generalized gradient approximation (GGA) has been carried out in studying defect formation and magnetic properties of Co doped GaN crystal and nanowire (NW). Co does not exhibit site preference in GaN crystal. However, Co occupies preferably surface sites in GaN NW. Transition level of the defect is also investigated in GaN crystal. We also find that Co Ga (S) in NW does not produce spin polarization and Co Ga (B) produces spontaneous spin polarization. Ferromagnetic (FM) and antiferromagnetic (AFM) couplings are analyzed by six different configurations. The results show that AFM coupling is more stable than FM coupling for Co doped GaN crystal. It is also found from Co doped GaN NW calculation that the system remains FM stability for majority of the configurations. Magnetic properties in Co doped GaN crystal can be mediated by N and Ga vacancies. The FM and AFM stability can be explained by Co 3d energy level coupling

  13. Formation of defects in tellurium at various levels of gravitation

    International Nuclear Information System (INIS)

    Parfen'ev, R.V.; Farbshtejn, I.I.; Shul'pina, I.L.; Yakimov, S.V.; Shalimov, V.P.; Turchaninov, A.M.

    2002-01-01

    One investigated into effect of gravitation conditions during tellurium crystallization (ranging from microgravitation up to increased gravitation - 5g 0 ) on concentration of neutral (N D ) and electrically active (N AD ) acceptor structure defects in specimens grown both under complete remelting of parent ingot and under directed recrystallization of ingot with inoculation. N AD and N D concentrations and their distribution along the specimen depth were determined on the basis of analysis of electrical characteristics (conductivity and the Hall effect) measured along ingots within 1.6-300 K temperature range. The results were compared with characteristics of specimens grown following the similar program under normal conditions. At complete remelting under microgravitation one detected attributes of strong supercooling and spontaneous crystallization, as well as, of specimen resistance oscillation by its depth caused by N D modulation [ru

  14. Electronic structure of the actinides and their dioxides. Application to the defect formation energy and krypton solubility in uranium dioxide; Etude de la structure electronique des actinides et de leurs dioxydes. Application aux defauts ponctuels et aux gaz de fission dans le dioxyde d`uranium

    Energy Technology Data Exchange (ETDEWEB)

    Petit, T. [CEA Centre d`Etudes Nucleaires de Grenoble, 38 (France)]|[CEA Centre d`Etudes de Grenoble, 38 (France). Dept. de Thermohydraulique et de Physique

    1996-09-28

    Uranium dioxide is the standard nuclear fuel used in French h power plants. During irradiation, fission products such as krypton and xenon are created inside fuel pellets. So, gas release could become, at very high burnup, a limiting factor in the reactor exploitation. To study this subject, we have realised calculations using the Density Functional Theory (DFT) into the Local Density Approximation (LDA) and the Atomic Sphere Approximation (ASA). First, we have validated our approach by calculating cohesive properties of thorium, protactinium and uranium metals. The good agreement between our results and experimental values implies that 5f electrons are itinerant. Calculated lattice parameter, cohesive energy and bulk modulus for uranium and thorium dioxides are in very good agreement with experiment. We show that binding between uranium and oxygen atoms is not completely ionic but partially covalent. The question of the electrical conductivity still remains an open problem. We have been able to calculate punctual defect formation energies in uranium dioxide. Accordingly to experimental observations, we find that it is easier to create a defect in the oxygen sublattice than in the uranium sublattice. Finally, we have been able to predict a probable site of krypton atoms in nuclear fuel: the Schottky trio. Experiences of Extended X-ray Absorption Fine structure Spectroscopy (EXAFS) and X-ray Photoelectron Spectroscopy (XPS) on uranium dioxide doped by ionic implantation will help us in the comprehension of the studied phenomena and the interpretation of our calculations. (author). 256 refs.

  15. Mechanisms of defect production and atomic mixing in high energy displacement cascades: A molecular dynamics study

    International Nuclear Information System (INIS)

    Diaz de la Rubia, T.; Guinan, M.W.

    1991-01-01

    We have performed molecular dynamics computer simulation studies of displacement cascades in Cu at low temperature. For 25 keV recoils we observe the splitting of a cascade into subcascades and show that cascades in Cu may lead to the formation of vacancy and interstitial dislocation loops. We discuss a new mechanism of defect production based on the observation of interstitial prismatic dislocation loop punching from cascades at 10 K. We also show that below the subcascade threshold, atomic mixing in the cascade is recoil-energy dependent and obtain a mixing efficiency that scales as the square root of the primary recoil energy. 44 refs., 12 figs

  16. Effect of the defect-phosphorus atom complex interaction on the formation of the properties of neutron-doped silicon

    International Nuclear Information System (INIS)

    Kolesnik, L.I.; Lejferov, B.M.

    1984-01-01

    Radiation-induced defect annealing and changes in the concentration of substituting phosphorus atoms in silicon irradiated with different neutron doses have been studied by the low-temperature photoluminescence (PL) method at 4 K. Based on the PL spectrum character dependence on the fast-to-thermal neutron ration in a flux, series of lines and bands associated with the preferential formation of radiation-induced defects (within the 1.100 eV energy range) and with the presence of phosphorus impurity (1.15-1.12 eV) are identified. Some peculiarities are studied of the stage-by-stage annealing (250-500, 430-600, 600-800 deg C) of recombination-active centers (RAC) determining the radiation in the mentioned spectrum region. The relation between the RAC variations within the 1.12-1.15 eV range and the substituting phosphorus atom concentration in the 400-500 deg C temperature range is found. Activation energy of the substituting phosphorus atom concentration variation is estimated (approximately 0.5 eV). It is shown that the formation of defect-phosphorus complexes plays an important role in the formation of neutron-doped silicon properties, the presence of fast neutron in a flux being most importants

  17. Formation of oxygen-related defects enhanced by fluorine in BF{sub 2}{sup +}-implanted Si studied by a monoenergetic positron beam

    Energy Technology Data Exchange (ETDEWEB)

    Uedono, Akira; Moriya, Tsuyoshi; Tanigawa, Shoichiro [Tsukuba Univ., Ibaraki (Japan). Inst. of Materials Science; Kawano, Takao; Nagai, Ryo; Umeda, Kazunori

    1995-12-01

    Defects in 25-keV BF{sub 2}{sup +}- or As{sup +}-implanted Si specimens were probed by a monoenergetic positron beam. For the As{sup +}-implanted specimen, the depth profile of defects was obtained from measurements of Doppler broadening profiles as a function of incident positron energy. The major species of the defects was identified as divacancies. For ion-implanted specimens after annealing treatment, oxygen-related defects were found to be formed. For the BF{sub 2}{sup +}-implanted specimen before annealing treatment, such defects were formed in the subsurface region, where oxygen atoms were implanted by recoil from oxide films. This was attributed to enhanced formation of oxygen-related defects by the presence of F atoms. (author)

  18. Defect pair formation in fluorine and nitrogen codoped TiO2

    Science.gov (United States)

    Kordatos, A.; Kelaidis, N.; Chroneos, A.

    2018-04-01

    Titanium oxide is extensively investigated because of its high chemical stability and its photocatalytic properties; nevertheless, the large band gap limits its activity to a small portion of the solar spectrum. Nitrogen and fluorine codoping is an efficient defect engineering strategy to increase the photocatalytic activity of titanium oxide. In the present study, we apply density functional theory to investigate the interaction of nitrogen with fluorine and the formation of defect pairs. We show that in fluorine and nitrogen codoped titanium oxide, the FiNi, FONi, and FiNTi defects can form. Their impact on the electronic structure of titanium oxide is discussed.

  19. Influence of rare earth elements on radiation defect formation in silicon

    International Nuclear Information System (INIS)

    Nazyrov, D.E.

    2006-01-01

    Full text: It is known that efficiency of form and kinetics annealing of radiation defects influence greatly presence of initial in controlling electrically active or inactive impurities, their concentration and position in a lattice of a semiconductor. From this point of view of impurities of group of rare earths elements (REE) are of great interest, they interact with primary radiation defects creating electrically passive complexes such as . Thus they increase radiation stability of silicon. The purpose of the given work was the investigation of effect of irradiation by γ-quanta 60 Co properties of silicon doped REE-by samarium, gadolinium and erbium. The doping of silicon was carried out by growth process. Concentration of REE - samarium, gadolinium and erbium in silicon according to neutron-activation analysis equaled 10 14 /5·10 18 cm 2 . Silicon doped by phosphorus - 15/50 Ωcm were used as control samples. The results of investigations were obtained from DLTS (deep level transient spectroscopy) measurements, Hall effect and electrical measurements on definition of a resistivity, lifetime of minority carriers of a charge and optically active of concentrations of oxygen and carbon. The optical recharge by the infrared light emitting diode (P=10 mV, λ=0,95 μm) was used for investigation of deep levels (DL) situated in lower half of band gap. In control samples irradiated by the γ-quanta 60 Co with a dose 10 16 / 5·10 18 cm -2 formation DL was found in band, the parameters of which are well-known: A-, E-centers etc. Depending on a dose of an effect of irradiate in an energy spectrum of radiation defects in Si of essential changes, except for concentration is not observed. The deep levels concentration the E c -0,17 eV and E c -0,4 eV in Si is essentially reduced with respect control samples. The comparison the dose of associations of observable levels in irradiated n-Si with similar associations in control samples shows, that a velocity of introduction

  20. Formation fracturing by energy waves

    Energy Technology Data Exchange (ETDEWEB)

    Brandon, C W

    1966-11-28

    A method described for recovering oil from an oil strata penetrated by a well bore includes a step of applying fluid pressure to the interior of the well bore across the face of the stratum, and alternately varying the applied fluid pressure, first above and then below the reservoir pressure. This is in order to fracture and break up the face of the strata from internal pressure exerted on the strata. The pressure is affected using liquefied gas at low pressure across the formation.

  1. Radiation-induced defects formation in Bi-containing vitreous chalcogenides

    International Nuclear Information System (INIS)

    Shpotyuk, O.; Vakiv, M.; Balitska, V.; Kovalskiy, A.

    1997-01-01

    Processes of formation and annihilation of coordination defects in As 2 Se 3 Bi y and (As 2 Se 3 )(Bi 2 Se 3 ) y amorphous chalcogenide semiconductors induced by influence of Co 60 gamma-irradiation are investigated by photoelectric spectroscopy method. It is obtained that radiation-induced changes of photoelectrical properties on bioconcentration of As 2 Se 3 Bi y glasses are characterized by anomalous concentration dependence. The nature of this effect is associated with diamagnetic coordination defects formation. (author). 19 refs, 3 figs

  2. Radiation-induced defects formation in Bi-containing vitreous chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Shpotyuk, O.; Vakiv, M.; Balitska, V.; Kovalskiy, A. [Institute of Materials, Lvov (Ukraine)

    1997-12-01

    Processes of formation and annihilation of coordination defects in As{sub 2}Se{sub 3}Bi{sub y} and (As{sub 2}Se{sub 3})(Bi{sub 2}Se{sub 3}){sub y} amorphous chalcogenide semiconductors induced by influence of Co{sup 60} gamma-irradiation are investigated by photoelectric spectroscopy method. It is obtained that radiation-induced changes of photoelectrical properties on bioconcentration of As{sub 2}Se{sub 3}Bi{sub y} glasses are characterized by anomalous concentration dependence. The nature of this effect is associated with diamagnetic coordination defects formation. (author). 19 refs, 3 figs.

  3. Defective tubulin organization and proplatelet formation in murine megakaryocytes lacking Rac1 and Cdc42

    DEFF Research Database (Denmark)

    Pleines, Irina; Dütting, Sebastian; Cherpokova, Deya

    2013-01-01

    Blood platelets are anuclear cell fragments that are essential for blood clotting. Platelets are produced by bone marrow megakaryocytes (MKs), which extend protrusions, or so-called proplatelets, into bone marrow sinusoids. Proplatelet formation requires a profound reorganization of the MK actin...... normally in vivo but displayed highly abnormal morphology and uncontrolled fragmentation. Consistently, a lack of Rac1/Cdc42 virtually abrogated proplatelet formation in vitro. Strikingly, this phenotype was associated with severely defective tubulin organization, whereas actin assembly and structure were...

  4. Formation of defect-free 6FDA-DAM asymmetric hollow fiber membranes for gas separations

    KAUST Repository

    Xu, Liren; Zhang, Chen; Rungta, Meha; Qiu, Wulin; Liu, Junqiang; Koros, William J.

    2014-01-01

    This paper reports the formation of defect-free 6FDA-DAM asymmetric hollow fiber membranes. 6FDA-polyimides are of great interest for advanced gas separation membranes, and 6FDA-DAM polyimide is a representative polymer in this family

  5. Formation of social and household skills in children with hand defects.

    Science.gov (United States)

    Klimon, Nataly; Koryukov, Alexander; Loseva, Nina; Starobina, Elena

    2015-08-01

    The aim of this study was to consider the peculiarities of forming social and household skills, and the criteria for their evaluation, as well as an assessment of functional capacity, in children with hand defects both before and after surgical treatment and rehabilitation courses using a system of games. We elaborated and implemented a program of social rehabilitation of preschool children with congenital and acquired hand defects for the development of their functional capabilities and the formation of social and household skills after surgical treatment and prosthetics using play therapy methods. As part of this work, 140 preschool children aged 3-7 years underwent social rehabilitation. Most of the children had congenital hand defects-122 children (87 %): 96 children (79 %) with ectrodactylia, adactylia, hypoplasia, aplasia, hand splitting, club hand, or partial gigantism; 26 children (21 %) with congenital syndactylism and constricted bonds and 18 children (13 %) with acquired defects (burn deformity, amputation). 110 children (79 %) had reached the stage of surgical correction; 30 children (21 %) reached the stage of prosthetics. Most of the children participating in the experiment (78 children, 56 %) had defects of fingers on one hand. The program aimed at solving specific rehabilitation tasks: formation and improvement of all possible types of grip under the existing defect including those after surgery and prosthetics; development of tactile sensations in fingers; development of fine motor skills; increase in range of motion in all joints of the damaged hand; development of attention and concentration; formation of social and household skills appropriate to age; and development of the ability to achieve the set task. Analysis of the level of social and household skills of children with hand defects undergoing rehabilitation treatment at the hospital depending on the age prior to medical and social rehabilitation showed that preschool children with

  6. Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

    Science.gov (United States)

    Saleel, V. P. Saleel Ahammad; Chitra, D.; Veluraja, K.; Eithiraj, R. D.

    2018-04-01

    Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.

  7. Formation of Defect-Free Latex Films on Porous Fiber Supports

    KAUST Repository

    Lively, Ryan P.

    2011-09-28

    We present here the creation of a defect-free polyvinylidene chloride barrier layer on the lumen-side of a hollow fiber sorbent. Hollow fiber sorbents have previously been shown to be promising materials for enabling low-cost CO 2 capture, provided a defect-free lumen-side barrier layer can be created. Film experiments examined the effect of drying rate, latex age, substrate porosity (porous vs nonporous), and substrate hydrophobicity/ hydrophilicity. Film studies show that in ideal conditions (i.e., slow drying, fresh latex, and smooth nonporous substrate), a defect-free film can be formed, whereas the other permutations of the variables investigated led to defective films. These results were extended to hollow fiber sorbents, and despite using fresh latex and relatively slow drying conditions, a defective lumen-side layer resulted. XRD and DSC indicate that polyvinylidene chloride latex develops crystallinity over time, thereby inhibiting proper film formation as confirmed by SEM and gas permeation. This and other key additional challenges associated with the porous hollow fiber substrate vs the nonporous flat substrate were overcome. By employing a toluene-vapor saturated drying gas (a swelling solvent for polyvinylidene chloride) a defect-free lumen-side barrier layer was created, as investigated by gas and water vapor permeation. © 2011 American Chemical Society.

  8. Formation of defect-free 6FDA-DAM asymmetric hollow fiber membranes for gas separations

    KAUST Repository

    Xu, Liren

    2014-06-01

    This paper reports the formation of defect-free 6FDA-DAM asymmetric hollow fiber membranes. 6FDA-polyimides are of great interest for advanced gas separation membranes, and 6FDA-DAM polyimide is a representative polymer in this family with attractive dense film properties for several potential applications. The work reported here for the 6FDA-DAM polyimide provides insight for the challenging fabrication of defect-free asymmetric hollow fiber membranes for this class of 6FDA-polyimides, which behave rather different from lower free volume polymers. Specifically, the 6FDA based materials show relatively slow phase separation rate in water quench baths, which presents a challenge for fiber spinning. For convenience, we refer to the behavior as more "non-solvent resistant" in comparison to other lower free volume polymers, since the binodal phase boundary is displaced further from the conventional position near the pure polymer-solvent axis on a ternary phase diagram in conventional polymers like Matrimid® and Ultem®. The addition of lithium nitrate to promote phase separation has a useful impact on 6FDA-DAM asymmetric hollow fiber formation. 6FDA-DAM phase diagrams using ethanol and water as non-solvent are reported, and it was found that water is less desirable as a non-solvent dope additive for defect-free fiber spinning. Phase diagrams are also reported for 6FDA-DAM dope formulation with and without the addition of lithium nitrate, and defect-free asymmetric hollow fiber membranes are reported for both cases. The effect of polymer molecular weight on defect-free fiber spinning was also investigated. Gas transport properties and morphology of hollow fibers were characterized. With several thorough case studies, this work provides a systematic guideline for defect-free fiber formation from 6FDA-polymers. © 2014 Elsevier B.V.

  9. Lithium implantation at low temperature in silicon for sharp buried amorphous layer formation and defect engineering

    International Nuclear Information System (INIS)

    Oliviero, E.; David, M. L.; Beaufort, M. F.; Barbot, J. F.; Fichtner, P. F. P.

    2013-01-01

    The crystalline-to-amorphous transformation induced by lithium ion implantation at low temperature has been investigated. The resulting damage structure and its thermal evolution have been studied by a combination of Rutherford backscattering spectroscopy channelling (RBS/C) and cross sectional transmission electron microscopy (XTEM). Lithium low-fluence implantation at liquid nitrogen temperature is shown to produce a three layers structure: an amorphous layer surrounded by two highly damaged layers. A thermal treatment at 400 °C leads to the formation of a sharp amorphous/crystalline interfacial transition and defect annihilation of the front heavily damaged layer. After 600 °C annealing, complete recrystallization takes place and no extended defects are left. Anomalous recrystallization rate is observed with different motion velocities of the a/c interfaces and is ascribed to lithium acting as a surfactant. Moreover, the sharp buried amorphous layer is shown to be an efficient sink for interstitials impeding interstitial supersaturation and {311} defect formation in case of subsequent neon implantation. This study shows that lithium implantation at liquid nitrogen temperature can be suitable to form a sharp buried amorphous layer with a well-defined crystalline front layer, thus having potential applications for defects engineering in the improvement of post-implantation layers quality and for shallow junction formation.

  10. The Effect of Aloe, Gelfoam, Plaster on Bone Formation in applying to the bone defect

    International Nuclear Information System (INIS)

    Choi, Eui Hwan; Kim, Su Gwan

    1999-01-01

    This study was to evaluate the effects of Aloe, Gelfoam, and Plaster of Paris on bone healing. Four experimental defects were created for placement of the three materials in the right femur of dogs. One defect served as an empty control site. The evaluation was performed at 1-, 6-, and 12-weeks by light microscopy and NIH image program. Radiographic and Histologic examinations showed new bone formation in the presence of Aloe, Gelfoam, and Plaster of Paris and similar bone healing reactions. On the basis of these findings, it was concluded that Aloe, Gelfoam, and Plaster of Paris may be adequate agents for use in bone procurement.

  11. Phenomenological Model Describing the Formation of Peeling Defects on Hot-Rolled Duplex Stainless Steel 2205

    Science.gov (United States)

    Yong-jun, Zhang; Hui, Zhang; Jing-tao, Han

    2017-05-01

    The chemical composition, morphology, and microstructure of peeling defects formed on the surface of sheets from steel 2205 under hot rolling are studied. The microstructure of the surface is analyzed using scanning electron and light microscopy. The zones affected are shown to contain nonmetallic inclusions of types Al2O3 and CaO - SiO2 - Al2O3 - MgO in the form of streak precipitates and to have an unfavorable content of austenite, which causes decrease in the ductility of the area. The results obtained are used to derive a five-stage phenomenological model of formation of such defects.

  12. O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects

    KAUST Repository

    Omotayo Akande, Salawu

    2017-04-20

    In search for materials for intermediate temperature solid oxide fuel cells, (Pr/Gd)BaCo2O5.5 is investigated by first principles calculations. Antisite defects are considered as they may modify the electronic and O diffusion properties but are rarely studied in double perovskite oxides. Octahedrally coordinated Co atoms are shown to realize intermediate and high spin states for PrBaCo2O5.5 and GdBaCo2O5.5, respectively, while pyramidally coordinated Co atoms always have high spin. It turns out that O vacancy formation is significantly easier in PrBaCo2O5.5 than in GdBaCo2O5.5, the difference in formation energy being hardly modified by antisite defects. While pyramidally coordinated Co atoms are not affected, we show that the presence of antisite defects causes parts of the octahedrally coordinated Co atoms to switch from intermediate to high spin.

  13. Radiation-induced defect-formation in lithium hydride and deuteride monocrystals. [Electron and X-ray irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Pustovarov, V.A.; Betenekova, T.A.; Zav' yalov, N.A.; Cholakh, S.O. (Ural' skij Politekhnicheskij Inst., Sverdlovsk (USSR))

    1983-08-01

    Methods of stationary and pulse absorption spectroscopy were used to investigate into processes of formation and decay of radiation defects in cubic LiH and LiD crystals. F- and V-centers form at low temperatures during crystal irradiation by photons, creating excitons selectively, accelerator electrons, X-ray radiation. Analysis of possible mechanisms of defect formation shows that radiation defect formation in LiH is based on radiationless exciton decay. It is shown that efficiency of F- and V-centers generation in pure and impure crystals in 80-298 K range is the same. Exciton decay with formation of Frenkel radiation defects in pure LiH and LiD crystals takes place, probably, in regular crystal lattice points. Process of radiation defect formation as a result of near activator exciton decay takes place in impure LiH-Na, LiD-Na crystals.

  14. Length-scale and strain rate-dependent mechanism of defect formation and fracture in carbon nanotubes under tensile loading

    Energy Technology Data Exchange (ETDEWEB)

    Javvaji, Brahmanandam [Indian Institute of Science, Department of Aerospace Engineering (India); Raha, S. [Indian Institute of Science, Department of Computational and Data Sciences (India); Mahapatra, D. Roy, E-mail: droymahapatra@aero.iisc.ernet.in [Indian Institute of Science, Department of Aerospace Engineering (India)

    2017-02-15

    Electromagnetic and thermo-mechanical forces play a major role in nanotube-based materials and devices. Under high-energy electron transport or high current densities, carbon nanotubes fail via sequential fracture. The failure sequence is governed by certain length scale and flow of current. We report a unified phenomenological model derived from molecular dynamic simulation data, which successfully captures the important physics of the complex failure process. Length-scale and strain rate-dependent defect nucleation, growth, and fracture in single-walled carbon nanotubes with diameters in the range of 0.47 to 2.03 nm and length which is about 6.17 to 26.45 nm are simulated. Nanotubes with long length and small diameter show brittle fracture, while those with short length and large diameter show transition from ductile to brittle fracture. In short nanotubes with small diameters, we observe several structural transitions like Stone-Wales defect initiation, its propagation to larger void nucleation, formation of multiple chains of atoms, conversion to monatomic chain of atoms, and finally complete fracture of the carbon nanotube. Hybridization state of carbon-carbon bonds near the end cap evolves, leading to the formation of monatomic chain in short nanotubes with small diameter. Transition from ductile to brittle fracture is also observed when strain rate exceeds a critical value. A generalized analytical model of failure is established, which correlates the defect energy during the formation of atomic chain with aspect ratio of the nanotube and strain rate. Variation in the mechanical properties such as elastic modulus, tensile strength, and fracture strain with the size and strain rate shows important implications in mitigating force fields and ways to enhance the life of electronic devices and nanomaterial conversion via fracture in manufacturing.

  15. Formation Mechanisms for Entry and Exit Defects in Bobbin Friction Stir Welding

    Directory of Open Access Journals (Sweden)

    Abbas Tamadon

    2018-01-01

    Full Text Available Bobbin friction stir welding (BFSW is an innovative variant for the solid state welding process whereby a rotating symmetrical tool causes a fully penetrated bond. Despite the process development, there are still unknown variables in the characterization of the process parameters which can cause uncontrolled weld defects. The entry zone and the exit zone consist of two discontinuity-defects and removing them is one of the current challenges for improving the weld quality. In the present research, the characteristic features of the entry and exit defects in the weld structure and formation mechanism of them during the BFSW processing was investigated. Using stacked layers of multi-colour plasticine the material flow, analogous to metal flow, can be visualised. By using different colours as the path markers of the analogue model, the streamline flow can be easily delineated in the discontinuity defects compared with the metal welds. AA6082-T6 aluminium plates and multi-layered plasticine slabs were employed to replicate the entry-exit defects in the metal weld and analogue samples. The fixed-bobbin tool utilized for this research was optimized by adding a thread feature and tri-flat geometry to the pin and closed-end spiral scrolls on both shoulder surfaces. Samples were processed at different rotating and longitudinal speeds to show the degree of dependency on the welding parameters for the defects. The analogue models showed that the entry zone and the exit zone of the BFSW are affected by the inhomogeneity of the material flow regime which causes the ejection or disruption of the plastic flow in the gap between the bobbin shoulders. The trial aluminium welds showed that the elimination of entry-exit defects in the weld body is not completely possible but the size of the defects can be minimized by modification of the welding parameters. For the entry zone, the flow pattern evolution suggested formation mechanisms for a sprayed tail, island zone

  16. Disorder and defect formation mechanisms in molecular-beam-epitaxy grown silicon epilayers

    International Nuclear Information System (INIS)

    Akbari-Sharbaf, Arash; Baribeau, Jean-Marc; Wu, Xiaohua; Lockwood, David J.; Fanchini, Giovanni

    2013-01-01

    We investigate the role of disorder, stress and crystallite size in determining the density of defects in disordered and partially ordered silicon thin films deposited at low or moderate temperatures by molecular beam epitaxy. We find that the paramagnetic defect density measured by electron spin resonance (ESR) is strongly dependent on the growth temperature of the films, decreasing from ∼ 2 · 10 19 cm −3 at 98 °C to ∼ 1 · 10 18 cm −3 at 572 °C. The physical nature of the defects is strongly dependent on the range of order in the films: ESR spectra consistent with dangling bonds in an amorphous phase are observed at the lowest temperatures, while the ESR signal gradually becomes more anisotropic as medium-range order improves and the stress level (measured both by X-ray diffraction and Raman spectroscopy) is released in more crystalline films. Anisotropic ESR spectra consistent with paramagnetic defects embedded in an epitaxial phase are observed at the highest growth temperature (572 °C). - Highlights: ► Disordered Si epilayers were grown by molecular beam epitaxy. ► Growth has been carried out at temperatures T = 98 °C–514 °C. ► A correlation between defect density and disorder in the films has been found. ► Lack of medium range order and stress cause the formation of defects at low T. ► At high T, defects are associated to grain boundaries and oriented stacking faults

  17. Oxide film defects in Al alloys and the formation of hydrogen- related porosity

    International Nuclear Information System (INIS)

    Griffiths, W D; Yue, Y; Gerrard, A J

    2016-01-01

    Double oxide film defects have also been held responsible for the origins of hydrogen porosity, where hydrogen dissolved in the Al melt passes into the interior atmosphere of the double oxide film defect causing it to inflate. However, this is in opposition to long- established evidence that H cannot readily diffuse through aluminium oxide. To investigate this further, samples of commercial purity Al were first degassed to remove their initial H content, and then heated to above their melting point and held in atmospheres of air and nitrogen respectively, to determine any differences in H pick-up. The experiment showed that samples held in an oxidising atmosphere, and having an oxide skin, picked up significantly less H than when the samples were held in a nitrogen atmosphere, which resulted in the formation of AlN in cracks in the oxide skin of the sample. It is suggested that double oxide film defects can give rise to hydrogen-related porosity, but this occurs more quickly when the oxygen in the original oxide film defect has been consumed by reaction with the surrounding melt and nitrogen reacts to form AlN, which is more permeable to H than alumina, more easily allowing the oxide film defect to give rise to a hydrogen pore. This is used to interpret results from an earlier synchrotron experiment, in which a small pore was seen to grow into a larger pore, while an adjacent large pore remained at a constant size. (paper)

  18. Precipitation of ferromagnetic phase induced by defect energies during creep deformation in Type 304 austenitic steel

    International Nuclear Information System (INIS)

    Tsukada, Yuhki; Shiraki, Atsuhiro; Murata, Yoshinori; Takaya, Shigeru; Koyama, Toshiyuki; Morinaga, Masahiko

    2010-01-01

    The correlation of defect energies with precipitation of the ferromagnetic phase near M 23 C 6 carbide during creep tests at high temperature in Type 304 austenitic steel was examined by estimating the defect energies near the carbide, based on micromechanics. As one of the defect energies, the precipitation energy was calculated by assuming M 23 C 6 carbide to be a spherical inclusion. The other defect energy, creep dislocation energy, was calculated based on dislocation density data obtained from transmission electron microscopy observations of the creep samples. The dislocation energy density was much higher than the precipitation energy density in the initial stage of the creep process, when the ferromagnetic phase started to increase. Creep dislocation energy could be the main driving force for precipitation of the ferromagnetic phase.

  19. Precipitation of ferromagnetic phase induced by defect energies during creep deformation in Type 304 austenitic steel

    Energy Technology Data Exchange (ETDEWEB)

    Tsukada, Yuhki, E-mail: tsukada@silky.numse.nagoya-u.ac.j [Department of Materials, Physics and Energy Engineering, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Shiraki, Atsuhiro; Murata, Yoshinori [Department of Materials, Physics and Energy Engineering, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan); Takaya, Shigeru [Japan Atomic Energy Agency, 4002 Narita-cho, O-arai-machi, Higashi-ibaraki-gun, Ibaraki 311-1393 (Japan); Koyama, Toshiyuki [National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Morinaga, Masahiko [Department of Materials, Physics and Energy Engineering, Graduate School of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603 (Japan)

    2010-06-15

    The correlation of defect energies with precipitation of the ferromagnetic phase near M{sub 23}C{sub 6} carbide during creep tests at high temperature in Type 304 austenitic steel was examined by estimating the defect energies near the carbide, based on micromechanics. As one of the defect energies, the precipitation energy was calculated by assuming M{sub 23}C{sub 6} carbide to be a spherical inclusion. The other defect energy, creep dislocation energy, was calculated based on dislocation density data obtained from transmission electron microscopy observations of the creep samples. The dislocation energy density was much higher than the precipitation energy density in the initial stage of the creep process, when the ferromagnetic phase started to increase. Creep dislocation energy could be the main driving force for precipitation of the ferromagnetic phase.

  20. Transformation between divacancy defects induced by an energy pulse in graphene.

    Science.gov (United States)

    Xia, Jun; Liu, XiaoYi; Zhou, Wei; Wang, FengChao; Wu, HengAn

    2016-07-08

    The mutual transformations among the four typical divacancy defects induced by a high-energy pulse were studied via molecular dynamics simulation. Our study revealed all six possible mutual transformations and found that defects transformed by absorbing energy to overcome the energy barrier with bonding, debonding, and bond rotations. The reversibility of defect transformations was also investigated by potential energy analysis. The energy difference was found to greatly influence the transformation reversibility. The direct transformation path was irreversible if the energy difference was too large. We also studied the correlation between the transformation probability and the input energy. It was found that the transformation probability had a local maxima at an optimal input energy. The introduction of defects and their structural evolutions are important for tailoring the exceptional properties and thereby performances of graphene-based devices, such as nanoporous membranes for the filtration and desalination of water.

  1. Evaluation of Dentin Defect Formation during Retreatment with Hand and Rotary Instruments: A Micro-CT Study.

    Science.gov (United States)

    Yilmaz, Ayca; Helvacioglu-Yigit, Dilek; Gur, Cansu; Ersev, Handan; Kiziltas Sendur, Gullu; Avcu, Egemen; Baydemir, Canan; Abbott, Paul Vincent

    2017-01-01

    The purpose of this study was to compare the incidence and longitudinal propagation of dentin defects after gutta-percha removal with hand and rotary instruments using microcomputed tomography. Twenty mandibular incisors were prepared using the balanced-force technique and scanned in a 19.9  μ m resolution. Following filling with the lateral compaction technique, gutta-percha was removed with ProTaper Universal Retreatment (PTUR) or hand instruments. After rescanning, a total of 24,120 cross-sectional images were analyzed. The numbers, types, and longitudinal length changes of defects were recorded. Defects were observed in 36.90% of the cross sections. A total of 73 defects were comprised of 87.67% craze lines, 2.73% partial cracks, and 9.58% fractures. No significant difference in terms of new defect formation was detected between the retreatment groups. The apical and middle portions of the roots had more dentin defects than the coronal portions. Defects in three roots of the PTUR instrument group increased in length. Under the conditions of this in vitro study, gutta-percha removal seemed to not increase the incidence of dentin defect formation, but the longitudinal defect propagation finding suggests possible cumulative dentinal damage due to additional endodontic procedures. Hand and rotary instrumentation techniques caused similar dentin defect formation during root canal retreatment.

  2. Evaluation of Dentin Defect Formation during Retreatment with Hand and Rotary Instruments: A Micro-CT Study

    Directory of Open Access Journals (Sweden)

    Ayca Yilmaz

    2017-01-01

    Full Text Available The purpose of this study was to compare the incidence and longitudinal propagation of dentin defects after gutta-percha removal with hand and rotary instruments using microcomputed tomography. Twenty mandibular incisors were prepared using the balanced-force technique and scanned in a 19.9 μm resolution. Following filling with the lateral compaction technique, gutta-percha was removed with ProTaper Universal Retreatment (PTUR or hand instruments. After rescanning, a total of 24,120 cross-sectional images were analyzed. The numbers, types, and longitudinal length changes of defects were recorded. Defects were observed in 36.90% of the cross sections. A total of 73 defects were comprised of 87.67% craze lines, 2.73% partial cracks, and 9.58% fractures. No significant difference in terms of new defect formation was detected between the retreatment groups. The apical and middle portions of the roots had more dentin defects than the coronal portions. Defects in three roots of the PTUR instrument group increased in length. Under the conditions of this in vitro study, gutta-percha removal seemed to not increase the incidence of dentin defect formation, but the longitudinal defect propagation finding suggests possible cumulative dentinal damage due to additional endodontic procedures. Hand and rotary instrumentation techniques caused similar dentin defect formation during root canal retreatment.

  3. Formation and properties of radiation-induced defects and radiolysis products in lithium orthosilicate

    Energy Technology Data Exchange (ETDEWEB)

    Tiliks, J.E.; Kizane, G.K.; Supe, A.A.; Abramenkovs, A.A.; Tiliks, J.J. (Latvian Univ., Riga (Latvia)); Vasiljev, V.G. (Acad. A.A. Bochvar Inst. of Inorganic Materials, Moscow (USSR))

    1991-12-01

    Formation and properties of radiation-induced defects and radiolysis products in polycrystalline powders and ceramic pellets of Li{sub 4}SiO{sub 4} were studied under the effect of various types of ionizing irradiation ({gamma} quants, accelerated electrons, reactor irradiation), humidity, temperature, impurities in the samples, etc. The content of radiation defects and radiolysis products poorly depends on irradiation type, dose rate, admixture elements. The concentration of defects highly depends on the temperature of irradiation, humidity, granural size. Empirical dependence of radiolysis degree {alpha} on the dose was found: {alpha}=5x10{sup -2}xD{sup 0.5} for {gamma} and electron irradiation (T{sub rad}=300-350 K) and {alpha}=5x10{sup -3}xD{sup 0.5} for reactor radiation (T{sub rad}=700-800 K); {alpha} - matrix dissociation degree (in %); D - dose (in MGy). Colloidal lithium and silicon, lithium and silicon oxides, and O{sub 2} are the final products of radiolysis. Radiation-induced defects change tritium thermo-extraction parameters, deteriorate mechanical, thermo-physical and electric properties of ceramics. (orig.).

  4. Defects formation and spiral waves in a network of neurons in presence of electromagnetic induction.

    Science.gov (United States)

    Rostami, Zahra; Jafari, Sajad

    2018-04-01

    Complex anatomical and physiological structure of an excitable tissue (e.g., cardiac tissue) in the body can represent different electrical activities through normal or abnormal behavior. Abnormalities of the excitable tissue coming from different biological reasons can lead to formation of some defects. Such defects can cause some successive waves that may end up to some additional reorganizing beating behaviors like spiral waves or target waves. In this study, formation of defects and the resulting emitted waves in an excitable tissue are investigated. We have considered a square array network of neurons with nearest-neighbor connections to describe the excitable tissue. Fundamentally, electrophysiological properties of ion currents in the body are responsible for exhibition of electrical spatiotemporal patterns. More precisely, fluctuation of accumulated ions inside and outside of cell causes variable electrical and magnetic field. Considering undeniable mutual effects of electrical field and magnetic field, we have proposed the new Hindmarsh-Rose (HR) neuronal model for the local dynamics of each individual neuron in the network. In this new neuronal model, the influence of magnetic flow on membrane potential is defined. This improved model holds more bifurcation parameters. Moreover, the dynamical behavior of the tissue is investigated in different states of quiescent, spiking, bursting and even chaotic state. The resulting spatiotemporal patterns are represented and the time series of some sampled neurons are displayed, as well.

  5. Role of masking oxide on silicon in processes of defect generation at formation of SIMOX structures

    CERN Document Server

    Askinazi, A Y; Miloglyadova, L V

    2002-01-01

    One investigated into Si-SiO sub 2 structures formed by implantation of oxygen ions into silicon (SIMOX-technology) by means of techniques based on measuring of high-frequency volt-farad characteristics and by means of electroluminescence. One determined existence of electrically active centres and of luminescence centres in the formed oxide layer near boundary with silicon. One clarified the role SiO sub 2 masking layer in silicon in defect generation under formation of the masked oxide layer. One established dependence of concentration of electrically active and luminescence centres on thickness of masking layer

  6. Influence of crystal orientation on the formation of femtosecond laser-induced periodic surface structures and lattice defects accumulation

    Energy Technology Data Exchange (ETDEWEB)

    Sedao, Xxx; Garrelie, Florence, E-mail: florence.garrelie@univ-st-etienne.fr; Colombier, Jean-Philippe; Reynaud, Stéphanie; Pigeon, Florent [Université de Lyon, CNRS, UMR5516, Laboratoire Hubert Curien, Université de Saint Etienne, Jean Monnet, F-42023 Saint-Etienne (France); Maurice, Claire; Quey, Romain [Ecole Nationale Supérieure des Mines de Saint-Etienne, CNRS, UMR5307, Laboratoire Georges Friedel, F-42023 Saint-Etienne (France)

    2014-04-28

    The influence of crystal orientation on the formation of femtosecond laser-induced periodic surface structures (LIPSS) has been investigated on a polycrystalline nickel sample. Electron Backscatter Diffraction characterization has been exploited to provide structural information within the laser spot on irradiated samples to determine the dependence of LIPSS formation and lattice defects (stacking faults, twins, dislocations) upon the crystal orientation. Significant differences are observed at low-to-medium number of laser pulses, outstandingly for (111)-oriented surface which favors lattice defects formation rather than LIPSS formation.

  7. Calculations of radiation defect formation cross sections in reactor materials in (n,p) and (n,α) reactions

    International Nuclear Information System (INIS)

    Kupchishin, A.A.; Kupchishin, A.I.; Omarbekova, Zh.

    2001-01-01

    In the work an experimental data analysis by integral σ(E 1 ) and differential [dσ(E 1 ,E 2 )]/dE 2 neutron interaction cross sections with reactor materials with the secondary protons and alpha particles generation as well as with the primarily knock-on atoms production in such reactions are carried out. It is shown, that in the (n,p) and (n',α) reactions the recoil nuclei receive essential energy portion and they are the patriarchs for atom-atom cascades in the substance. Nuclear reactions with formation of the secondary α-particles and and recoil nuclei are considered. It is shown, that these reactions are effectively proceeding within neutrons energy range 0.3-15 MeV. The nuclear reactions kinematics of above mentioned processes is studied. Energy conservation law for these reaction is applied. Deferential cross section conservation and transformation law for radiation defect formation in the (n,α) reaction are considered as well

  8. Various Stone-Wales defects in phagraphene

    Science.gov (United States)

    Openov, L. A.; Podlivaev, A. I.

    2016-08-01

    Various Stone-Wales defects in phagraphene, which is a graphene allotrope, predicted recently are studied in terms of the nonorthogonal tight-binding model. The energies of the defect formation and the heights of energy barriers preventing the formation and annealing of the defects are found. Corresponding frequency factors in the Arrhenius formula are calculated. The evolution of the defect structure is studied in the real-time mode using the molecular dynamics method.

  9. Exploring and Controlling Intrinsic Defect Formation in SnO2 Thin Films

    KAUST Repository

    Porte, Yoann; Maller, Robert; Faber, Hendrik; Alshareef, Husam N.; Anthopoulos, Thomas D; McLachlan, Martyn

    2015-01-01

    By investigating the influence of key growth variables on the measured structural and electrical properties of SnO2 prepared by Pulsed Laser Deposition (PLD) we demonstrate fine control of intrinsic n-type defect formation. Variation of growth temperatures shows oxygen vacancies (VO) as the dominant defect which can be compensated for by thermal oxidation at temperatures > 500°C. As a consequence films with carrier concentrations in the range 1016-1019 cm-3 can be prepared by adjusting temperature alone. By altering the background oxygen pressure (PD) we observe a change in the dominant defect - from tin interstitials (Sni) at low PD (< 50 mTorr) to VO at higher oxygen pressures with similar ranges of carrier concentrations observed. Finally we demonstrate the importance of controlling the composition target surface used for PLD by exposing a target to > 100,000 laser pulses. Here carrier concentrations > 1x1020 cm-3 are observed that are attributed to high concentrations of Sni which cannot be completely compensated for by modifying the growth parameters.

  10. Exploring and Controlling Intrinsic Defect Formation in SnO2 Thin Films

    KAUST Repository

    Porte, Yoann

    2015-12-15

    By investigating the influence of key growth variables on the measured structural and electrical properties of SnO2 prepared by Pulsed Laser Deposition (PLD) we demonstrate fine control of intrinsic n-type defect formation. Variation of growth temperatures shows oxygen vacancies (VO) as the dominant defect which can be compensated for by thermal oxidation at temperatures > 500°C. As a consequence films with carrier concentrations in the range 1016-1019 cm-3 can be prepared by adjusting temperature alone. By altering the background oxygen pressure (PD) we observe a change in the dominant defect - from tin interstitials (Sni) at low PD (< 50 mTorr) to VO at higher oxygen pressures with similar ranges of carrier concentrations observed. Finally we demonstrate the importance of controlling the composition target surface used for PLD by exposing a target to > 100,000 laser pulses. Here carrier concentrations > 1x1020 cm-3 are observed that are attributed to high concentrations of Sni which cannot be completely compensated for by modifying the growth parameters.

  11. Scalable synthesis and energy applications of defect engineeered nano materials

    Science.gov (United States)

    Karakaya, Mehmet

    Nanomaterials and nanotechnologies have attracted a great deal of attention in a few decades due to their novel physical properties such as, high aspect ratio, surface morphology, impurities, etc. which lead to unique chemical, optical and electronic properties. The awareness of importance of nanomaterials has motivated researchers to develop nanomaterial growth techniques to further control nanostructures properties such as, size, surface morphology, etc. that may alter their fundamental behavior. Carbon nanotubes (CNTs) are one of the most promising materials with their rigidity, strength, elasticity and electric conductivity for future applications. Despite their excellent properties explored by the abundant research works, there is big challenge to introduce them into the macroscopic world for practical applications. This thesis first gives a brief overview of the CNTs, it will then go on mechanical and oil absorption properties of macro-scale CNT assemblies, then following CNT energy storage applications and finally fundamental studies of defect introduced graphene systems. Chapter Two focuses on helically coiled carbon nanotube (HCNT) foams in compression. Similarly to other foams, HCNT foams exhibit preconditioning effects in response to cyclic loading; however, their fundamental deformation mechanisms are unique. Bulk HCNT foams exhibit super-compressibility and recover more than 90% of large compressive strains (up to 80%). When subjected to striker impacts, HCNT foams mitigate impact stresses more effectively compared to other CNT foams comprised of non-helical CNTs (~50% improvement). The unique mechanical properties we revealed demonstrate that the HCNT foams are ideally suited for applications in packaging, impact protection, and vibration mitigation. The third chapter describes a simple method for the scalable synthesis of three-dimensional, elastic, and recyclable multi-walled carbon nanotube (MWCNT) based light weight bucky-aerogels (BAGs) that are

  12. Free energy of formation of lanthanum nickelate

    International Nuclear Information System (INIS)

    Sreedharan, O.M.; Chandrasekharaiah, M.S.; Karkhanavala, M.D.

    1976-01-01

    The ΔG 0 /sub f/ of La 2 NiO 4 (s) was determined from the measured emf in the range 1123 to 1373 0 K of the solid oxide electrolyte galvanic cell. The emf data were fitted to a linear equation by the method of least squares. From these data, the standard free-energy change, ΔG 0 , for the reaction NiO(s) + La 2 O 3 (s) = La 2 NiO 4 (s) was calculated. Combining these emf data with the best available free energy of formation data for NiO(s) and La 2 O 3 (s), the following expression for ΔG 0 /sub f/(La 2 NiO 4 (s)) was derived as ΔG 0 /sub f/(La 2 NiO 4 (s)/kJ mole -1 = -2057.0 + 322.8 x 10 -3 T +- 17.30

  13. Investigation of γ-radiation defect formation at the Si-SiO2 interface

    International Nuclear Information System (INIS)

    Zaynabidinov, S.; Yulchiev, Sh.; Aliev, R.

    2004-01-01

    Full text: In work the results of an experimental research of process radiating defects formation on border are submitted undressed Si-SiO 2 at γ-radiation of the silicon MOS structures. As against similar researches the basic attention is given on the analysis of generation-recombination characteristics of structures, that allowed to establish character of the defects formation both on border undressed Si-SiO 2 , and in about border of Si. In experiments the structures received by thermal oxidation at T=1000 deg. C in environment of dry oxygen n-Si substrates with specific resistance ρ=0.3 Ω·cm are used. The thickness of oxygen layer made ∼0.1 μm. The test MOS-structures with an aluminium electrode and area ∼0.01 cm 2 irradiated with γ-quanta from the 60 Co source by a dose of 10 6 rad. The choice of a dose of an radiation is caused by that at such dose the essential increase of concentration of superficial defects is observed, and at the same time there are no significant changes of parameters of a substrate because of formation of point defects in volume of silicon. The generation characteristics of structures such, as speed of superficial generation s and time of life τ g of carriers of a charge in about surface before and after an radiation defined by a method isothermal relaxation of nonequilibrium high-frequency capacity. The relaxation of nonequilibrium capacity registered at submission on translating structure in a condition of deeper inversion. Such mode of measurement allows to neglect the contribution which is brought in recharged of superficial condition in superficial generation currents. Are received relaxation dependence of structures before and after an radiation, and also spectra of distribution of density of superficial condition on width of the forbidden zone Si dN ss /dE. The increase at 12-15 of time of concentration of superficial condition with E=E c -(0.18±0.03) eV in the irradiated structures is established. Such condition is

  14. B implanted at room temperature in crystalline Si: B defect formation and dissolution

    International Nuclear Information System (INIS)

    Romano, L.; Piro, A.M.; Mirabella, S.; Grimaldi, M.G.

    2005-01-01

    The B lattice location of B implanted into crystalline Si at room temperature has been investigated using the nuclear reaction 11 B(p,α) 8 Be induced by 650 keV proton beam and channelling analyses. The angular scans along the and axes indicate the formation of a particular B complex with B atoms non-randomly located. The same defect has been observed also for B doped Si where the B atoms, initially substitutional and electrically active, have been displaced as consequence of the interaction with the point defects generated by proton irradiation. The angular scans were compatible with the B-B pairs aligned along the axis predicted by theoretical calculations. The thermal evolution in the 400-950 deg. C range of the B complexes has been inferred both by B lattice location measurements and electrical activation. At low temperature (<700 deg. C) only 10% of the total B dose is active and a significant increase of randomly located B occurs. A significant electrical activation consistent with the concentration of substitutional B occurs at temperature higher than 800 deg. C. The data are interpreted in terms of a formation and dissolution of the B complexes

  15. Neutron cross sections for defect production by high-energy displacement cascades in copper

    International Nuclear Information System (INIS)

    Heinisch, H.L.; Mann, F.M.

    1983-08-01

    Defect production cross sections for copper have been devised, based on computer simulations of displacement cascades. One thousand cascades ranging in energy from 200 eV to 200 keV were generated with the MARLOWE computer code. The cascades were subjected to a semi-empirical cascade quenching procedure and to short-term annealing with the ALSOME computer code. Functions were fitted to the numbers of defects produced as a function of primary knock-on atom (PKA) damage energy for the following defect types: 1) the total number of point defects after quenching and after short-term annealing, 2) the numbers of free interstitials and free vacancies after shortterm annealing, and 3) the numbers and sizes of vacancy and interstitial clusters after shortterm annealing. In addition, a function describing the number of distinct damage regions (lobes) per cascade was fitted to results of a graphical analysis of the cascade configurations. The defect production functions have been folded into PKA spectra using the NJOY nuclear data processing code system with ENDF/B-V nuclear data to yield neutron cross sections for defect production in copper. The free vacancy cross section displays much less variation with neutron energy than the cross sections for damage energy or total point defects

  16. Neutron cross sections for defect production by high energy displacement cascades in copper

    International Nuclear Information System (INIS)

    Heinisch, H.L.; Mann, F.M.

    1984-01-01

    Defect production cross sections for copper have been devised, based on computer simulations of displacement cascades. One thousand cascades ranging in energy from 200 eV to 200 keV were generated with the MARLOWE computer code. The cascades were subjected to a semi-empirical cascade quenching procedure and to short-term annealing with the ALSOME computer code. Functions were fitted to the numbers of defects produced as a function of primary knock-on atom (PKA) damage energy for the following defect types: 1) the total number of point defects after quenching and after short-term annealing, 2) the numbers of free interstitials and free vacancies after short-term annealing, and 3) the numbers and sizes of vacancy and interstitial clusters after short-term annealing. In addition, a function describing the number of distinct damage regions (lobes) per cascade was fitted to results of a graphical analysis of the cascade configurations. The defect production functions have been folded into PKA spectra using the NJOY nuclear data processing code system with ENDF/B-V nuclear data to yield neutron cross sections for defect production in copper. The free vacancy cross section displays much less variation with neutron energy than the cross sections for damage energy or total point defects. (orig.)

  17. A Finite Element Model to Simulate Defect Formation during Friction Stir Welding

    Directory of Open Access Journals (Sweden)

    Zhi Zhu

    2017-07-01

    Full Text Available In this study, a 3D coupled thermo-mechanical finite element model is developed to predict and analyze the defect formation during friction stir welding based on coupled Eulerian Lagrangian method. The model is validated by comparing the estimated welding temperature, processed zone shape and void size with those obtained experimentally. The results compared indicate that the simulated temperature and the data measured are in good agreement with each other. In addition, the model can predict the plasticized zone shape and the presence of a void in the weld quite accurately. However, the void size is overestimated. The effects of welding parameters and tool pin profile are also analyzed. The results reveal that welding at low welding speed or high tool rotational speed could produce a smaller void. Moreover, compared to a smooth tool pin, a featured tool pin can enhance plastic flow in the weld and achieve defect-free weldment. The results are helpful for the optimization of the welding process and the design of welding tools.

  18. Utilization of shear stress for determination of activation energy of the defects created by neutron irradiation

    International Nuclear Information System (INIS)

    Gonzalez, Hector C.; Miralles, Monica

    1996-01-01

    This paper describes an experimental technique used for the determination thermodynamical parameters such as activation energy using the thermal annealing of increments of Critical resolved Shear Stress of the defects created by neutron irradiation at 77 K. The doses chosen for this work was 3.1 x 10 16 n/cm 2 since the defects are stable to plastic deformation and the cascades of atomic displacements do not overlap. Specimens without any prior deformation were used allowing then the single addition of the initial stress to that due to the created defects. (author)

  19. Defect diffusion during annealing of low-energy ion-implanted silicon

    International Nuclear Information System (INIS)

    Bedrossian, P.J.; Caturla, M.J.; Diaz de la Rubia, T.

    1997-01-01

    The authors present a new approach for investigating the kinetics of defect migration during annealing of low-energy, ion-implanted silicon, employing a combination of computer simulations and atomic-resolution tunneling microscopy. Using atomically-clean Si(111)-7 x 7 as a sink for bulk point defects created by 5 keV Xe and Ar irradiation, they observe distinct, temperature-dependent surface arrival rates for vacancies and interstitials. A combination of simulation tools provides a detailed description of the processes that underlie the observed temperature-dependence of defect segregation, and the predictions of the simulations agree closely with the experimental observations

  20. Influence of preliminary reactor irradiation on defect formation in quartz fibers under γ- ray activity

    International Nuclear Information System (INIS)

    Ashurov, M.Kh.; Baydjanov, M.I.; Ibragimov, J.D.; Rustamov, I.R.; Islamov, A.Kh.; Nuritdinov, I.; Gasanov, E.M.; Yuldashev, B.S.

    2006-01-01

    Full text: For study of influence of preliminary structure defects and type of cladding material on additional defects accumulation kinetics we investigated the absorption spectra of optical fibers (OF) marked FVP-400 (quartz core and quartz clad) and FSHA-800 (quartz core and polymeric clad) preliminary irradiated by fast neutrons fluencies 10 12 , 10 13 , 10 14 , 10 15 cm -2 before and after additional irradiation by γ-rays of 60 Co source. Preliminary irradiation of samples was conducted in cadmium-plated channel of the reactor. Dose rate of accompanying γ-radiation is determined as 1250 R/s using KI quartz glass based dosimeter. The spectra of the induced absorption (losses) were calculated by an expression A(λ)=(10/L)x lg[T(λ)/T 0 (λ)], where T 0 (λ) and (λ) are transmissions of samples before and after irradiation, L-sample length [m], A(λ)- optical losses [dB/m]. It's established that the transformation processes of previously existing structure damages arising during fiber drawing into other ones and creations of additional defects under influence of neutrons depends on hydroxyl content and type of fibers cladding material. It's shown that under influence of γ-rays at doses 10 5 , 5·10 5 , 10 6 , 5.10 6 , 10 7 , 5·10 7 and 10 8 R the two-stage accumulation of non-bridging oxygen hole centers (NBOHC) is observed in preliminary neutron-irradiated OF. The first stage is caused by appearance of potential NBOHC arising during fiber drawing and irradiation of OF by neutrons. The dose value of γ-rays at the beginning of the second stage that is connected to creation of additional NBOHC under γ-rays action decreases with growth of preliminary irradiation fluence. We suppose that under neutron irradiation of OF along with transformation of previously existing damages and creation of additional point defects there is formation of areas with the higher density than in quartz glass which concentration increases with growth of irradiation fluence. Hence

  1. The influence of defects produced by high energy electrons on the electrical characteristics of p-n junctions

    International Nuclear Information System (INIS)

    Koch, L.; Van Dong, N.

    1961-01-01

    The life-time of minority carriers in semi-conductors is very sensitive to the presence of defects introduced by high-energy electrons. The formation of defects thus affects the short-circuiting current and the open circuit voltage of a p-n junction, these being dependent on the life-time. In the work presented, we have bombarded several types of germanium and silicon junctions with 2 MeV electrons from a Van der Graaff, and with β-particles from radioactive sources. The experiments were carried out both at ordinary temperatures and that of liquid air. In this latter case an anomaly in the electron-volt effect was found: the short-circuiting current and the voltage in vacuo, after an initial decrease, increase again and exceed their initial maximum value before once more decreasing. A qualitative interpretation of this abnormal effect is given. (author) [fr

  2. Investigation of microstructure and V-defect formation inInxGa1-xN/GaN MQW grown using temperature-gradient MOCVD

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, M.C.; Liliental-Weber, Z.; Zakharov, D.N.; McCready,D.E.; Jorgenson, R.J.; Wu, J.; Shan, W.; Bourret-Courchesne, E.D.

    2004-11-19

    Temperature-gradient Metalorganic Chemical Vapor Deposition was used to deposit In{sub x}Ga{sub 1-x}N/GaN multiple quantum well structures with a concentration gradient of indium across the wafer. These multiple quantum well structures were deposited on low defect density (2 x 10{sup 8} cm{sup -2}) GaN template layers for investigation of microstructural properties and V-defect (pinhole) formation. Room temperature photoluminescence and photomodulated transmission were used for optical characterization which show a systematic decrease in emission energy for a decrease in growth temperature. Triple-axis X-ray diffraction, scanning electron microscopy and cross-section transmission electron microscopy were used to obtain microstructural properties of different regions across the wafer. Results show that there is a decrease in crystal quality and an increase in V-defect formation with increasing indium concentration. A direct correlation was found between V-defect density and growth temperature due to increased strain and indium segregation for increasing indium concentration.

  3. Formation of radiation-induced defects and their influence on tritium extraction from lithium silicates in out-of-pile experiments

    International Nuclear Information System (INIS)

    Abramenkovs, A.A.; Tiliks, J.E.

    1991-01-01

    Formation and properties of radiation-induced defects and radiolysis products in lithium silicates irradiated in nuclear reactor till absorbed doses 1000 MGy were studied. Radiation-induced defects (RD) and radiolysis products (RP) were qualitatively and quantitatively determinated by methods of chemical scavengers (MHS), electron-spin resonance (ESR) and optical spectroscopy. Colloidal silicon and lithium, lithium and silicon oxides, oxygen, silicon and lithium peroxides are the final products of the lithium silicates radiolysis at absorbed energy doses D abs = 1000 MGy. The concentration of radiation defects and products of radiolysis strongly depend on the temperature of irradiation, humidity, granural size. The thermostimulated extraction of tritiated water (95-98% of the released tritium is in chemical form of water) from lithium silicates ceramics proceeds according to two independent mechanisms: a) chemidesorption of surface localized tritiated water (the first order chemical reaction); b) formation of the tritium water molecules limited by triton diffusion to the near-surface layer of grains. It has been found that the concentration of radiation-induced defects considerably affects the tritium localization and releasing processes from lithium silicates. (orig.)

  4. Formation and relaxation processes of photoinduced defects in a Ge-doped SiO2 glass

    International Nuclear Information System (INIS)

    Yamaguchi, M.; Saito, K.; Ikushima, A.J.

    2002-01-01

    The defect centers induced by ArF laser irradiation in Ge-doped SiO 2 have been investigated by the electron-spin resonance method. In order to observe formation and relaxation processes of the defects, step annealing has been carried out after the irradiation at 77 K. The thermally induced decay of the self-trapped hole (STH) and formation of the so-called Ge(2) centers have been observed with increasing temperature. The result suggests that the holes are transferred from the STH to the Ge(2)

  5. Peroxy defects in Rocks and H2O2 formation on the early Earth

    Science.gov (United States)

    Gray, A.; Balk, M.; Mason, P.; Freund, F.; Rothschild, L.

    2013-12-01

    An oxygen-rich atmosphere appears to have been a prerequisite for complex life to evolve on Earth and possibly elsewhere in the Universe. The question is still shrouded in uncertainty how free oxygen became available on the early Earth. Here we study processes of peroxy defects in silicate minerals which, upon weathering, generate mobilized electronic charge carriers resulting in oxygen formation in an initially anoxic subsurface environment. Reactive Oxygen Species (ROS) are precursors to molecular oxygen during this process. Due to their toxicity they may have strongly influenced the evolution of life. ROS are generated during hydrolysis of peroxy defects, which consist of pairs of oxygen anions. A second pathway for formation occurs during (bio) transformations of iron sulphide minerals. ROS are produced and consumed by intracellular and extracellular reactions of Fe, Mn, C, N, and S species. We propose that despite an overall reducing or neutral oxidation state of the macroenvironment and the absence of free O2 in the atmosphere, microorganisms on the early Earth had to cope with ROS in their microenvironments. They were thus under evolutionary pressure to develop enzymatic and other defenses against the potentially dangerous, even lethal effects of ROS and oxygen. We have investigated how oxygen might be released through weathering and test microorganisms in contact with rock surfaces. Our results show how early Life might have adapted to oxygen. Early microorganisms must have "trained" to detoxify ROS prior to the evolution of aerobic metabolism and oxygenic photosynthesis. A possible way out of this dilemma comes from a study of igneous and high-grade metamorphic rocks, whose minerals contain a small but significant fraction of oxygen anions in the valence state 1- , forming peroxy links of the type O3Si-OO-SiO3 [1, 2]. As water hydrolyzes the peroxy links hydrogen peroxide, H2O2, forms. Continued experimental discovery of H2O2 formation at rock

  6. NMDA Receptor Signaling Is Important for Neural Tube Formation and for Preventing Antiepileptic Drug-Induced Neural Tube Defects.

    Science.gov (United States)

    Sequerra, Eduardo B; Goyal, Raman; Castro, Patricio A; Levin, Jacqueline B; Borodinsky, Laura N

    2018-05-16

    Failure of neural tube closure leads to neural tube defects (NTDs), which can have serious neurological consequences or be lethal. Use of antiepileptic drugs (AEDs) during pregnancy increases the incidence of NTDs in offspring by unknown mechanisms. Here we show that during Xenopus laevis neural tube formation, neural plate cells exhibit spontaneous calcium dynamics that are partially mediated by glutamate signaling. We demonstrate that NMDA receptors are important for the formation of the neural tube and that the loss of their function induces an increase in neural plate cell proliferation and impairs neural cell migration, which result in NTDs. We present evidence that the AED valproic acid perturbs glutamate signaling, leading to NTDs that are rescued with varied efficacy by preventing DNA synthesis, activating NMDA receptors, or recruiting the NMDA receptor target ERK1/2. These findings may prompt mechanistic identification of AEDs that do not interfere with neural tube formation. SIGNIFICANCE STATEMENT Neural tube defects are one of the most common birth defects. Clinical investigations have determined that the use of antiepileptic drugs during pregnancy increases the incidence of these defects in the offspring by unknown mechanisms. This study discovers that glutamate signaling regulates neural plate cell proliferation and oriented migration and is necessary for neural tube formation. We demonstrate that the widely used antiepileptic drug valproic acid interferes with glutamate signaling and consequently induces neural tube defects, challenging the current hypotheses arguing that they are side effects of this antiepileptic drug that cause the increased incidence of these defects. Understanding the mechanisms of neurotransmitter signaling during neural tube formation may contribute to the identification and development of antiepileptic drugs that are safer during pregnancy. Copyright © 2018 the authors 0270-6474/18/384762-12$15.00/0.

  7. Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

    Science.gov (United States)

    Modine, N. A.; Wright, A. F.; Lee, S. R.

    The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

  8. Polymers under ionizing radiation: the study of energy transfers to radiation induced defects

    International Nuclear Information System (INIS)

    Ventura, A.

    2013-01-01

    Radiation-induced defects created in polymers submitted to ionizing radiations, under inert atmosphere, present the same trend as a function of the dose. When the absorbed dose increases, their concentrations increase then level off. This behavior can be assigned to energy transfers from the polymer to the previously created macromolecular defects; the latter acting as energy sinks. During this thesis, we aimed to specify the influence of a given defect, namely the trans-vinylene, in the behavior of polyethylene under ionizing radiations. For this purpose, we proposed a new methodology based on the specific insertion, at various concentrations, of trans-vinylene groups in the polyethylene backbone through chemical synthesis. This enables to get rid of the variety of created defects on one hand and on the simultaneity of their creation on the other hand. Modified polyethylenes, containing solely trans-vinylene as odd groups, were irradiated under inert atmosphere, using either low LET beams (gamma, beta) or high LET beams (swift heavy ions). During irradiations, both macromolecular defects and H 2 emission were quantified. According to experimental results, among all defects, the influence of the trans-vinylene on the behavior of polyethylene is predominant. (author) [fr

  9. The effect of substitutional elements (Al, Co) in LaNi4.5M0.5 on the lattice defect formation in the initial hydrogenation and dehydrogenation

    International Nuclear Information System (INIS)

    Sakaki, Kouji; Akiba, Etsuo; Mizuno, Masataka; Araki, Hideki; Shirai, Yasuharu

    2009-01-01

    The formation of the vacancy and dislocation by the initial hydrogenation and dehydrogenation in LaNi 4.5 M 0.5 (M = Al, Co, and Ni) was observed by means of the positron lifetime technique. The concentrations of vacancy introduced by these processes were 0.25, 0.13 and 0.01 at.% for LaNi 5 , LaNi 4.5 Co 0.5 and LaNi 4.5 Al 0.5 , respectively. Al substitution into LaNi 5 significantly prevented from vacancy formation, compared with LaNi 5 and LaNi 4.5 Co 0.5 . In LaNi 4.5 Al 0.5 , the increase of the hardness and the enhancement of the pulverization, i.e. enhancement of the formation of micro cracks compared with LaNi 5 were observed while the Co substitution had little effect on pulverization and hardness as well as vacancy formation. These results show that the formation of micro cracks became more active process by Al substitution than the formation of the lattice defects to release the strain energy generated by the hydride formation because of the higher formation energy of the lattice defects in LaNi 4.5 Al 0.5 , although both the formation of micro cracks and lattice defects were still observed in all alloys we studied

  10. Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys

    International Nuclear Information System (INIS)

    Zhang, Yanwen; Wang, Lumin; Caro, Alfredo; Weber, William J.; Univ. of Tennessee, Knoxville, TN

    2015-01-01

    A long-standing objective in materials research is to understand how energy is dissipated in both the electronic and atomic subsystems in irradiated materials, and how related non-equilibrium processes may affect defect dynamics and microstructure evolution. Here we show that alloy complexity in concentrated solid solution alloys having both an increasing number of principal elements and altered concentrations of specific elements can lead to substantial reduction in the electron mean free path and thermal conductivity, which has a significant impact on energy dissipation and consequentially on defect evolution during ion irradiation. Enhanced radiation resistance with increasing complexity from pure nickel to binary and to more complex quaternary solid solutions is observed under ion irradiation up to an average damage level of 1 displacement per atom. Understanding how materials properties can be tailored by alloy complexity and their influence on defect dynamics may pave the way for new principles for the design of radiation tolerant structural alloys

  11. Defect formation and recrystallization in the silicon on sapphire films under Si{sup +} irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Shemukhin, A.A., E-mail: shemuhin@gmail.com [Skobeltsyn Institute of Nuclear Physics, Lomonosov Moscow State University, Moscow (Russian Federation); Nazarov, A.V.; Balakshin, Yu. V. [Skobeltsyn Institute of Nuclear Physics, Lomonosov Moscow State University, Moscow (Russian Federation); Chernysh, V.S. [Skobeltsyn Institute of Nuclear Physics, Lomonosov Moscow State University, Moscow (Russian Federation); Faculty of Physics, Lomonosov Moscow State University, Moscow (Russian Federation)

    2015-07-01

    Silicon-on-sapphire (SOS) is one of the most promising silicon-on-insulator (SOI) technologies. SOS structures are widely used in microelectronics, but to meet modern requirements the silicon layer should be 100 nm thick or less. The problem is in amount of damage in the interface layer, which decreases the quality of the produced devices. In order to improve the crystalline structure quality SOS samples with 300 nm silicon layers were implanted with Si{sup +} ions with energies in the range from 180 up to 230 keV with fluences in the range from 10{sup 14} up to 5 × 10{sup 15} cm{sup −2} at 0 °C. The crystalline structure of the samples was studied with RBS and the interface layer was studied with SIMS after subsequent annealing. It has been found out that to obtain silicon films with high lattice quality it is necessary to damage the sapphire lattice near the silicon–sapphire interface. Complete destruction of the strongly defected area and subsequent recrystallization depends on the energy of implanted ions and the substrate temperature. No significant mixing in the interface layer was observed with the SIMS.

  12. Defect formation in LaGa(Mg,Ni)O3-δ : A statistical thermodynamic analysis validated by mixed conductivity and magnetic susceptibility measurements

    Science.gov (United States)

    Naumovich, E. N.; Kharton, V. V.; Yaremchenko, A. A.; Patrakeev, M. V.; Kellerman, D. G.; Logvinovich, D. I.; Kozhevnikov, V. L.

    2006-08-01

    A statistical thermodynamic approach to analyze defect thermodynamics in strongly nonideal solid solutions was proposed and validated by a case study focused on the oxygen intercalation processes in mixed-conducting LaGa0.65Mg0.15Ni0.20O3-δ perovskite. The oxygen nonstoichiometry of Ni-doped lanthanum gallate, measured by coulometric titration and thermogravimetric analysis at 923-1223K in the oxygen partial pressure range 5×10-5to0.9atm , indicates the coexistence of Ni2+ , Ni3+ , and Ni4+ oxidation states. The formation of tetravalent nickel was also confirmed by the magnetic susceptibility data at 77-600K , and by the analysis of p -type electronic conductivity and Seebeck coefficient as function of the oxygen pressure at 1023-1223K . The oxygen thermodynamics and the partial ionic and hole conductivities are strongly affected by the point-defect interactions, primarily the Coulombic repulsion between oxygen vacancies and/or electron holes and the vacancy association with Mg2+ cations. These factors can be analyzed by introducing the defect interaction energy in the concentration-dependent part of defect chemical potentials expressed by the discrete Fermi-Dirac distribution, and taking into account the probabilities of local configurations calculated via binomial distributions.

  13. Investigation on the asymmetry of thermal condition and grain defect formation in the customary directional solidification process

    International Nuclear Information System (INIS)

    Ma, D; Wu, Q; Hollad, S; Bührig-Polaczek, A

    2012-01-01

    In the present study, the non-uniformity of the thermal condition and the corresponding grain defect formation in the customary Bridgman process were investigated. The casting clusters in radial alignment were directionally solidified in a Bridgman furnace. It was found that in the casting cluster, the shadow side facing the central rod was ineffectively heated in the hot zone and ineffectively cooled in the cooling zone during withdrawal, compared with the heater side facing the furnace heater. The metallographic examination of the simplified turbine blades exhibited that the platforms on the shadow side are very prone to stray grain formation, while the heater side reveals a markedly lower tendency for that. The asymmetric thermal condition causes the asymmetrical formation of these grain defects. This non-uniformity of the thermal condition should be minimized as far as possible, in order to effectively optimize the quality of the SC superalloy components.

  14. Energy budgets’ formation based on incomplete data

    Directory of Open Access Journals (Sweden)

    Litvak Valery

    2017-01-01

    Full Text Available The universal technique of the current energy budget calculation is recommended for several periods of time. Basing on the data of annual energy budget and considering the plant’s features, social, climatic and other conditions, correcting factors are calculated to estimate energy resources consumption for the day, week, month and year. Shortterm current energy budget supports important financial, trade, logistic, organizational and other control directions. The developed technique is applicable for subnational entities and industrial enterprises in order to increase level of energy resources consumption planning and forecasting as well as bills’ optimization.

  15. Surface Passivation and Junction Formation Using Low Energy Hydrogen Implants

    Science.gov (United States)

    Fonash, S. J.

    1985-01-01

    New applications for high current, low energy hydrogen ion implants on single crystal and polycrystal silicon grain boundaries are discussed. The effects of low energy hydrogen ion beams on crystalline Si surfaces are considered. The effect of these beams on bulk defects in crystalline Si is addressed. Specific applications of H+ implants to crystalline Si processing are discussed. In all of the situations reported on, the hydrogen beams were produced using a high current Kaufman ion source.

  16. Supersymmetric Conical Defects: Towards a string theoretic description of black hole formation

    NARCIS (Netherlands)

    Balasubramanian, V.; de Boer, J.; Keski-Vakkuri, E.; Ross, S.F.

    2001-01-01

    Conical defects, or point particles, in $AdS_3$ are one of the simplest non-trivial gravitating systems, and are particularly interesting because black holes can form from their collision. We embed the BPS conical defects of three dimensions into the N=4b supergravity in six dimensions, which arises

  17. Evolution of Electrically Active Defects in n-GaN During Heat Treatment Typical for Ohmic Contact Formation

    DEFF Research Database (Denmark)

    Boturchuk, Ievgen; Scheffler, Leopold Julian; Larsen, Arne Nylandsted

    2018-01-01

    Ohmic contact formation to n-type GaN often involves high temperature steps, for example sintering at about 800 °C in the case of Ti-based contacts. Such processing steps might cause changes in the distribution, concentration, and properties of the defects. The present work aims at contributing...... to the knowledge about defect evolution in GaN upon processing at different temperatures. The processing temperatures are selected according to fabrication procedures for commonly used ohmic contacts to n-GaN: 300 °C (In-based), 550 °C (Ta-based), and 800 °C (Ti-based). Properties and concentration of the defects...

  18. Analysis of electronic models for solar cells including energy resolved defect densities

    Energy Technology Data Exchange (ETDEWEB)

    Glitzky, Annegret

    2010-07-01

    We introduce an electronic model for solar cells including energy resolved defect densities. The resulting drift-diffusion model corresponds to a generalized van Roosbroeck system with additional source terms coupled with ODEs containing space and energy as parameters for all defect densities. The system has to be considered in heterostructures and with mixed boundary conditions from device simulation. We give a weak formulation of the problem. If the boundary data and the sources are compatible with thermodynamic equilibrium the free energy along solutions decays monotonously. In other cases it may be increasing, but we estimate its growth. We establish boundedness and uniqueness results and prove the existence of a weak solution. This is done by considering a regularized problem, showing its solvability and the boundedness of its solutions independent of the regularization level. (orig.)

  19. Calibrating a multi-model approach to defect production in high energy collision cascades

    International Nuclear Information System (INIS)

    Heinisch, H.L.; Singh, B.N.; Diaz de la Rubia, T.

    1994-01-01

    A multi-model approach to simulating defect production processes at the atomic scale is described that incorporates molecular dynamics (MD), binary collision approximation (BCA) calculations and stochastic annealing simulations. The central hypothesis is that the simple, fast computer codes capable of simulating large numbers of high energy cascades (e.g., BCA codes) can be made to yield the correct defect configurations when their parameters are calibrated using the results of the more physically realistic MD simulations. The calibration procedure is investigated using results of MD simulations of 25 keV cascades in copper. The configurations of point defects are extracted from the MD cascade simulations at the end of the collisional phase, thus providing information similar to that obtained with a binary collision model. The MD collisional phase defect configurations are used as input to the ALSOME annealing simulation code, and values of the ALSOME quenching parameters are determined that yield the best fit to the post-quenching defect configurations of the MD simulations. ((orig.))

  20. Recombinant human IGF-1 produced by transgenic plant cell suspension culture enhances new bone formation in calvarial defects.

    Science.gov (United States)

    Poudel, Sher Bahadur; Bhattarai, Govinda; Kook, Sung-Ho; Shin, Yun-Ji; Kwon, Tae-Ho; Lee, Seung-Youp; Lee, Jeong-Chae

    2017-10-01

    Transgenic plant cell suspension culture systems have been utilized extensively as convenient and efficient expression systems for the production of recombinant human growth factors. We produced insulin-like growth factor-1 using a plant suspension culture system (p-IGF-1) and explored its effect on new bone formation in calvarial defects. We also compared the bone regenerating potential of p-IGF-1 with commercial IGF-1 derived from Escherichia coli (e-IGF-1). Male C57BL/6 mice underwent calvarial defect surgery, and the defects were loaded with absorbable collagen sponge (ACS) only (ACS group) or ACS impregnated with 13μg of p-IGF-1 (p-IGF-1 group) or e-IGF-1 (e-IGF-1 group). The sham group did not receive any treatment with ACS or IGFs after surgery. Live μCT and histological analyses showed critical-sized bone defects in the sham group, whereas greater bone formation was observed in the p-IGF-1 and e-IGF-1 groups than the ACS group both 5 and 10weeks after surgery. Bone mineral density, bone volume, and bone surface values were also higher in the IGF groups than in the ACS group. Local delivery of p-IGF-1 or e-IGF-1 more greatly enhanced the expression of osteoblast-specific markers, but inhibited osteoclast formation, in newly formed bone compared with ACS control group. Specifically, p-IGF-1 treatment induced higher expression of alkaline phosphatase, osteocalcin, and osteopontin in the defect site than did e-IGF-1. Furthermore, treatment with p-IGF-1, but not e-IGF-1, increased mineralization of MC3T3-E1 cells, with the attendant upregulation of osteogenic marker genes. Collectively, our findings suggest the potential of p-IGF-1 in promoting the processes required for bone regeneration. Copyright © 2017. Published by Elsevier Ltd.

  1. Influence of the parameters of pulsed electron irradiation on the efficiency of formation of defects in silicon

    International Nuclear Information System (INIS)

    Abdusattarov, A.G.; Emtsev, V.V.; Mashovets, T.V.

    1989-01-01

    There is as yet no agreement about the mechanism of the influence of the rate of irradiation on the rate of radiation-defect formation in semiconductors. In the case of silicon some authors attribute this mechanism to the influence of excitation of the electron subsystem on the processes resulting in the formation of secondary defects. Other authors are of the opinion that the rate of excitation of the electron subsystem influences the ratio of the probabilities of separation and annihilation of components of a Frenkel pair. A more careful analysis of this situation however forces are to revise this point of view. The authors consider in greater detail the process of homogeneous annihilation of the components of a Frenkel pair in silicon

  2. Formation of Defect-Free Latex Films on Porous Fiber Supports

    KAUST Repository

    Lively, Ryan P.; Mysona, Joshua A.; Chance, Ronald R.; Koros, William J.

    2011-01-01

    a defect-free lumen-side barrier layer can be created. Film experiments examined the effect of drying rate, latex age, substrate porosity (porous vs nonporous), and substrate hydrophobicity/ hydrophilicity. Film studies show that in ideal conditions

  3. Defect formation in fluoropolymer films at their condensation from a gas phase

    Science.gov (United States)

    Luchnikov, P. A.

    2018-01-01

    The questions of radiation defects, factors of influence of electronic high-frequency discharge plasma components on the molecular structure and properties of the fluoropolymer vacuum films synthesized on a substrate from a gas phase are considered. It is established that at sedimentation of fluoropolymer coverings from a gas phase in high-frequency discharge plasma in films there are radiation defects in molecular and supramolecular structure because of the influence of active plasma components which significantly influence their main properties.

  4. Mechanisms of defect complex formation and environmental-assisted fracture behavior of iron aluminides

    Energy Technology Data Exchange (ETDEWEB)

    Cooper, B.R.; Muratov, L.S.; Kang, B.S.J.; Li, K.Z. [West Virginia Univ., Morgantown, WV (United States)

    1997-12-01

    Iron aluminide has excellent corrosion resistance in high-temperature oxidizing-sulfidizing environments; however, there are problems at room and medium temperature with hydrogen embrittlement as related to exposure to moisture. In this research, a coordinated computational modeling/experimental study of mechanisms related to environmental-assisted fracture behavior of selected iron aluminides is being undertaken. The modeling and the experimental work will connect at the level of coordinated understanding of the mechanisms for hydrogen penetration and for loss of strength and susceptibility to fracture. The focus of the modeling component at this point is on the challenging question of accurately predicting the iron vacancy formation energy in Fe{sub 3}A{ell} and the subsequent tendency, if present, for vacancy clustering. The authors have successfully performed, on an ab initio basis, the first calculation of the vacancy formation energy in Fe{sub 3}A{ell}. These calculations include lattice relaxation effects which are quite large. This has significant implications for vacancy clustering effects with consequences to be explored for hydrogen diffusion. The experimental work at this stage has focused on the relationship of the choice and concentration of additives to the improvement of resistance to hydrogen embrittlement and hence to the fracture behavior. For this reason, comparative crack growth tests of FA-186, FA-187, and FA-189 iron aluminides (all with basic composition of Fe-28A{ell}-5Cr, at % with micro-alloying additives of Zr, C or B) under, air, oxygen, or water environment have been performed. These tests showed that the alloys are susceptible to room temperature hydrogen embrittlement in both B2 and DO{sub 3} conditions. Test results indicated that FA-187, and FA-189 are intrinsically more brittle than FA-186.

  5. A study on density functional theory of the effect of pressure on the formation and migration enthalpies of intrinsic point defects in growing single crystal Si

    Science.gov (United States)

    Sueoka, Koji; Kamiyama, Eiji; Kariyazaki, Hiroaki

    2012-05-01

    In 1982, Voronkov presented a model describing point defect behavior during the growth of single crystal Si from a melt and derived an expression to predict if the crystal was vacancy- or self-interstitial-rich. Recently, Vanhellemont claimed that one should take into account the impact of compressive stress introduced by the thermal gradient at the melt/solid interface by considering the hydrostatic pressure dependence of the formation enthalpy of the intrinsic point defects. To evaluate the impact of thermal stress more correctly, the pressure dependence of both the formation enthalpy (Hf) and the migration enthalpy (Hm) of the intrinsic point defects should be taken into account. Furthermore, growing single crystal Si is not under hydrostatic pressure but almost free of external pressure (generally in Ar gas under reduced pressure). In the present paper, the dependence of Hf and Hm on the pressure P, or in other words, the pressure dependence of the formation energy (Ef) and the relaxation volume (vf), is quantified by density functional theory calculations. Although a large number of ab initio calculations of the properties of intrinsic point defects have been published during the last years, calculations for Si crystals under pressure are rather scarce. For vacancies V, the reported pressure dependences of HfV are inconsistent. In the present study, by using 216-atom supercells with a sufficient cut-off energy and mesh of k-points, the neutral I and V are found to have nearly constant formation energies EfI and EfV for pressures up to 1 GPa. For the relaxation volume, vfI is almost constant while vfV decreases linearly with increasing pressure P. In case of the hydrostatic pressure Ph, the calculated formation enthalpy HfI and migration enthalpy HmI at the [110] dumbbell site are given by HfI = 3.425 - 0.057 × Ph (eV) and HmI = 0.981 - 0.039 × Ph (eV), respectively, with Ph given in GPa. The calculated HfV and HmV dependencies on Ph given by HfV = 3.543 - 0

  6. On the defect structure due to low energy ion bombardment of graphite

    Science.gov (United States)

    Marton, D.; Bu, H.; Boyd, K. J.; Todorov, S. S.; Al-Bayati, A. H.; Rabalais, J. W.

    1995-03-01

    Graphite surfaces cleaved perpendicular to the c axis have been irradiated with low doses of Ar + ions at 50 eV kinetic energy and perpendicular incidence. Scanning tunneling micrographs (STM) of these irradiated surfaces exhibited dome-like features as well as point defects. These dome-like features retain undisturbed graphite periodicity. This finding is attributed to the stopping of ions between the first and second graphite sheets. The possibility of doping semiconductors at extremely shallow depths is raised.

  7. Standard free energy of formation of iron iodide

    Science.gov (United States)

    Khandkar, A.; Tare, V. B.; Wagner, J. B., Jr.

    1983-01-01

    An experiment is reported where silver iodide is used to determine the standard free energy of formation of iron iodide. By using silver iodide as a solid electrolyte, a galvanic cell, Ag/AgI/Fe-FeI2, is formulated. The standard free energy of formation of AgI is known, and hence it is possible to estimate the standard free energy of formation of FeI2 by measuring the open-circuit emf of the above cell as a function of temperature. The free standard energy of formation of FeI2 determined by this method is -38784 + 24.165T cal/mol. It is estimated that the maximum error associated with this method is plus or minus 2500 cal/mol.

  8. Point defects induced in LiF by low energy electrons

    International Nuclear Information System (INIS)

    Baldacchini, Giuseppe; Montereali, Rosa Maria; Scacco, Augusto; Cremona, Marco; D'Auria, Giuliano.

    1997-09-01

    A systematic study of the coloring of LiF crystals and films irradiated by 3 keV electrons at various temperatures was carried out analysing their absorption and luminescence spectra. The three stage behaviour of the F coloring curve as a function of the irradiation dose was revealed and the saturation of the process was identified for the first time with this kind of radiation. The kinetics of the defect formation confirmed the expectations derived from the most comprehensive theoretical model developed to explain the coloring process. The irradiation temperature was found to have an influence on both the proportion of different defects created and on their stability and the overall coloring efficiency turned out to be higher when the irradiation was performed on films. Various explanations to these observations are put forward and discussed

  9. Point defects induced in LiF by low energy electrons

    Energy Technology Data Exchange (ETDEWEB)

    Baldacchini, Giuseppe; Montereali, Rosa Maria [ENEA, Centro Ricerche Frascati, Rome (Italy); Scacco, Augusto [Rome, Univ. (Italy). Dipt. di Fisica]|[INFM, Rome (Italy); Cremona, Marco; D`Auria, Giuliano

    1997-09-01

    A systematic study of the coloring of LiF crystals and films irradiated by 3 keV electrons at various temperatures was carried out analysing their absorption and luminescence spectra. The three stage behaviour of the F coloring curve as a function of the irradiation dose was revealed and the saturation of the process was identified for the first time with this kind of radiation. The kinetics of the defect formation confirmed the expectations derived from the most comprehensive theoretical model developed to explain the coloring process. The irradiation temperature was found to have an influence on both the proportion of different defects created and on their stability and the overall coloring efficiency turned out to be higher when the irradiation was performed on films. Various explanations to these observations are put forward and discussed.

  10. Extended defect related energy loss in CVD diamond revealed by spectrum imaging in a dedicated STEM

    International Nuclear Information System (INIS)

    Bangert, U.; Harvey, A.J.; Schreck, M.; Hoermann, F.

    2005-01-01

    This article aims at investigations of the low EEL region in the wide band gap system diamond. The advent of the UHV Enfina electron energy loss spectrometer combined with Digital Micrograph acquisition and processing software has made reliable detection of absorption losses below 10 eV possible. Incorporated into a dedicated STEM this instrumentation allows the acquisition of spectral information via spectrum maps (spectrum imaging) of sample areas hundreds of nanometers across, with nanometers pixel sizes, adequate spectrum statistics and 0.3 eV energy resolution, in direct correlation with microstructural features in the mapping area. We aim at discerning defect related losses at band gap energies, and discuss different routes to simultaneously process and analyse the spectra in a map. This involves extracting the zero loss peak from each spectrum and constructing ratio maps from the intensities in two energy windows, one defect related and one at a higher, crystal bandstructure dominated energy. This was applied to the residual spectrum maps and their first derivatives. Secondly, guided by theoretical EEL spectra calculations, the low loss spectra were fitted by a series of gaussian distributions. Pixel maps were constructed from amplitude ratios of gaussians, situated in the defect and the unaffected energy regime. The results demonstrate the existence of sp 2 -bonded carbon in the vicinity of stacking faults and partial dislocations in CVD diamond as well as additional states below conduction band, tailing deep into the band gap, at a node in a perfect dislocation. Calculated EEL spectra of shuffle dislocations give similar absorption features at 5-8 eV, and it is thought that this common feature is due to sp 2 -type bonding

  11. Defects in CdSe thin films, induced by high energy electron irradiation

    International Nuclear Information System (INIS)

    Ion, L.; Antohe, S.; Tutuc, D.; Antohe, V.A.; Tazlaoanu, C.

    2004-01-01

    Defects induced in CdSe thin films by high energy electron irradiation are investigated by means of thermally stimulated currents (TSC) spectroscopy. Films were obtained by vacuum deposition from a single source and irradiated with a 5 x 10 13 electrons/cm 2 s -1 beam of 6-MeV energy. It was found that electrical properties of the films are controlled by a deep donor state, located at 0.38 eV below the bottom edge of the conduction band. Parameters of the traps responsible for the recorded TSC peaks were determined. (authors)

  12. Radiographic Assessment of Bone Formation Using rhBMP2 at Maxillary Periapical Surgical Defects: A Case Series.

    Science.gov (United States)

    Kumar, M Siva; Kumar, M Hari; Vishalakshi, K; Sabitha, H

    2016-04-01

    Periapical cysts are the most common inflammatory odontogenic cysts arising from untreated dental caries with pulp necrosis and periapical infection. The choice of treatment is often influenced by various factors like size, extension of the lesion, proximity to vital structures, systemic condition and compliance of the patient too. The treatment protocol for management of periapical cysts is still under discussion and options vary from conservative treatment by means of endodontic technique to surgical treatment like decompression or a marsupialisation or even to enucleation. Large bony defect secondary to periapical surgery compromising the tooth integrity often requires bone graft to enhance bone formation and thus restoring function at the earliest. The present case series included 10 patients who had established periapical pathology secondary to history of trauma on upper anterior teeth as well patients with history of carious teeth with an apparent failure in root canal therapy. All ten patients were treated with cyst enucleation and apiceotomy along with 1.4cc Recombinant Human Bone Morphogenetic Protein-2 soaked Absorbable Collagen Sponge implantation at surgical defect. Radiographs and clinical examinations were done upto 3 months to evaluate healing. Radiographic and clinical assessments revealed bone regeneration and restoration of the maxillary surgical defects in all 10 patients. No evidence of graft failure was noted. The Recombinant Human Bone Morphogenetic Protein-2 soaked Absorbable Collagen Sponge carrier is thus proved to be a viable option for the treatment of maxillary periapical surgical defects.

  13. Topological defect formation and spontaneous symmetry breaking in ion Coulomb crystals.

    Science.gov (United States)

    Pyka, K; Keller, J; Partner, H L; Nigmatullin, R; Burgermeister, T; Meier, D M; Kuhlmann, K; Retzker, A; Plenio, M B; Zurek, W H; del Campo, A; Mehlstäubler, T E

    2013-01-01

    Symmetry breaking phase transitions play an important role in nature. When a system traverses such a transition at a finite rate, its causally disconnected regions choose the new broken symmetry state independently. Where such local choices are incompatible, topological defects can form. The Kibble-Zurek mechanism predicts the defect densities to follow a power law that scales with the rate of the transition. Owing to its ubiquitous nature, this theory finds application in a wide field of systems ranging from cosmology to condensed matter. Here we present the successful creation of defects in ion Coulomb crystals by a controlled quench of the confining potential, and observe an enhanced power law scaling in accordance with numerical simulations and recent predictions. This simple system with well-defined critical exponents opens up ways to investigate the physics of non-equilibrium dynamics from the classical to the quantum regime.

  14. Directionally independent energy gap formation due to the hyperfine interaction

    NARCIS (Netherlands)

    Miyashita, Seiji; Raedt, Hans De; Michielsen, Kristel

    We study energy gap formation at the level-crossing point due to the hyperfine interaction. In contrast to the energy gap induced by the Dzyaloshinskii-Moriya interaction, the gap induced by the hyperfine interaction is independent of the direction of the magnetic field. We also study the dynamics

  15. Light fragment formation at intermediate energies

    International Nuclear Information System (INIS)

    Boal, D.H.

    1982-03-01

    This paper concerns itself mainly with the production of energetic protons and light fragments at wide angles. The experiments point to nucleon emission in proton-induced reactions as involving a mechanism in which the observed nucleon is directly knocked out of the nucleus. A similar feature seems to be required to explain (p,F) and (e,F) reactions: an energetic nucleon is produced in one scattering of the projectile, and the struck nucleon subsequently loses some of its energy as it traverses the remaining part of the nucleus, gathering up other nucleons as it goes, to become a fragment. This is what one might call the extreme snowball model, and a more accurate description probably involves multiple scattering of the projectile in addition to the extreme snowball contribution. This will be particularly true for fragments in the mass 6 to 9 region. This scenario also appears to apply to deuteron-induced fragment production. However, for alpha-induced reactions it would appear that the nucleons forming a fragment can originate from collisions involving different incident nucleons in the projectile. For heavy ions, this effect is even stronger, and the snowball contribution is greatly reduced compared to that of the traditional coalescence model

  16. Structural defects in multiferroic BiMnO3 studied by transmission electron microscopy and electron energy-loss spectroscopy

    International Nuclear Information System (INIS)

    Yang, H.; Chi, Z. H.; Yao, L. D.; Zhang, W.; Li, F. Y.; Jin, C. Q.; Yu, R. C.

    2006-01-01

    The multiferroic material BiMnO 3 synthesized under high pressure has been systematically studied by transmission electron microscopy and electron energy-loss spectroscopy, and some important structural defects are revealed in this multiferroic material. The frequently observed defects are characterized to be Σ3(111) twin boundaries, Ruddlesden-Popper [Acta Crystallogr. 11, 54 (1958)] antiphase boundaries, and a p p superdislocations connected with a small segment of Ruddlesden-Popper defect. These defects are present initially in the as-synthesized sample. In addition, we find that ordered voids (oxygen vacancies) are easily introduced into the multiferroic BiMnO 3 by electron-beam irradiation

  17. Influence of the formation- and passivation rate of boron-oxygen defects for mitigating carrier-induced degradation in silicon within a hydrogen-based model

    International Nuclear Information System (INIS)

    Hallam, Brett; Abbott, Malcolm; Nampalli, Nitin; Hamer, Phill; Wenham, Stuart

    2016-01-01

    A three-state model is used to explore the influence of defect formation- and passivation rates of carrier-induced degradation related to boron-oxygen complexes in boron-doped p-type silicon solar cells within a hydrogen-based model. The model highlights that the inability to effectively mitigate carrier-induced degradation at elevated temperatures in previous studies is due to the limited availability of defects for hydrogen passivation, rather than being limited by the defect passivation rate. An acceleration of the defect formation rate is also observed to increase both the effectiveness and speed of carrier-induced degradation mitigation, whereas increases in the passivation rate do not lead to a substantial acceleration of the hydrogen passivation process. For high-throughput mitigation of such carrier-induced degradation on finished solar cell devices, two key factors were found to be required, high-injection conditions (such as by using high intensity illumination) to enable an acceleration of defect formation whilst simultaneously enabling a rapid passivation of the formed defects, and a high temperature to accelerate both defect formation and defect passivation whilst still ensuring an effective mitigation of carrier-induced degradation

  18. Formation of defects at high temperature plastic deformation of gallium arsenide

    Energy Technology Data Exchange (ETDEWEB)

    Mikhnovich, V.V.

    2006-03-14

    The purpose of the present thesis consists in acquiring more concrete information concerning the mechanism of the movement of dislocations and types of defects that appear during the process of dislocation motion on the basis of systematic experimental studies of the GaAs deformation. Experimental studies concerning the dependence of the stress of the samples from their deformation at different values of the deformation parameters (like temperature and deformation speed) were conducted in this paper. To determine the concentration of defects introduced in samples during the deformation process the positron annihilation spectroscopy (PAS) method was used. The second chapter of this paper deals with models of movement of dislocations and origination of defects during deformation of the samples. In the third chapter channels and models of positron annihilation in the GaAs samples are investigated. In the forth chapter the used experimental methods, preparation procedure of test samples and technical data of conducted experiments are described. The fifth chapter shows the results of deformation experiments. The sixth chapter shows the results of positron lifetime measurements by the PAS method. In the seventh chapter one can find analyses of the values of defects concentration that were introduced in samples during deformation. (orig.)

  19. Time-domain terahertz study of defect formation in one-dimensional photonic crystals

    Czech Academy of Sciences Publication Activity Database

    Němec, Hynek; Kužel, Petr; Garet, F.; Duvillaret, L.

    2004-01-01

    Roč. 43, č. 9 (2004), s. 1965-1970 ISSN 0003-6935 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z1010914 Keywords : terhertz spectroscopy * photonic structure * reflectance phase * twinning defect Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.799, year: 2004

  20. On the formation of white-spot defects in a superalloy VAR ingot

    Energy Technology Data Exchange (ETDEWEB)

    Grignard, Jean Francois; Soller, Aude; Jourdan, Julien; Bellot, Jean-Pierre; Jardy, Alain [Institut Jean Lamour (UMR 7198), Ecole des Mines de Nancy, Parc de Saurupt, Nancy Cedex (France)

    2011-07-15

    For the production of nickel-based superalloys for the aerospace industry, strict control of the macrostructure of the product is necessary to avoid the appearance of potentially fatal defects. Our study focuses on the prevention of ''white spots'' in the alloy IN 718. These defects, which are small volumes of a few millimeters of characteristic length, are depleted in niobium. They are known to result from the fall of metal fragments in the liquid pool during VAR processing. According to their history in the liquid metal, these fragments could not being remelted before being trapped in the mushy zone and then give rise to defects. A model calculates the heat transfer in such a precursor to simulate its melting during his stay in the bath. The validation of the predicted melting kinetics requires a series of immersive experiences of synthetic defects in a metal bath. The model and experiments have demonstrated the initial solidification of a layer of metal around the precursor. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  1. Defect formation in n-type InP at elevated temperatures of irradiation

    International Nuclear Information System (INIS)

    Kozlovskij, V.V.; Kol'chenko, T.I.; Lomako, V.M.; Moroz, S.E.

    1990-01-01

    Effect of irradiation temperature within 25-250 deg C traps in InP. Rate of most deep level introduction, as well as, rate of charge carrier removing at the increase of irradiation temperature are shown to decrease and it is explained by defect annealing occuring simultaneously with irradiation

  2. Electrospun biodegradable microfibers induce new collagen formation in a rat abdominal wall defect model

    DEFF Research Database (Denmark)

    Tarpø, Cecilie Lærke Glindtvad; Chen, Menglin; Nygaard, Jens Vinge

    2018-01-01

    and effect on collagen and elastin production of a degradable mesh releasing basic fibroblast growth factor (bFGF). Implantation of biodegradable mesh with or without bFGF in their core has been conducted in 40 rats in an abdominal wall defect model. Samples were explanted after 4, 8, and 24 weeks...

  3. Phenomenological model of photoluminescence degradation and photoinduced defect formation in silicon nanocrystal ensembles under singlet oxygen generation

    Energy Technology Data Exchange (ETDEWEB)

    Gongalsky, Maxim B., E-mail: mgongalsky@gmail.com; Timoshenko, Victor Yu. [Faculty of Physics, Moscow State M.V. Lomonosov University, 119991 Moscow (Russian Federation)

    2014-12-28

    We propose a phenomenological model to explain photoluminescence degradation of silicon nanocrystals under singlet oxygen generation in gaseous and liquid systems. The model considers coupled rate equations, which take into account the exciton radiative recombination in silicon nanocrystals, photosensitization of singlet oxygen generation, defect formation on the surface of silicon nanocrystals as well as quenching processes for both excitons and singlet oxygen molecules. The model describes well the experimentally observed power law dependences of the photoluminescence intensity, singlet oxygen concentration, and lifetime versus photoexcitation time. The defect concentration in silicon nanocrystals increases by power law with a fractional exponent, which depends on the singlet oxygen concentration and ambient conditions. The obtained results are discussed in a view of optimization of the photosensitized singlet oxygen generation for biomedical applications.

  4. X-ray and optical study on point defect formation and interaction under irradiation adn doping of KCl

    Energy Technology Data Exchange (ETDEWEB)

    Braude, I S; Rogozyanskaya, L M [AN Ukrainskoj SSR, Kharkov. Fiziko-Tekhnicheskij Inst. Nizkikh Temperatur

    1978-08-01

    Optical and X-ray diffuse scattering methods have been applied to investigate structural changes, taking place in KCl crystals during irradiation with ..gamma..-quanta and doping with barium. It is shown that ..gamma..-irradiation of ''pure'' and doped KCl crystals mainly leads to formation of F-centers and spherical vacancy complexes. F-center concentration in irradiated addition crystals (3x10/sup -6/) has turned out to be 25% lower, than in irradiated pure ones (4x10/sup -6/), which is connected with interaction of radiation and addition defects. The type of defects, causing assymetry in the distribution of diffuse scattering has been determined. Appearance of scattering ability modulation over direction < 100 > during irradiation of KCl pure crystals has been found. Critical radius of spherical complexes formed during irradiation has been estimated, it appeared to be 2.5 a, where a is a lattice period.

  5. Variable low energy positron beams for depth resolved defect spectroscopy in thin film structures

    International Nuclear Information System (INIS)

    Amarendra, G.; Viswanathan, B.; Venugopal Rao, G.; Parimala, J.; Purniah, B.

    1997-01-01

    The design, development and commissioning details of an ultra high vacuum compatible, magnetically-guided and compact variable low energy positron beam facility are reported. Information pertaining to the nature, concentration and spatial distribution of defects present at various depths in the near-surface layers of a material can be obtained using this technique. Some of the experimental results obtained using this facility, in terms of surface-sensitive positronium fraction measurements on Cu surfaces as well as defect-sensitive Doppler broadening measurements on semiconductor interfaces and ion irradiated silicon are presented. These results essentially provide an illustration of the research capability of the technique for the study of sub-surface regions and thin film interfaces. (author)

  6. Peculiarities of approximation for reactor neutron energy spectra during computerized simulation of radiation defects

    International Nuclear Information System (INIS)

    Kupchishin, A.A.; Kupchishin, A.I.; Stusik, G.; Omarbekova, Zh.

    2001-01-01

    Peculiarities of approximation for reactor neutron energy spectra during radiation defects computerized simulation were discussed. Approximation of neutron spectra N(E) was carried out by N(E)=α·exp(-β·E)·sh(γ·E) formula (1), where α, β, γ - approximation coefficients. In the capacity of operating reactor data experimental data on 235 U and 239 Pu were applied. The algorithm was designed, and acting soft ware for spectra parameters calculation was developed. The following values of approximation parameters were obtained: α=80.8; β=0.935;γ=2.04 (for uranium and plutonium these coefficients are less distinguishing). Then with use of formula 1 and α, β, γ coefficients the approximation curves were constructed. These curves satisfactorily describe existing experimental data and allowing to use its for radiation defects simulation in the reactor materials

  7. Defect formation by pristine indenter at the initial stage of nanoindentation

    International Nuclear Information System (INIS)

    Chen, I-Hsien; Hsiao, Chun-I; Behera, Rakesh K.; Hsu, Wen-Dung

    2013-01-01

    Nano-indentation is a sophisticated method to characterize mechanical properties of materials. This method samples a very small amount of material during each indentation. Therefore, this method is extremely useful to measure mechanical properties of nano-materials. The measurements using nanoindentation is very sensitive to the surface topology of the indenter and the indenting surfaces. The mechanisms involved in the entire process of nanoindentation require an atomic level understanding of the interplay between the indenter and the substrate. In this paper, we have used atomistic simulation methods with empirical potentials to investigate the effect of various types of pristine indenter on the defect nucleation and growth. Using molecular dynamics simulations, we have predicted the load-depth curve for conical, vickers, and sperical tip. The results are analyzed based on the coherency between the indenter tip and substrate surface for a fixed depth of 20 Å. The depth of defect nucleation and growth is observed to be dependent on the tip geometry. A tip with larger apex angle nucleates defects at a shallower depth. However, the type of defect generated is dependent on the crystalline orientation of the tip and substrate. For coherent systems, prismatic loops were generated, which released into the substrate along the close-packed directions with continued indentation. For incoherent systems, pyramidal shaped dislocation junctions formed in the FCC systems and disordered atomic clusters formed in the BCC systems. These defect nucleation and growth process provide the atomistic mechanisms responsible for the observed load-depth response during nanoindentation

  8. Formation of a superhigh energy electron spectrum in the Galaxy

    International Nuclear Information System (INIS)

    Agaronyan, F.A.; Ambartsumyan, A.S.

    1985-01-01

    The formation of superhigh energy electron spectrum in the disk of the galaxy and halo is considered. A different behaviour of the electron spectrum within the framework of capture models in disk or halo, in the energy region E> or approximately 10 5 GeV is revealed due to the account of relativistic corrections ir the energy losses of electrons during the inverse Compton scattering. A comparison with the existing experimental data is carried out

  9. Formation of radiation-induced point defects in silicon doped thin films upon ion implantation and activating annealing

    International Nuclear Information System (INIS)

    Bublik, V.T.; Shcherbachev, K.D.; Komarnitskaya, E.A.; Parkhomenko, Yu.N.; Vygovskaya, E.A.; Evgen'ev, S.B.

    1999-01-01

    The formation and relaxation processes for radiation-induced defects in the implantation of 50 keV Si + ions into gallium arsenide and subsequent 10-min annealing in arsine at 850 deg. C have been studied by the triple-crystal X-ray diffractometry and secondary-ion mass spectroscopy techniques. It is shown that the existence of the vacancy-enriched layer stimulating diffusion of introduced dopants into the substrate surface can significantly affect the distribution profile of the dopant in the course of preparation of thin implanted layers

  10. Topological defect formation in rotating binary dipolar Bose–Einstein condensate

    International Nuclear Information System (INIS)

    Zhang, Xiao-Fei; Han, Wei; Jiang, Hai-Feng; Liu, Wu-Ming; Saito, Hiroki; Zhang, Shou-Gang

    2016-01-01

    We investigate the topological defects and spin structures of a rotating binary Bose–Einstein condensate, which consists of both dipolar and scalar bosonic atoms confined in spin-dependent optical lattices, for an arbitrary orientation of the dipoles with respect to their plane of motion. Our results show that the tunable dipolar interaction, especially the orientation of the dipoles, can be used to control the direction of stripe phase and its related half-vortex sheets. In addition, it can also be used to obtain a regular arrangement of various topological spin textures, such as meron, circular and cross disgyration spin structures. We point out that such topological defects and regular arrangement of spin structures arise primarily from the long-range and anisotropic nature of dipolar interaction and its competition with the spin-dependent optical lattices and rotation. - Highlights: • Effects of both strength and orientation of the dipoles are discussed. • Various topological defects can be formed in different parameter regions. • Present one possible way to obtain regular arrangements of spin textures.

  11. Cancers and genetic defects resulting from the use of various energy sources

    International Nuclear Information System (INIS)

    Myers, D.K.

    1978-06-01

    A review of recent literature on carcinogenic effects of chemical products derived from the combustion of organic fuels suggests that the numbers of fatal cancers and genetic defects induced by utilization of fossil fuels may be much greater than the numbers induced by utilization of nuclear power to produce the same amount of energy. Despite the uncertainties involved in these estimates, the maximum risk of fatal cancers due to carcinogenic by-products associated with the production of electricity by any of these methods appears to be remarkably low compared with the risk of other fatal hazards in Canada and the U.S.A. (author)

  12. Generalized trends in the formation energies of perovskite oxides.

    Science.gov (United States)

    Zeng, ZhenHua; Calle-Vallejo, Federico; Mogensen, Mogens B; Rossmeisl, Jan

    2013-05-28

    Generalized trends in the formation energies of several families of perovskite oxides (ABO3) and plausible explanations to their existence are provided in this study through a combination of DFT calculations, solid-state physics analyses and simple physical/chemical descriptors. The studied elements at the A site of perovskites comprise rare-earth, alkaline-earth and alkaline metals, whereas 3d and 5d metals were studied at the B site. We also include ReO3-type compounds, which have the same crystal structure of cubic ABO3 perovskites except without A-site elements. From the observations we extract the following four conclusions for the perovskites studied in the present paper: for a given cation at the B site, (I) perovskites with cations of identical oxidation state at the A site possess close formation energies; and (II) perovskites with cations of different oxidation states at the A site usually have quite different but ordered formation energies. On the other hand, for a given A-site cation, (III) the formation energies of perovskites vary linearly with respect to the atomic number of the elements at the B site within the same period of the periodic table, and the slopes depend systematically on the oxidation state of the A-site cation; and (IV) the trends in formation energies of perovskites with elements from different periods at the B site depend on the oxidation state of A-site cations. Since the energetics of perovskites is shown to be the superposition of the individual contributions of their constituent oxides, the trends can be rationalized in terms of A-O and B-O interactions in the ionic crystal. These findings reveal the existence of general systematic trends in the formation energies of perovskites and provide further insight into the role of ion-ion interactions in the properties of ternary compounds.

  13. Effects of high-dose hydrogen implantation on defect formation and dopant diffusion in silver implanted ZnO crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yaqoob, Faisal [Department of Physics, State University of New York at Albany, Albany, New York 12222 (United States); Huang, Mengbing, E-mail: mhuang@sunypoly.edu [College of Nanoscale Science and Engineering, State University of New York Polytechnic Institute, Albany, New York 12203 (United States)

    2016-07-28

    This work reports on the effects of a deep high-dose hydrogen ion implant on damage accumulation, defect retention, and silver diffusion in silver implanted ZnO crystals. Single-crystal ZnO samples were implanted with Ag ions in a region ∼150 nm within the surface, and some of these samples were additionally implanted with hydrogen ions to a dose of 2 × 10{sup 16 }cm{sup −2}, close to the depth ∼250 nm. Rutherford backscattering/ion channeling measurements show that crystal damage caused by Ag ion implantation and the amount of defects retained in the near surface region following post-implantation annealing were found to diminish in the case with the H implantation. On the other hand, the additional H ion implantation resulted in a reduction of substitutional Ag atoms upon post-implantation annealing. Furthermore, the presence of H also modified the diffusion properties of Ag atoms in ZnO. We discuss these findings in the context of the effects of nano-cavities on formation and annihilation of point defects as well as on impurity diffusion and trapping in ZnO crystals.

  14. Electronic structure and formation energy of a vacancy in aluminum

    International Nuclear Information System (INIS)

    Chakraborty, B.; Siegel, R.W.

    1981-11-01

    The electronic structure of a vacancy in Al was calculated self-consistently using norm-conserving ionic pseudopotentials obtained from ab initio atomic calculations. A 27-atom-site supercell containing 1 vacancy and 26 atoms was used to simulate the environment of the vacancy. A vacancy formation energy of 1.5 eV was also calculated (cf. the experimental value of 0.66 eV). The effects of the supercell and the nature of the ionic potential on the resulting electronic structure and formation energy are discussed. Results for the electronic structure of a divacancy are also presented. 3 figures

  15. Many-Body Theory of Proton-Generated Point Defects for Losses of Electron Energy and Photons in Quantum Wells

    Science.gov (United States)

    Huang, Danhong; Iurov, Andrii; Gao, Fei; Gumbs, Godfrey; Cardimona, D. A.

    2018-02-01

    The effects of point defects on the loss of either energies of ballistic electron beams or incident photons are studied by using a many-body theory in a multi-quantum-well system. This theory includes the defect-induced vertex correction to a bare polarization function of electrons within the ladder approximation, and the intralayer and interlayer screening of defect-electron interactions is also taken into account in the random-phase approximation. The numerical results of defect effects on both energy-loss and optical-absorption spectra are presented and analyzed for various defect densities, numbers of quantum wells, and wave vectors. The diffusion-reaction equation is employed for calculating distributions of point defects in a layered structure. For completeness, the production rate for Frenkel-pair defects and their initial concentration are obtained based on atomic-level molecular-dynamics simulations. By combining the defect-effect, diffusion-reaction, and molecular-dynamics models with an available space-weather-forecast model, it will be possible in the future to enable specific designing for electronic and optoelectronic quantum devices that will be operated in space with radiation-hardening protection and, therefore, effectively extend the lifetime of these satellite onboard electronic and optoelectronic devices. Specifically, this theory can lead to a better characterization of quantum-well photodetectors not only for high quantum efficiency and low dark current density but also for radiation tolerance or mitigating the effects of the radiation.

  16. Exploring energy loss by vector flow mapping in children with ventricular septal defect: Pathophysiologic significance.

    Science.gov (United States)

    Honda, Takashi; Itatani, Keiichi; Takanashi, Manabu; Kitagawa, Atsushi; Ando, Hisashi; Kimura, Sumito; Oka, Norihiko; Miyaji, Kagami; Ishii, Masahiro

    2017-10-01

    Vector flow mapping is a novel echocardiographic flow visualization method, and it has enabled us to quantitatively evaluate the energy loss in the left ventricle (intraventricular energy loss). Although intraventricular energy loss is assumed to be a part of left ventricular workload itself, it is unclear what this parameter actually represents. The aim of the present study was to elucidate the characteristics of intraventricular energy loss. We enrolled 26 consecutive children with ventricular septal defect (VSD). On echocardiography vector flow mapping, intraventricular energy loss was measured in the apical 3-chamber view. We measured peak energy loss and averaged energy loss in the diastolic and systolic phases, and subsequently compared these parameters with catheterization parameters and serum brain natrium peptide (BNP) level. Diastolic, peak, and systolic energy loss were strongly and positively correlated with right ventricular systolic pressure (r=0.76, 0.68, and 0.56, p<0.0001, = 0.0001, and 0.0029, respectively) and right ventricular end diastolic pressure (r=0.55, 0.49, and 0.49, p=0.0038, 0.0120, and 0.0111, respectively). In addition, diastolic, peak, and systolic energy loss were significantly correlated with BNP (r=0.75, 0.69 and 0.49, p<0.0001, < 0.0001, and=0.0116, respectively). In children with VSD, elevated right ventricular pressure is one of the factors that increase energy loss in the left ventricle. The results of the present study encourage further studies in other study populations to elucidate the characteristics of intraventricular energy loss for its possible clinical application. Copyright © 2017 Elsevier B.V. All rights reserved.

  17. Solutions to defect-related problems in implanted silicon by controlled injection of vacancies by high-energy ion irradiation

    International Nuclear Information System (INIS)

    Roth, E.G.; Holland, O.W.; Duggan, J.L.

    1999-01-01

    Amorphization and a dual implant technique have been used to manipulate residual defects that persist following implantation and post-implant thermal treatments. Residual defects can often be attributed to ion-induced defect excesses. A defect is considered to be excess when it occurs in a localized region at a concentration greater than its complement. Sources of excess defects include spatially separated Frenkel pairs, excess interstitials resulting from the implanted atoms, and sputtering. Preamorphizing prior to dopant implantation has been proposed to eliminate dopant broadening due to ion channeling as well as dopant diffusion during subsequent annealing. However, transient-enhanced diffusion (TED) of implanted boron has been observed in pre-amorphized Si. The defects driving this enhanced boron diffusion are thought to be the extended interstitial-type defects that form below the amorphous-crystalline interface during implantation. A dual implantation process was applied in an attempt to reduce or eliminate this interfacial defect band. High-energy, ion implantation is known to inject a vacancy excess in this region. Vacancies were implanted at a concentration coincident with the excess interstitials below the a-c interface to promote recombination between the two defect species. Preliminary results indicate that a critical fluence, i.e., a sufficient vacancy concentration, will eliminate the interstitial defects. The effect of the reduction or elimination of these interfacial defects upon TED of boron will be discussed. Rutherford backscattering/channeling and cross section transmission electron microscopy analyses were used to characterize the defect structure within the implanted layer. Secondary ion mass spectrometry was used to profile the dopant distributions. copyright 1999 American Institute of Physics

  18. Radiation defect formation in two-barrier structures based on silicon

    International Nuclear Information System (INIS)

    Madatov, R.S.; Abbasov, F.P.; Mustafayev, Yu.M.

    2013-01-01

    It was developed a silicon-based photodetector with high integral sensitivity in low-wave spectrum. It was investigated the effect of gamma radiation on the mechanism of current transport in the structure of Schottky barrier type and in transitions. It is shown that the double-barrier structures can improve the photovoltaic parameters of conventional detectors. For the first time it was obtained and studied the characteristics of two-barrier structures created on the same plane. The advantages over conventional structures are shown. The annealing point is changing the structure of radiation defects and leads to their disappearance

  19. Binding energy and formation heat of UO2

    International Nuclear Information System (INIS)

    Almeida, M.R. de; Veado, J.T.; Siqueira, M.L. de

    The Born-Haber cycle is utilized for the calculation of the heat of formation of UO 2 , on the assumption that the binding energy is predominantly ionic in character. The ionization potentials of U and the repulsion energy are two critical values that influence calculations. Calculations of the ionization potentials with non-relativistic Hartree-Fock-Gaspar-Kohn-Sham approximation are presented [pt

  20. High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

    Science.gov (United States)

    Emery, Antoine A.; Wolverton, Chris

    2017-10-01

    ABO3 perovskites are oxide materials that are used for a variety of applications such as solid oxide fuel cells, piezo-, ferro-electricity and water splitting. Due to their remarkable stability with respect to cation substitution, new compounds for such applications potentially await discovery. In this work, we present an exhaustive dataset of formation energies of 5,329 cubic and distorted perovskites that were calculated using first-principles density functional theory. In addition to formation energies, several additional properties such as oxidation states, band gap, oxygen vacancy formation energy, and thermodynamic stability with respect to all phases in the Open Quantum Materials Database are also made publicly available. This large dataset for this ubiquitous crystal structure type contains 395 perovskites that are predicted to be thermodynamically stable, of which many have not yet been experimentally reported, and therefore represent theoretical predictions. The dataset thus opens avenues for future use, including materials discovery in many research-active areas.

  1. Peculiarities of radiation defect formation and annealing in n-Si due to their interaction with each other and defect clusters

    International Nuclear Information System (INIS)

    Lugakov, P.F.; Lukyanitsa, V.V.

    1984-01-01

    Rearrangement processes proceeding during annealing (T/sub a/ = 50 to 500 0 C) of radiation defects in 60 Co γ-irradiated (T/sub irr/ 0 C) n-Si crystals (rho = 100 to 600 Ωcm) grown by the vacuum float-zone technique are studied. The temperature dependences of the Hall coefficient are measured. The results obtained are interpreted taking into account the interaction during annealing of vacancy-type defects (E-centres, divacancies) with each other and interstitial radiation defects (C/sub i/-C/sub s/ complexes, interstitial carbon C/sub i/). Phosphorus-two vacancies complexes, stable to T/sub a/ >= 500 0 C, are shown to be formed as a result of rearrangements and interaction of E-centres between themselves. The character of interaction of vacancy defects with interstitial ones is found to change significantly in the presence of defect clusters in the bulk of the crystal which are formed under heat treatment (T = 800 0 C, two hours) of the samples preliminary irradiated with fast neutrons (flux PHI/sub n/ = 1x10 14 to 1x10 16 cm -2 ). The peculiarities of radiation defects annealing observed in this case are explained taking into account the influence of defect clusters on the migration processes of mobile defects. Nature of radiation defects being formed at various stages of annealing is discussed. (author)

  2. Structure formation in inhomogeneous Early Dark Energy models

    International Nuclear Information System (INIS)

    Batista, R.C.; Pace, F.

    2013-01-01

    We study the impact of Early Dark Energy fluctuations in the linear and non-linear regimes of structure formation. In these models the energy density of dark energy is non-negligible at high redshifts and the fluctuations in the dark energy component can have the same order of magnitude of dark matter fluctuations. Since two basic approximations usually taken in the standard scenario of quintessence models, that both dark energy density during the matter dominated period and dark energy fluctuations on small scales are negligible, are not valid in such models, we first study approximate analytical solutions for dark matter and dark energy perturbations in the linear regime. This study is helpful to find consistent initial conditions for the system of equations and to analytically understand the effects of Early Dark Energy and its fluctuations, which are also verified numerically. In the linear regime we compute the matter growth and variation of the gravitational potential associated with the Integrated Sachs-Wolf effect, showing that these observables present important modifications due to Early Dark Energy fluctuations, though making them more similar to the ΛCDM model. We also make use of the Spherical Collapse model to study the influence of Early Dark Energy fluctuations in the nonlinear regime of structure formation, especially on δ c parameter, and their contribution to the halo mass, which we show can be of the order of 10%. We finally compute how the number density of halos is modified in comparison to the ΛCDM model and address the problem of how to correct the mass function in order to take into account the contribution of clustered dark energy. We conclude that the inhomogeneous Early Dark Energy models are more similar to the ΛCDM model than its homogeneous counterparts

  3. Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.

    Science.gov (United States)

    Reimers, Jeffrey R; Sajid, A; Kobayashi, Rika; Ford, Michael J

    2018-03-13

    Defect states in 2-D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods for up to 25 excited states of a paradigm system, the V N C B defect in hexagonal boron nitride (h-BN). Studied include: (i) potentially catastrophic effects for computational methods arising from the multireference nature of the closed-shell and open-shell states of the defect, which intrinsically involves broken chemical bonds, (ii) differing results from DFT and time-dependent DFT (TDDFT) calculations, (iii) comparison of cluster models to periodic-slab models of the defect, (iv) the starkly differing effects of nuclear relaxation on the various electronic states that control the widths of photoabsorption and photoemission spectra as broken bonds try to heal, (v) the effect of zero-point energy and entropy on free-energy differences, (vi) defect-localized and conduction/valence-band transition natures, and (vii) strategies needed to ensure that the lowest-energy state of a defect can be computationally identified. Averaged state-energy differences of 0.3 eV are found between CCSD(T) and MRCI energies, with thermal effects on free energies sometimes also being of this order. However, DFT-based methods can perform very poorly. Simple generalized-gradient functionals like PBE fail at the most basic level and should never be applied to defect states. Hybrid functionals like HSE06 work very well for excitations within the triplet manifold of the defect, with an accuracy equivalent to or perhaps exceeding the accuracy of the ab initio methods used. However, HSE06 underestimates triplet-state energies by on average of 0.7 eV compared to closed-shell singlet states, while open-shell singlet states are predicted to be too low in energy by 1.0 eV. This leads to misassignment of the ground state of the V N C B defect. Long

  4. In-situ observation of the energy dependence of defect production in Cu and Ni

    International Nuclear Information System (INIS)

    King, W.E.; Merkel, K.L.; Baily, A.C.; Haga, K.; Meshii, M.

    1983-01-01

    The damage function, the average number of Frenkel pairs created as a function of lattice atom recoil energy, was investigated in Cu and Ni using in-situ electrical-resistivity damage-rate measurements in the high-voltage electron micrscope (HVEM) at T < 10K. Electron and proton irradiations were performed in-situ on the same polycrystalline specimens using the Argonne National Laboratory HVEM-Ion Beam Interface. Both Ni and Cu exhibit a sharp rise in the damage function above the minimum threshold energy (approx. 18 eV for Cu and approx. 20 eV for Ni) as displacements in the low-threshold energy regions of the threshold energy surface become possible. A plateau is observed for both materials (0.54 Frenkel pairs for Cu and 0.46 Frenkel pairs for Ni) indicating that no further directions become productive until much higher recoil energies. These damage functions show strong deviations from simple theoretical models, such as the Modified Kinchin-Pease damage function. The results are discussed in terms of the mechanisms of defect production that govern the single-displacement regime of the damage function and are compared with results from recent molecular-dynamics simulations

  5. Studies of defects in the near-surface region and at interfaces using low energy positron beams

    International Nuclear Information System (INIS)

    Asoka-Kumar, P.

    1995-01-01

    Positron Annihilation Spectroscopy (PAS) is a powerful probe to study open-volume defects in solids. Its success is due to the propensity of positrons to seek out low-density regions of a solid, such as vacancies and voids, and the emissions of gamma rays from their annihilations that carry information about the local electronic environment. The development of low-energy positron beams allows probing of defects to depths of few microns, and can successfully characterize defects in the near-surface and interface regions of several technologically important systems. This review focuses on recent studies conducted on semiconductor-based systems

  6. Studies of defects in the near-surface region and at interfaces using low energy positron beams

    International Nuclear Information System (INIS)

    Asoka-Kumar, P.

    1997-01-01

    Positron annihilation spectroscopy (PAS) is a powerful probe to study open-volume defects in solids. Its success is due to the propensity of positrons to seek out low-density regions of a solid, such as vacancies and voids, and the emissions of gamma rays from their annihilations that carry information about the local electronic environment. The development of low-energy positron beams allows probing of defects to depths of few microns, and can successfully characterize defects in the near-surface and interface regions of several technologically important systems. This review focuses on recent studies conducted on semiconductor-based systems. (author)

  7. Formation of grown-in defects in molecular beam epitaxial Ga(In)NP: Effects of growth conditions and postgrowth treatments

    International Nuclear Information System (INIS)

    Dagnelund, D.; Buyanova, I. A.; Wang, X. J.; Chen, W. M.; Utsumi, A.; Furukawa, Y.; Wakahara, A.; Yonezu, H.

    2008-01-01

    Effects of growth conditions and post-growth treatments, such as presence of N ions, N 2 flow, growth temperature, In alloying, and postgrowth rapid thermal annealing (RTA), on formation of grown-in defects in Ga(In)NP prepared by molecular beam epitaxy are studied in detail by the optically detected magnetic resonance (ODMR) technique. Several common residual defects, such as two Ga-interstitial defects (i.e., Ga i -A and Ga i -B) and two unidentified defects with a g factor around 2 (denoted by S1 and S2), are closely monitored. Bombardment of impinging N ions on grown sample surface is found to facilitate formation of these defects. Higher N 2 flow is shown to have an even more profound effect than a higher number of ions in introducing these defects. Incorporation of a small amount of In (e.g., 5.1%) in GaNP seems to play a minor role in the formation of the defects. In GaInNP with 45% of In; however, the defects were found to be abundant. Effect of RTA on the defects is found to depend on initial configurations of Ga i -related defects formed during the growth. In the alloys where the Ga i -A and Ga i -B defects are absent in the as-grown samples (i.e., GaNP grown at a low temperature of 460 deg. C), the concentrations of the two Ga i defects are found to increase after postgrowth RTA. This indicates that the defects originally introduced in the as-grown alloys have been transformed into the more thermally stable Ga i -A and Ga i -B during RTA. On the other hand, when the Ga i -A and Ga i -B are readily abundant (e.g., at higher growth temperatures (≥500 deg. C), RTA leads to a slight reduction of the Ga i -A and Ga i -B ODMR signals. The S2 defect is also shown to be thermally stable upon the RTA treatment

  8. Point defects and atomic transport in crystals

    International Nuclear Information System (INIS)

    Lidiard, A.B.

    1981-02-01

    There are two principle aspects to the theory of atomic transport in crystals as caused by the action of point defects, namely (1) the calculation of relevant properties of the point defects (energies and other thermodynamic characteristics of the different possible defects, activation energies and other mobility parameters) and (2) the statistical mechanics of assemblies of defects, both equilibrium and non-equilibrium assemblies. In the five lectures given here both these aspects are touched on. The first two lectures are concerned with the calculation of relevant point defect properties, particularly in ionic crystals. The first lecture is more general, the second is concerned particularly with some recent calculations of the free volumes of formation of defects in various ionic solids; these solve a rather long-standing problem in this area. The remaining three lectures are concerned with the kinetic theory of defects mainly in relaxation, drift and diffusion situations

  9. Effect of Dark Energy Perturbation on Cosmic Voids Formation

    Science.gov (United States)

    Endo, Takao; Nishizawa, Atsushi J.; Ichiki, Kiyotomo

    2018-05-01

    In this paper, we present the effects of dark energy perturbation on the formation and abundance of cosmic voids. We consider dark energy to be a fluid with a negative pressure characterised by a constant equation of state w and speed of sound c_s^2. By solving fluid equations for two components, namely, dark matter and dark energy fluids, we quantify the effects of dark energy perturbation on the sizes of top-hat voids. We also explore the effects on the size distribution of voids based on the excursion set theory. We confirm that dark energy perturbation negligibly affects the size evolution of voids; c_s^2=0 varies the size only by 0.1% as compared to the homogeneous dark energy model. We also confirm that dark energy perturbation suppresses the void size when w -1 (Basse et al. 2011). In contrast to the negligible impact on the size, we find that the size distribution function on scales larger than 10 Mpc/h highly depends on dark energy perturbation; compared to the homogeneous dark energy model, the number of large voids of radius 30Mpc is 25% larger for the model with w = -0.9 and c_s^2=0 while they are 20% less abundant for the model with w = -1.3 and c_s^2=0.

  10. Structural defects in metal–organic frameworks (MOFs): Formation, detection and control towards practices of interests

    CSIR Research Space (South Africa)

    Ren, Jianwei

    2017-10-01

    Full Text Available Research on metal–organic framework (MOF) materials has gathered increasing interest starting from the early excitement as porous materials for gas storage down to various novel applications as catalysts, heat energy storage materials, chemical...

  11. Crystal structure representations for machine learning models of formation energies

    Energy Technology Data Exchange (ETDEWEB)

    Faber, Felix [Department of Chemistry, Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, University of Basel Switzerland; Lindmaa, Alexander [Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping Sweden; von Lilienfeld, O. Anatole [Department of Chemistry, Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, University of Basel Switzerland; Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 S. Cass Avenue Lemont Illinois 60439; Armiento, Rickard [Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping Sweden

    2015-04-20

    We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a Coulomb matrix representation of the molecule. We consider three ways to generalize such representations to periodic systems: (i) a matrix where each element is related to the Ewald sum of the electrostatic interaction between two different atoms in the unit cell repeated over the lattice; (ii) an extended Coulomb-like matrix that takes into account a number of neighboring unit cells; and (iii) an ansatz that mimics the periodicity and the basic features of the elements in the Ewald sum matrix using a sine function of the crystal coordinates of the atoms. The representations are compared for a Laplacian kernel with Manhattan norm, trained to reproduce formation energies using a dataset of 3938 crystal structures obtained from the Materials Project. For training sets consisting of 3000 crystals, the generalization error in predicting formation energies of new structures corresponds to (i) 0.49, (ii) 0.64, and (iii) 0.37eV/atom for the respective representations.

  12. Influence of the Aluminium Alloy Type on Defects Formation in Friction Stir Lap Welding of Thin Sheets

    Directory of Open Access Journals (Sweden)

    M. I. Costa

    Full Text Available Abstract The weldability in Friction Stir Lap Welding (FSLW of heat and non-heat treatable aluminium alloys, the AA6082-T6 and the AA5754-H22 aluminium alloys, respectively, are compared. For both alloys, welds were produced in very thin sheets, using the same welding parameters and procedures, and strong differences in welds morphology were found. The strength of the welds was evaluated by performing tensile-shear tests under monotonic and cyclic loading conditions. As-welded and heat-treated samples of the AA6082- T6 were tested. It was found that the heat-treatable alloy is more sensitive to defects formation, in lap welding, than the non-heat-treatable alloy. The presence of defects has a strong influence on the monotonic and fatigue behaviour of the welds. In spite of this, for very high-applied stresses, the heat-treatable alloy welds perform better in fatigue than the non-heat-treatable alloy welds.

  13. Alpha-cardiac myosin heavy chain (MYH6) mutations affecting myofibril formation are associated with congenital heart defects.

    Science.gov (United States)

    Granados-Riveron, Javier T; Ghosh, Tushar K; Pope, Mark; Bu'Lock, Frances; Thornborough, Christopher; Eason, Jacqueline; Kirk, Edwin P; Fatkin, Diane; Feneley, Michael P; Harvey, Richard P; Armour, John A L; David Brook, J

    2010-10-15

    Congenital heart defects (CHD) are collectively the most common form of congenital malformation. Studies of human cases and animal models have revealed that mutations in several genes are responsible for both familial and sporadic forms of CHD. We have previously shown that a mutation in MYH6 can cause an autosomal dominant form of atrial septal defect (ASD), whereas others have identified mutations of the same gene in patients with hypertrophic and dilated cardiomyopathy. In the present study, we report a mutation analysis of MYH6 in patients with a wide spectrum of sporadic CHD. The mutation analysis of MYH6 was performed in DNA samples from 470 cases of isolated CHD using denaturing high-performance liquid chromatography and sequence analysis to detect point mutations and small deletions or insertions, and multiplex amplifiable probe hybridization to detect partial or complete copy number variations. One non-sense mutation, one splicing site mutation and seven non-synonymous coding mutations were identified. Transfection of plasmids encoding mutant and non-mutant green fluorescent protein-MYH6 fusion proteins in mouse myoblasts revealed that the mutations A230P and A1366D significantly disrupt myofibril formation, whereas the H252Q mutation significantly enhances myofibril assembly in comparison with the non-mutant protein. Our data indicate that functional variants of MYH6 are associated with cardiac malformations in addition to ASD and provide a novel potential mechanism. Such phenotypic heterogeneity has been observed in other genes mutated in CHD.

  14. Two mechanisms of crater formation in ultraviolet-pulsed-laser irradiated SiO2 thin films with artificial defects

    International Nuclear Information System (INIS)

    Papernov, S.; Schmid, A.W.

    2005-01-01

    Atomic force microscopy was employed to investigate the morphology of ultraviolet nanosecond-pulsed-laser damage in SiO 2 thin films. Gold nanoparticles, 18.5-nm diameter, embedded in the film were used as calibrated absorbing defects. Damage-crater diameter, depth, and cross-sectional profiles were measured as a function of laser fluence and the lodging depth of gold nanoparticles. The results indicate that, at laser fluences close to the crater-formation threshold and for lodging depths of a few particle diameters, the dominating regime of the material removal is melting and evaporation. The morphology of craters initiated by deep absorbing defects, with a lodging depth larger than ∼10 particle diameters, clearly points to a two-stage material-removal mechanism. The process starts with the material melting within the narrow channel volume and, upon temperature and pressure buildup, film fracture takes place. Crater-diameter variation with lodging depth and laser fluence is compared with theoretical predictions

  15. FORMATION OF BEHAVIOUR RULES OF CHILDREN WITH INTELLECTUAL DEFECTS, BROUGHT UP IN A SUBSIDIARY KINDERGARTEN

    Directory of Open Access Journals (Sweden)

    Stefka CINCEVA

    1997-03-01

    Full Text Available The purpose of the research is to determine the level of skills of right behavior acquired by the children from the subsidiary kindergarten on the background of their clinical characteristics.48 children with light and medium level of mind insufficiency from the subsidiary kindergarten have been studied. The personal records of the children, enclosing their social status, physical development, neuro-psychological development along with the conclusions made by the medico-pedagogic committee and the characteristic made by a pedagogue and a specialist in defects. Individual talks with children have been carried out as well as observations during the different classes and regimen periods.The analyzes of the results show that the children with light as well as with medium mind insufficiency in the kindergarten acquire three important schools in integrating themselves in society, these of subject practical activity, of collective plays and speech communication. The whole rectify-educational work in the subsidiary kindergarten helps the child to pass through these schools in a way, in accordance with its psycho physical peculiarities.

  16. The Drosophila agnostic Locus: Involvement in the Formation of Cognitive Defects in Williams Syndrome.

    Science.gov (United States)

    Nikitina, E A; Medvedeva, A V; Zakharov, G A; Savvateeva-Popova, E V

    2014-04-01

    The molecular basis of the pathological processes that lead to genome disorders is similar both in invertebrates and mammals. Since cognitive impairments in Williams syndrome are caused by LIMK1 hemizygosity, could the spontaneous and mutant variants of the Drosophila limk1 gene serve as a model for studying two diagnostic features from three distinct cognitive defects of the syndrome? These two symptoms are the disturbance of visuospatial orientation and an unusualy strong fixation on the faces of other people during pairwise interaction with a stranger. An experimental approach to the first cognitive manifestation might be an analysis of the locomotor behavior of Drosophila larvae involving visuospatial orientation during the exploration of the surrounding environment. An approach to tackle the second manifestation might be an analysis of the most natural ways of contact between a male and a female during courtship (the first stage of this ritual is the orientation of a male towards a female and following the female with constant fixation on the female's image). The present study of locomotor activity and cognitive repertoire in spontaneous and mutant variants of the Drosophila agnostic locus allows one to bridge alterations in the structure of the limk1 gene and behavior.

  17. Freckle Defect Formation near the Casting Interfaces of Directionally Solidified Superalloys.

    Science.gov (United States)

    Hong, Jianping; Ma, Dexin; Wang, Jun; Wang, Fu; Sun, Baode; Dong, Anping; Li, Fei; Bührig-Polaczek, Andreas

    2016-11-16

    Freckle defects usually appear on the surface of castings and industrial ingots during the directional solidification process and most of them are located near the interface between the shell mold and superalloys. Ceramic cores create more interfaces in the directionally solidified (DS) and single crystal (SX) hollow turbine blades. In order to investigate the location of freckle occurrence in superalloys, superalloy CM247 LC was directionally solidified in an industrial-sized Bridgman furnace. Instead of ceramic cores, Alumina tubes were used inside of the casting specimens. It was found that freckles occur not only on the casting external surfaces, but also appear near the internal interfaces between the ceramic core and superalloys. Meanwhile, the size, initial position, and area of freckle were investigated in various diameters of the specimens. The initial position of the freckle chain reduces when the diameter of the rods increase. Freckle area follows a linear relationship in various diameters and the average freckle fraction is 1.1% of cross sectional area of casting specimens. The flow of liquid metal near the interfaces was stronger than that in the interdendritic region in the mushy zone, and explained why freckle tends to occur on the outer or inner surfaces of castings. This new phenomenon suggests that freckles are more likely to occur on the outer or inner surfaces of the hollow turbine blades.

  18. Freckle Defect Formation near the Casting Interfaces of Directionally Solidified Superalloys

    Directory of Open Access Journals (Sweden)

    Jianping Hong

    2016-11-01

    Full Text Available Freckle defects usually appear on the surface of castings and industrial ingots during the directional solidification process and most of them are located near the interface between the shell mold and superalloys. Ceramic cores create more interfaces in the directionally solidified (DS and single crystal (SX hollow turbine blades. In order to investigate the location of freckle occurrence in superalloys, superalloy CM247 LC was directionally solidified in an industrial-sized Bridgman furnace. Instead of ceramic cores, Alumina tubes were used inside of the casting specimens. It was found that freckles occur not only on the casting external surfaces, but also appear near the internal interfaces between the ceramic core and superalloys. Meanwhile, the size, initial position, and area of freckle were investigated in various diameters of the specimens. The initial position of the freckle chain reduces when the diameter of the rods increase. Freckle area follows a linear relationship in various diameters and the average freckle fraction is 1.1% of cross sectional area of casting specimens. The flow of liquid metal near the interfaces was stronger than that in the interdendritic region in the mushy zone, and explained why freckle tends to occur on the outer or inner surfaces of castings. This new phenomenon suggests that freckles are more likely to occur on the outer or inner surfaces of the hollow turbine blades.

  19. Influence of subcascade formation on displacement damage at high PKA energies

    Energy Technology Data Exchange (ETDEWEB)

    Stoller, R.E. [Oak Ridge National Lab., TN (United States); Greenwood, L.R. [Pacific Northwest National Lab., Richland, WA (United States)

    1997-08-01

    The design of first generation fusion reactors will have to be rely on radiation effects data obtained from experiments conducted in fission reactors. Two issues must be addressed to use this data with confidence. The first is differences in the neutron energy spectrum, and the second is differences in nuclear transmutation rates. Differences in the neutron energy spectra are reflected in the energy spectra of the primary knockon atoms (PKA). The issue of PKA energy effects has been addressed through the use of displacement cascade simulations using the method of molecular dynamics (MD). Although MD simulations can provide a detailed picture of the formation and evolution of displacement cascades, they impose a substantial computational burden. However, recent advances in computing equipment permit the simulation of high energy displacement events involving more than one-million atoms; the results presented here encompass MD cascade simulation energies from near the displacement threshold to as high as 40 keV. Two parameters have been extracted from the MD simulations: the number of point defects that remain after the displacement event is completed and the fraction of the surviving interstitials that are contained in clusters. The MD values have been normalized to the number of atomic displacements calculated with the secondary displacement model by Norgett, Robinson, and Torrens (NRT).

  20. Characterization of point defects in monolayer arsenene

    Science.gov (United States)

    Liang, Xiongyi; Ng, Siu-Pang; Ding, Ning; Wu, Chi-Man Lawrence

    2018-06-01

    Topological defects that are inevitably found in 2D materials can dramatically affect their properties. Using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) method, the structural, thermodynamic, electronic and magnetic properties of six types of typical point defects in arsenene, i.e. the Stone-Wales defect, single and double vacancies and adatoms, were systemically studied. It was found that these defects were all more easily generated in arsenene with lower formation energies than those with graphene and silicene. Stone-Wales defects can be transformed from pristine arsenene by overcoming a barrier of 2.19 eV and single vacancy defects tend to coalesce into double vacancy defects by diffusion. However, a type of adatom defect does not exhibit kinetic stability at room temperature. In addition, SV defects and another type of adatom defect can remarkably affect the electronic and magnetic properties of arsenene, e.g. they can introduce localized states near the Fermi level, as well as a strongly local magnetic moment due to dangling bond and unpaired electron. Furthermore, the simulated scanning tunneling microscopy (STM) and Raman spectroscopy were computed and the types of point defects can be fully characterized by correlating the STM images and Raman spectra to the defective atomistic structures. The results provide significant insights to the effect of defects in arsenene for potential applications, as well as identifications of two helpful tools (STM and Raman spectroscopy) to distinguish the type of defects in arsenene for future experiments.

  1. Irradiation temperature dependence of defect formation of nitrides (A1N and c-BN) during neutron irradiations

    International Nuclear Information System (INIS)

    Atobe, Kozo.; Okada, Moritami; Nakagawa, Masuo

    2000-01-01

    The nitrogen vacancy concentration in the more refractory nitrides (A1N and c-BN) is determined as a function of reactor fluence up to 5.2x10 17 thermal neutrons/cm 2 and a function of the irradiation temperature at 25, 50, 100, 150, 200, 250 K. It is found that there is no remarkable dependence of the defect formation in nitrides on the irradiation temperature. The production of damage in the nitrides is considerably different from that in oxides. From the irradiation experiments using thermal neutron irradiation field, it is suggested in reactor irradiation that the atomic displacements in the nitrides occur predominately from energetic particles of the nuclear reactions with thermal neutrons in addition to the elastic collisions by fast neutron

  2. Energy and orientation dependence of electron-irradiation-induced defects in InP

    International Nuclear Information System (INIS)

    Sibille, A.; Suski, J.; LeRoux, G.

    1984-01-01

    The concentration of several electron-irradiation-induced deep defect levels in InP has been measured by deep-level transient spectroscopy (DLTS) as a function of electron energy. The dominant centers exhibit a threshold at about 100 keV, which clearly points to a primary production event by electron--phosphorus-atom collision. This unambiguous determination allowed a test of the recently proposed orientation dependence technique to find the nature of the sublattice involved in the collision process for III-V compounds. A good quantitative agreement is obtained with a hard-sphere model for secondary collisions if disorientation of the beam in the sample is taken into account. Other traps exhibit higher thresholds which correspond either to indium-atom displacements or to the involvement of secondary collisions in the production event

  3. Is the Bakken Formation the Answer to our Energy Independence?

    Science.gov (United States)

    Waggoner, E. G.; Hall, C.

    2012-12-01

    The Bakken Formation has garnered substantial attention due to an unprecedented surge in US domestic oil production, much of it from shale oil from the Bakken. The sheer size of the formation coupled with technological advances in horizontal drilling and hydraulic fracking have led many, including the former head of BP, to speculate that domestic shale oil will free the US from its dependence upon foreign oil entirely. Shale oil is indeed likely to provide a significant contribution to our domestic energy portfolio, but real problems exist in the form of physical limitations. Our preliminary analysis indicates that the most important fields in the Bakken Formation are depleting rapidly. Mckenzie and Mountrail Counties, the two largest oil producing counties in North Dakota, account for over 50% of North Dakota's total oil production. However, Mountrail County appears to have hit peak production between the months of March and April 2012. The decline is especially apparent in the Mountrail County's two largest producing fields, suggesting that much of production occurs in concentrated areas and many of these fields with high profitability are undergoing rapid production declines. In order to maintain a consistent level of production and offset these growing declines, an increasing number of wells must be drilled throughout the lifetime of a field. Energy Return on Investment (EROI), the ratio of energy outputs over energy inputs, can be utilized to determine the profitability of resource base. Preliminary EROI analysis indicates that newly developed fields in the Bakken are less profitable and yield far less energy than the larger producing predecessors such as those in Mountrail County. Will the smaller fields ultimately compensate for the steep declines witnessed in the larger fields? If current trends continue, ultimate production from the Bakken will be far less than predicted. This poses significant financial implications for the future of shale oil and US

  4. Formation of the priority directions of innovative strategic energy management

    Science.gov (United States)

    Mottaeva, Asiiat; Minnullina, Anna

    2017-10-01

    Article is devoted to the matter of the ensuring long-term potential of dynamic growth of the Russian economy, its sustainable development in which the special role is assigned to the energy industry. Inclusion of the stage of management of the human capital, which becomes one of priority levers in the field of management of the industrial enterprises, into the in structure of strategy of planning subsequently represents one of innovative steps at the heart of power management. In work the algorithm of the development of the key performance indicators of the human capital on the basis of stage-by-stage problem definition of energy saving, search of the centers of responsibility in energy consumption and quality control of the involved productions is offered in the article. The application of the offered innovative algorithm might promote the formation of high culture of energy saving and the decrease in the level of resistance to organizational changes.

  5. Pattern formation on Ge by low energy ion beam erosion

    International Nuclear Information System (INIS)

    Teichmann, Marc; Lorbeer, Jan; Frost, Frank; Rauschenbach, Bernd; Ziberi, Bashkim

    2013-01-01

    Modification of nanoscale surface topography is inherent to low-energy ion beam erosion processes and is one of the most important fields of nanotechnology. In this report a comprehensive study of surface smoothing and self-organized pattern formation on Ge(100) by using different noble gases ion beam erosion is presented. The investigations focus on low ion energies (⩽ 2000 eV) and include the entire range of ion incidence angles. It is found that for ions (Ne, Ar) with masses lower than the mass of the Ge target atoms, no pattern formation occurs and surface smoothing is observed for all angles of ion incidence. In contrast, for erosion with higher mass ions (Kr, Xe), ripple formation starts at incidence angles of about 65° depending on ion energy. At smaller incident angles surface smoothing occurs again. Investigations of the surface dynamics for specific ion incidence angles by changing the ion fluence over two orders of magnitude gives a clear evidence for coarsening and faceting of the surface pattern. Both observations indicate that gradient-dependent sputtering and reflection of primary ions play crucial role in the pattern evolution, just at the lowest accessible fluences. The results are discussed in relation to recently proposed redistributive or stress-induced models for pattern formation. In addition, it is argued that a large angular variation of the sputter yield and reflected primary ions can significantly contribute to pattern formation and evolution as nonlinear and non-local processes as supported by simulation of sputtering and ion reflection. (paper)

  6. Generalized trends in the formation energies of perovskite oxides

    DEFF Research Database (Denmark)

    Zeng, Zhenhua; Calle-Vallejo, Federico; Mogensen, Mogens Bjerg

    2013-01-01

    Generalized trends in the formation energies of several families of perovskite oxides (ABO3) and plausible explanations to their existence are provided in this study through a combination of DFT calculations, solid-state physics analyses and simple physical/chemical descriptors. The studied...... elements at the A site of perovskites comprise rare-earth, alkaline-earth and alkaline metals, whereas 3d and 5d metals were studied at the B site. We also include ReO3-type compounds, which have the same crystal structure of cubic ABO3 perovskites except without A-site elements. From the observations we...... extract the following four conclusions for the perovskites studied in the present paper: for a given cation at the B site, (I) perovskites with cations of identical oxidation state at the A site possess close formation energies; and (II) perovskites with cations of different oxidation states at the A site...

  7. Bayesian inferences of generation and growth of corrosion defects on energy pipelines based on imperfect inspection data

    International Nuclear Information System (INIS)

    Qin, H.; Zhou, W.; Zhang, S.

    2015-01-01

    Stochastic process-based models are developed to characterize the generation and growth of metal-loss corrosion defects on oil and gas steel pipelines. The generation of corrosion defects over time is characterized by the non-homogenous Poisson process, and the growth of depths of individual defects is modeled by the non-homogenous gamma process (NHGP). The defect generation and growth models are formulated in a hierarchical Bayesian framework, whereby the parameters of the models are evaluated from the in-line inspection (ILI) data through the Bayesian updating by accounting for the probability of detection (POD) and measurement errors associated with the ILI data. The Markov Chain Monte Carlo (MCMC) simulation in conjunction with the data augmentation (DA) technique is employed to carry out the Bayesian updating. Numerical examples that involve simulated ILI data are used to illustrate and validate the proposed methodology. - Highlights: • Bayesian updating of growth and generation models of defects on energy pipelines. • Non-homogeneous Poisson process for defect generation. • Non-homogeneous gamma process for defect growth. • Updating based on inspection data with detecting and sizing uncertainties. • MCMC in conjunction with data augmentation technique employed for the updating.

  8. Influence of Solutocapillary Convection on Macrovoid Defect Formation in Polymeric Membranes

    Science.gov (United States)

    Greenberg, Alan R.; Krantz, William B.; Todd, Paul

    2003-01-01

    The focus of this research project involved the dry-cast process for polymeric membrane formation, whereby evaporation of solvent from an initially homogeneous polymer/solvent/ nonsolvent solution results in phase separation and the formation of polymer-rich and polymer-lean phases. Under certain conditions the polymer-lean phase gives rise to very large and usually undesirable, tear-drop-shaped pores (size approx. 10 - 50 microns) termed macrovoids (MVs). Although in many cases the presence of MV pores has deleterious effects on membrane performance, there are a number of innovative applications where the presence of such pores is highly desirable. Although researchers have proposed a variety of mechanisms for MV formation over the past three decades, two main hypotheses are currently favored: one asserts that MV growth can be attributed solely to diffusion (the diffusive growth hypothesis), whereas the other states that solutocapillary convection (the SC hypothesis) at the MV interface contributes to growth. The overall goal of this research was to obtain a more comprehensive understanding of the fundamental mechanism of MV growth. This research incorporates a coupled modeling and experimental approach to test a solutocapillary convection hypothesis for the growth of macrovoid pores in polymeric membranes. Specifically, we utilized a modification of the first principles model developed by two of the PIs (ARG and WBK) for dry-cast CA membranes. For the experimental component, two separate and mutually complementary approaches were used to study MV growth. In the first, membranes cast in a zero-g environment aboard the NASA KC-135 aircraft were compared with those cast on the ground to assess the effect of the buoyancy force on membrane morphology and MV size and shape. In the second approach, videomicroscopy flow visualization (VMFV) was utilized to observe MV formation and growth in real time and to assess the effect of surface tension on the MV growth dynamics

  9. Wireless network interface energy consumption implications of popular streaming formats

    Science.gov (United States)

    Chandra, Surendar

    2001-12-01

    With the proliferation of mobile streaming multimedia, available battery capacity constrains the end-user experience. Since streaming applications tend to be long running, wireless network interface card's (WNIC) energy consumption is particularly an acute problem. In this work, we explore the WNIC energy consumption implications of popular multimedia streaming formats from Microsoft (Windows media), Real (Real media) and Apple (Quick Time). We investigate the energy consumption under varying stream bandwidth and network loss rates. We also explore history-based client-side strategies to reduce the energy consumed by transitioning the WNICs to a lower power consuming sleep state. We show that Microsoft media tends to transmit packets at regular intervals; streams optimized for 28.8 Kbps can save over 80% in energy consumption with 2% data loss. A high bandwidth stream (768 Kbps) can still save 57% in energy consumption with less than 0.3% data loss. For high bandwidth streams, Microsoft media exploits network-level packet fragmentation, which can lead to excessive packet loss (and wasted energy) in a lossy network. Real stream packets tend to be sent closer to each other, especially at higher bandwidths. Quicktime packets sometimes arrive in quick succession; most likely an application level fragmentation mechanism. Such packets are harder to predict at the network level without understanding the packet semantics.

  10. Energy position of bistable defect (CiCs)0 in 'B' configuration in a forbidden zone of n-Si

    International Nuclear Information System (INIS)

    Dolgolenko, A.P.; Litovchenko, P.G.; Varentsov, M.D.

    2003-01-01

    Float-zone and phosphorus-doped n-Si samples after irradiation by fast-pile neutrons and subsequent annealing at room temperature were investigated. The calculation of effective concentration of carriers after irradiation was carried out in the framework of Gossick's model taking into account the recharges of defects both in conducting matrix of n-Si and in the space-charge region of defect clusters. The distribution function of electrons on the acceptor level of bistable defect (C i C s ) 0 when the concentration of this defect is the function of the Fermi level in conducting matrix of n-Si is determined. The concentration of bistable interstitial-carbon-substitutional-carbon pair and its energy level at (E c - 0,123 eV) in forbidden band of silicon were calculated. On the observable level of stable configuration C i C s (A - )-defects at (E c - 0,147 eV) the theoretical change of carriers concentration in the conduction band simulated by the recharges (C i C s ) 0 was imposed. The concentration of these (C i C s ) 0 -defects has been changed in the process of their recharges. It is shown that in n-Si with high carbon and oxygen concentration after affiliating of oxygen atoms to bistable defect (C i C s ) 0 in a forbidden band of n-Si the stable defects not only in 'A' but also in 'B' configurations are formed with energy levels at (E c - 0,13 eV) and (E c - 0,09 eV)

  11. Deep levels induced by low energy B+ implantation into Ge-preamorphised silicon in correlation with end of range formation

    International Nuclear Information System (INIS)

    Benzohra, Mohamed; Olivie, Francois; Idrissi-Benzohra, Malika; Ketata, Kaouther; Ketata, Mohamed

    2002-01-01

    It is well established that low energy B + ion implantation into Ge- (or Si) implantation pre-amorphised silicon allows ultra-shallow p + n junctions formation. However, this process is known to generate defects such as dislocation loops, vacancies and interstitials which can act as vehicles to different mechanisms inducing electrically active levels into the silicon bulk. The junctions studied have been obtained using 3 keV/10 15 cm -2 B + implantation into Ge-implantation pre-amorphised substrates and into a reference crystalline substrate. Accurate measurements using deep level transient spectroscopy (DLTS) and isothermal transient capacitance ΔC(t,T) were performed to characterise these levels. Such knowledge is crucial to improve the device characteristics. In order to sweep the silicon band gap, various experimental conditions were considered. The analysis of DLTS spectra have first showed three deep levels associated to secondary induced defects. Their concentration profiles were derived from isothermal transient capacitance at depths up to 3.5 μm into the silicon bulk and allowed us to detect a new deep level. The evolution of such defect distribution in correlation with the technological steps is discussed. The end of range (EOR) defect influence on electrical activity of secondary induced defects in ultra-shallow p + n diodes is clearly demonstrated

  12. Defective thrombus formation in mice lacking endogenous factor VII activating protease (FSAP).

    Science.gov (United States)

    Subramaniam, Saravanan; Thielmann, Ina; Morowski, Martina; Pragst, Ingo; Sandset, Per Morten; Nieswandt, Bernhard; Etscheid, Michael; Kanse, Sandip M

    2015-04-01

    Factor VII (FVII) activating protease (FSAP) is a circulating protease with a putative function in blood coagulation and fibrinolysis. Genetic epidemiological studies have implied a role for FSAP in carotid stenosis, stroke and thrombosis. To date, no in vivo evidence is available to support these claims. We have, for the first time, used FSAP-/- mice to define its role in thrombosis and haemostasis in vivo and to characterise the molecular mechanisms involved. FeCl3-induced arterial thrombosis in carotid and mesenteric artery revealed that the occlusion time was significantly increased in FSAP-/- mice (pendogenous FSAP impaired the formation of stable, occlusive thrombi in mice. The underlying in vivo effect of FSAP is more likely to be related to the modulation of TFPI rather than FVIIa.

  13. Optimization of sources for focusing wave energy in targeted formations

    KAUST Repository

    Jeong, C

    2010-06-08

    We discuss a numerical approach for identifying the surface excitation that is necessary to maximize the response of a targeted subsurface formation. The motivation stems from observations in the aftermath of earthquakes, and from limited field experiments, whereby increased oil production rates were recorded and were solely attributable to the induced reservoir shaking. The observations suggest that focusing wave energy to the reservoir could serve as an effective low-cost enhanced oil recovery method. In this paper, we report on a general method that allows the determination of the source excitation, when provided with a desired maximization outcome at the targeted formation. We discuss, for example, how to construct the excitation that will maximize the kinetic energy in the target zone, while keeping silent the neighbouring zones. To this end, we cast the problem as an inverse-source problem, and use a partial-differential- equation-constrained optimization approach to arrive at an optimized source signal. We seek to satisfy stationarity of an augmented functional, which formally leads to a triplet of state, adjoint and control problems. We use finite elements to resolve the state and adjoint problems, and an iterative scheme to satisfy the control problem to converge to the sought source signal. We report on one-dimensional numerical experiments in the time domain involving a layered medium of semi-infinite extent. The numerical results show that the targeted formation\\'s kinetic energy resulting from an optimized wave source could be several times greater than the one resulting from a blind source choice, and could overcome the mobility threshold of entrapped reservoir oil. © 2010 Nanjing Geophysical Research Institute.

  14. Defective pairing and synaptonemal complex formation in a Sordaria mutant (spo44) with a translocated segment of the nucleolar organizer.

    Science.gov (United States)

    Zickler, D; de Lares, L; Moreau, P J; Leblon, G

    1985-01-01

    The recessive meiotic mutant spo44 of Sordaria macrospora, with 90% ascospore abortion, exhibits striking effects on recombination (67% decrease), irregular segregation of the almost unpaired homologues, and a decrease in chiasma frequency in the few cases where bivalents are formed. Three-dimensional reconstructions of ten prophase nuclei indicate that pairing, as judged by the absence of fully formed synaptonemal complexes (SC), is not achieved although lateral elements (LE) assemble. The pairing failure is attributable to defects in the alignment of homologous chromosomes. The leptotene alignment seen in the wild type before SC formation was not observed in the spo44 nuclei. Dense material, considered to be precursor of SC central elements, was found scattered among the LE in two nuclei. The behaviour of spo44 substantiates the hypothesis that chromosome matching and SC formation are separable events. - The total length of the LE in the mutant is the same as in the wild type, but due to variable numbers and length of the individual LE, homologues cannot be lined up. Light microscopic observations indicate that the irregular length and number of LE is due to extensive chromosome breakage. The wild-type function corresponding to spo44 is required for both LE integrity and chromosome matching. Reconstructions of heterozygous nuclei reveal the presence of a supernumerary nucleolar organizer in one arm of chromosome 7. It is suggested that rDNA has been inserted into a gene whose function is involved in pairing or into a controlling sequence that interacts with the pairing process.

  15. Effect of Processing Parameters on Plastic Flow and Defect Formation in Friction-Stir-Welded Aluminum Alloy

    Science.gov (United States)

    Zeng, X. H.; Xue, P.; Wang, D.; Ni, D. R.; Xiao, B. L.; Ma, Z. Y.

    2018-04-01

    The effect of processing parameters on material flow and defect formation during friction stir welding (FSW) was investigated on 6.0-mm-thick 2014Al-T6 rolled plates with an artificially thickened oxide layer on the butt surface as the marker material. It was found that the "S" line in the stir zone (SZ) rotated with the pin and stayed on the retreating side (RS) and advancing side (AS) at low and high heat inputs, respectively. When the tool rotation rate was extremely low, the oxide layer under the pin moved to the RS first and then to the AS perpendicular to the welding direction, rather than rotating with the pin. The material flow was driven by the shear stresses produced by the forces at the pin-workpiece interface. With increases of the rotation rate, the depth of the shoulder-affected zone (SAZ) first decreased and then increased due to the decreasing shoulder friction force and increasing heat input. Insufficient material flow appeared in the whole of the SZ at low rotation rates and in the bottom of the SZ at high rotation rates, resulting in the formation of the "S" line. The extremely inadequate material flow is the reason for the lack of penetration and the kissing bonds in the bottom of the SZ at extremely low and low rotation rates, respectively.

  16. Influence of stacking fault energies on the size distribution and character of defect clusters formed by collision cascades in face-centered cubic metals

    Directory of Open Access Journals (Sweden)

    Y. Yang

    2016-12-01

    Full Text Available Molecular dynamics simulations are performed to evaluate the influence of the stacking fault energy (SFE as a single variable parameter on defect formation by collision cascades in face-centered cubic metals. The simulations are performed for energies of a primary knock-on atom (EPKA up to 50keV at 100K by using six sets of the recently developed embedded atom method–type potentials. Neither the number of residual defects nor their clustering behavior is found to be affected by the SFE, except for the mean size of the vacancy clusters at EPKA=50keV. The mean size increases as the SFE decreases because of the enhanced formation of large vacancy clusters, which prefer to have stacking faults inside them. On the other hand, the ratio of glissile self-interstitial atom (SIA clusters decreases as the SFE increases. At higher SFEs, both the number of Frank loops and number of perfect loops tend to decrease; instead, three-dimensional irregular clusters with higher densities appear, most of which are sessile. The effect of SFE on the number of Frank loops becomes apparent only at a high EPKA of 50keV, where comparably large SIA clusters can be formed with a higher density.

  17. Prediction of point-defect migration energy barriers in alloys using artificial intelligence for atomistic kinetic Monte Carlo applications

    Energy Technology Data Exchange (ETDEWEB)

    Castin, N. [Structural Materials Group, Nuclear Materials Science Institute, Studiecentrum voor Kerneenergie Centre d' etude de l' energie nucleaire (SCK CEN), Boeretang 200, B-2400 Mol (Belgium); Universite Libre de Bruxelles (ULB), Physique des Solides Irradies et Nanostructures (PSIN), CP234 Boulevard du triomphe, Brussels (Belgium); Malerba, L. [Structural Materials Group, Nuclear Materials Science Institute, Studiecentrum voor Kerneenergie Centre d' etude de l' energie nucleaire (SCK CEN), Boeretang 200, B-2400 Mol (Belgium)], E-mail: lmalerba@sckcen.be

    2009-09-15

    We significantly improved a previously proposed method to take into account chemical and also relaxation effects on point-defect migration energy barriers, as predicted by an interatomic potential, in a rigid lattice atomistic kinetic Monte Carlo simulation. Examples of energy barriers are rigorously calculated, including chemical and relaxation effects, as functions of the local atomic configuration, using a nudged elastic bands technique. These examples are then used to train an artificial neural network that provides the barriers on-demand during the simulation for each configuration encountered by the migrating defect. Thanks to a newly developed training method, the configuration can include a large number of neighbour shells, thereby properly including also strain effects. Satisfactory results have been obtained when the configuration includes different chemical species only. The problems encountered in the extension of the method to configurations including any number of point-defects are stated and solutions to tackle them are sketched.

  18. Metformin improves defective hematopoiesis and delays tumor formation in Fanconi anemia mice.

    Science.gov (United States)

    Zhang, Qing-Shuo; Tang, Weiliang; Deater, Matthew; Phan, Ngoc; Marcogliese, Andrea N; Li, Hui; Al-Dhalimy, Muhsen; Major, Angela; Olson, Susan; Monnat, Raymond J; Grompe, Markus

    2016-12-15

    Fanconi anemia (FA) is an inherited bone marrow failure disorder associated with a high incidence of leukemia and solid tumors. Bone marrow transplantation is currently the only curative therapy for the hematopoietic complications of this disorder. However, long-term morbidity and mortality remain very high, and new therapeutics are badly needed. Here we show that the widely used diabetes drug metformin improves hematopoiesis and delays tumor formation in Fancd2 -/- mice. Metformin is the first compound reported to improve both of these FA phenotypes. Importantly, the beneficial effects are specific to FA mice and are not seen in the wild-type controls. In this preclinical model of FA, metformin outperformed the current standard of care, oxymetholone, by improving peripheral blood counts in Fancd2 -/- mice significantly faster. Metformin increased the size of the hematopoietic stem cell compartment and enhanced quiescence in hematopoietic stem and progenitor cells. In tumor-prone Fancd2 -/- Trp53 +/- mice, metformin delayed the onset of tumors and significantly extended the tumor-free survival time. In addition, we found that metformin and the structurally related compound aminoguanidine reduced DNA damage and ameliorated spontaneous chromosome breakage and radials in human FA patient-derived cells. Our results also indicate that aldehyde detoxification might be one of the mechanisms by which metformin reduces DNA damage in FA cells. © 2016 by The American Society of Hematology.

  19. Hair follicle defects and squamous cell carcinoma formation in Smad4 conditional knockout mouse skin.

    Science.gov (United States)

    Qiao, W; Li, A G; Owens, P; Xu, X; Wang, X-J; Deng, C-X

    2006-01-12

    Smad4 is the common mediator for TGFbeta signals, which play important functions in many biological processes. To study the role of Smad4 in skin development and epidermal tumorigenesis, we disrupted this gene in skin using the Cre-loxP approach. We showed that absence of Smad4 blocked hair follicle differentiation and cycling, leading to a progressive hair loss of mutant (MT) mice. MT hair follicles exhibited diminished expression of Lef1, and increased proliferative cells in the outer root sheath. Additionally, the skin of MT mice exhibited increased proliferation of basal keratinocytes and epidermal hyperplasia. Furthermore, we provide evidence that the absence of Smad4 resulted in a block of both TGFbeta and bone morphogenetic protein (BMP) signaling pathways, including p21, a well-known cyclin-dependent kinase inhibitor. Consequently, all MT mice developed spontaneous malignant skin tumors from 3 months to 13 months of age. The majority of tumors are malignant squamous cell carcinomas. A most notable finding is that tumorigenesis is accompanied by inactivation of phosphatase and tensin homolog deleted on chromosome 10 (Pten), activation of AKT, fast proliferation and nuclear accumulation of cyclin D1. These observations revealed the essential functions of Smad4-mediated signals in repressing skin tumor formation through the TGFbeta/BMP pathway, which interacts with the Pten signaling pathway.

  20. Femtosecond laser patterning, synthesis, defect formation, and structural modification of atomic layered materials

    International Nuclear Information System (INIS)

    Yoo, Jae-Hyuck; Kim, Eunpa; Hwang, David J.

    2016-01-01

    This article summarizes recent research on laser-based processing of twodimensional (2D) atomic layered materials, including graphene and transition metal dichalcogenides (TMDCs). Ultrafast lasers offer unique processing routes that take advantage of distinct interaction mechanisms with 2D materials to enable extremely localized energy deposition. Experiments have shown that ablative direct patterning of graphene by ultrafast lasers can achieve resolutions of tens of nanometers, as well as single-step pattern transfer. Ultrafast lasers also induce non-thermal excitation mechanisms that are useful for the thinning of TMDCs to tune the 2D material bandgap. Laser-assisted site-specific doping was recently demonstrated where ultrafast laser radiation under ambient air environment could be used for the direct writing of high-quality graphene patterns on insulating substrates. This article concludes with an outlook towards developing further advanced laser processing with scalability, in situ monitoring strategies and potential applications.

  1. Altered left ventricular vortex ring formation by 4-dimensional flow magnetic resonance imaging after repair of atrioventricular septal defects.

    Science.gov (United States)

    Calkoen, Emmeline E; Elbaz, Mohammed S M; Westenberg, Jos J M; Kroft, Lucia J M; Hazekamp, Mark G; Roest, Arno A W; van der Geest, Rob J

    2015-11-01

    During normal left ventricular (LV) filling, a vortex ring structure is formed distal to the left atrioventricular valve (LAVV). Vortex structures contribute to efficient flow organization. We aimed to investigate whether LAVV abnormality in patients with a corrected atrioventricular septal defect (AVSD) has an impact on vortex ring formation. Whole-heart 4D flow MRI was performed in 32 patients (age: 26 ± 12 years), and 30 healthy subjects (age: 25 ± 14 years). Vortex ring cores were detected at peak early (E-peak) and peak late filling (A-peak). When present, the 3-dimensional position and orientation of the vortex ring was defined, and the circularity index was calculated. Through-plane flow over the LAVV, and the vortex formation time (VFT), were quantified to analyze the relationship of vortex flow with the inflow jet. Absence of a vortex ring during E-peak (healthy subjects 0%, vs patients 19%; P = .015), and A-peak (healthy subjects 10% vs patients 44%; P = .008) was more frequent in patients. In 4 patients, this was accompanied by a high VFT (5.1-7.8 vs 2.4 ± 0.6 in healthy subjects), and in another 2 patients with abnormal valve anatomy. In patients compared with controls, the vortex cores had a more-anterior and apical position, closer to the ventricular wall, with a more-elliptical shape and oblique orientation. The shape of the vortex core closely resembled the valve shape, and its orientation was related to the LV inflow direction. This study quantitatively shows the influence of abnormal LAVV and LV inflow on 3D vortex ring formation during LV inflow in patients with corrected AVSD, compared with healthy subjects. Copyright © 2015. Published by Elsevier Inc.

  2. Bacillus calmette-guerin infection in NADPH oxidase deficiency: defective mycobacterial sequestration and granuloma formation.

    Directory of Open Access Journals (Sweden)

    Christine Deffert

    2014-09-01

    production and impaired granuloma formation.

  3. Effect of platelet-derived growth factor-BB on bone formation in calvarial defects: an experimental study in rabbits

    DEFF Research Database (Denmark)

    Vikjaer, D; Blom, S; Hjørting-Hansen, E

    1997-01-01

    The effect of recombinant human platelet-derived growth factor-BB (rhPDGF-BB) on bone healing was examined in calvarial defects in rabbits. Bicortical circular (critical size) defects were prepared in the calvarial bone of 16 rabbits. The defects were closed on the dural side and covered externally...

  4. Study on the intrinsic defects in tin oxide with first-principles method

    Science.gov (United States)

    Sun, Yu; Liu, Tingyu; Chang, Qiuxiang; Ma, Changmin

    2018-04-01

    First-principles and thermodynamic methods are used to study the contribution of vibrational entropy to defect formation energy and the stability of the intrinsic point defects in SnO2 crystal. According to thermodynamic calculation results, the contribution of vibrational entropy to defect formation energy is significant and should not be neglected, especially at high temperatures. The calculated results indicate that the oxygen vacancy is the major point defect in undoped SnO2 crystal, which has a higher concentration than that of the other point defect. The property of negative-U is put forward in SnO2 crystal. In order to determine the most stable defects much clearer under different conditions, the most stable intrinsic defect as a function of Fermi level, oxygen partial pressure and temperature are described in the three-dimensional defect formation enthalpy diagrams. The diagram visually provides the most stable point defects under different conditions.

  5. Band gap and defect states of MgO thin films investigated using reflection electron energy loss spectroscopy

    Directory of Open Access Journals (Sweden)

    Sung Heo

    2015-07-01

    Full Text Available The band gap and defect states of MgO thin films were investigated by using reflection electron energy loss spectroscopy (REELS and high-energy resolution REELS (HR-REELS. HR-REELS with a primary electron energy of 0.3 keV revealed that the surface F center (FS energy was located at approximately 4.2 eV above the valence band maximum (VBM and the surface band gap width (EgS was approximately 6.3 eV. The bulk F center (FB energy was located approximately 4.9 eV above the VBM and the bulk band gap width was about 7.8 eV, when measured by REELS with 3 keV primary electrons. From a first-principles calculation, we confirmed that the 4.2 eV and 4.9 eV peaks were FS and FB, induced by oxygen vacancies. We also experimentally demonstrated that the HR-REELS peak height increases with increasing number of oxygen vacancies. Finally, we calculated the secondary electron emission yields (γ for various noble gases. He and Ne were not influenced by the defect states owing to their higher ionization energies, but Ar, Kr, and Xe exhibited a stronger dependence on the defect states owing to their small ionization energies.

  6. Effects of alloy composition and Si-doping on vacancy defect formation in (InxGa1-x)2O3 thin films

    Science.gov (United States)

    Prozheeva, V.; Hölldobler, R.; von Wenckstern, H.; Grundmann, M.; Tuomisto, F.

    2018-03-01

    Various nominally undoped and Si-doped (InxGa1-x)2O3 thin films were grown by pulsed laser deposition in a continuous composition spread mode on c-plane α-sapphire and (100)-oriented MgO substrates. Positron annihilation spectroscopy in the Doppler broadening mode was used as the primary characterisation technique in order to investigate the effect of alloy composition and dopant atoms on the formation of vacancy-type defects. In the undoped samples, we observe a Ga2O3-like trend for low indium concentrations changing to In2O3-like behaviour along with the increase in the indium fraction. Increasing indium concentration is found to suppress defect formation in the undoped samples at [In] > 70 at. %. Si doping leads to positron saturation trapping in VIn-like defects, suggesting a vacancy concentration of at least mid-1018 cm-3 independent of the indium content.

  7. Investigation of radiation defects in InSb formed by charged high energy nuclear particles

    International Nuclear Information System (INIS)

    Vikhlij, G.A.; Karpenko, A.Ya.; Litovchenko, P.G.; Tarabrova, L.I.; Groza, A.A.

    1990-01-01

    A possibility of creation of high concentrations of radiation defects in the bulk of InSb samples by 47 MeV protons and 80 MeV alpha particles is considered. Dose dependences of electroconductivity, optical absorption spectra as well as temperature and field relations of galvanomagnetic properties of samples with defects are investigated. Annealing stages and electrical properties of defects annealed at these stages are determined. 17 refs.; 7 figs

  8. Optimization of sources for focusing wave energy in targeted formations

    International Nuclear Information System (INIS)

    Jeong, C; Kallivokas, L F; Huh, C; Lake, L W

    2010-01-01

    We discuss a numerical approach for identifying the surface excitation that is necessary to maximize the response of a targeted subsurface formation. The motivation stems from observations in the aftermath of earthquakes, and from limited field experiments, whereby increased oil production rates were recorded and were solely attributable to the induced reservoir shaking. The observations suggest that focusing wave energy to the reservoir could serve as an effective low-cost enhanced oil recovery method. In this paper, we report on a general method that allows the determination of the source excitation, when provided with a desired maximization outcome at the targeted formation. We discuss, for example, how to construct the excitation that will maximize the kinetic energy in the target zone, while keeping silent the neighbouring zones. To this end, we cast the problem as an inverse-source problem, and use a partial-differential-equation-constrained optimization approach to arrive at an optimized source signal. We seek to satisfy stationarity of an augmented functional, which formally leads to a triplet of state, adjoint and control problems. We use finite elements to resolve the state and adjoint problems, and an iterative scheme to satisfy the control problem to converge to the sought source signal. We report on one-dimensional numerical experiments in the time domain involving a layered medium of semi-infinite extent. The numerical results show that the targeted formation's kinetic energy resulting from an optimized wave source could be several times greater than the one resulting from a blind source choice, and could overcome the mobility threshold of entrapped reservoir oil

  9. Understanding the Effects of Defect Modification on the Structure and Properties of Fluorinated Polymers and Implications for Capacitive Energy Storage Technologies

    Science.gov (United States)

    Gadinski, Matthew R.

    that only the size of the third bulky monomer (CTFE in this case) determines whether a single hysteresis (SHL) or double hysteresis loop (DHL) will develop. This chapter shows that for a single composition of the terpolymer normal ferroelectric, SHL, and DHL behavior can be tuned through processing of the film. This was rationalized as films give long times to crystallize developed large ferroelectric domains within a paraelectric matrix resulting in the DHL behavior due to reversible switching of these domains. While if these films were stretched below the Tc SHL behavior was observed as this had the effect of dispersing these domains within the crystal. Chapter 5 changes focus to high temperature performance of polymer capacitors. The primary strategy to enable high temperature polymer capacitors has been the utilization of high Tg polymers because of their thermal stability. While these polymers have demonstrated stable dielectric properties at low field and high breakdown strengths at elevated temperatures, the high field loss limits their use at even mildly elevated temperature well below T g. Additionally, these polymers are expensive, brittle, and difficult to process, essentially defeating some of the primary reasons for utilizing a polymer in the first place. This chapter examines a commercially available, extrudable, high temperature fluoropolymer, known as polychlorotrifluoroethylene (PCTFE). The same defect monomer discussed with PVDF above. While this polymer showed comparable performance to BOPP at room temperature, it showed equally susceptible to high field loss at elevated temperature. However, the chlorine of the monomers allow for crosslinking of this polymer by commercially used peroxide/co-agent chemistry. Crosslinking lead to a substantial improvement of the crosslinked film over the pristine polymer, and superior energy density to the commercial high Tg polymers up to 150 °C. The reason for the improvement was found to be the formation of

  10. DETERMINATION OF POSSIBLE REASONS OF DEFECT FORMATION «MICROPITTING» IN HARD-ALLOY WIRE DRAWING INSTRUMENT IN WIRE DRAWING PROCESS

    Directory of Open Access Journals (Sweden)

    T. P. Kurenkova

    2011-01-01

    Full Text Available It is determined that during operation a hard wear along with uniform attrition occurs in working canal of die because of welding of metal particles to the material of die, what results in formation of separate microholes, their enlargement and further defect creation of type “micropitting of hard alloy”.

  11. Intrinsic Defects and H Doping in WO3

    KAUST Repository

    Zhu, Jiajie

    2017-01-18

    WO3 is widely used as industrial catalyst. Intrinsic and/or extrinsic defects can tune the electronic properties and extend applications to gas sensors and optoelectonics. However, H doping is a challenge to WO3, the relevant mechanisms being hardly understood. In this context, we investigate intrinsic defects and H doping by density functional theory and experiments. Formation energies are calculated to determine the lowest energy defect states. O vacancies turn out to be stable in O-poor environment, in agreement with X-ray photoelectron spectroscopy, and O-H bond formation of H interstitial defects is predicted and confirmed by Fourier transform infrared spectroscopy.

  12. High Defect Tolerance in Lead Halide Perovskite CsPbBr3.

    Science.gov (United States)

    Kang, Jun; Wang, Lin-Wang

    2017-01-19

    The formation energies and charge-transition levels of intrinsic point defects in lead halide perovskite CsPbBr 3 are studied from first-principles calculations. It is shown that the formation energy of dominant defect under Br-rich growth condition is much lower than that under moderate or Br-poor conditions. Thus avoiding the Br-rich condition can help to reduce the defect concentration. Interestingly, CsPbBr 3 is found to be highly defect-tolerant in terms of its electronic structure. Most of the intrinsic defects induce shallow transition levels. Only a few defects with high formation energies can create deep transition levels. Therefore, CsPbBr 3 can maintain its good electronic quality despite the presence of defects. Such defect tolerance feature can be attributed to the lacking of bonding-antibonding interaction between the conduction bands and valence bands.

  13. Effect of stacking fault energy on the neutron radiation induced defect accumulation in stainless steels

    International Nuclear Information System (INIS)

    Li Xiaoqiang; Al Mazouzi Abderrahim

    2009-01-01

    Current knowledge highlights the radiation induced segregation (RIS) and the radiation hardening as the two main effects on irradiation assisted stress corrosion cracking (IASCC). Stacking fault energy is considered as a key parameter of materials, which can influence IASCC of stainless steels in nuclear light water reactor (LWR), because it plays an important role in every process of plastic deformation, work hardening and creep behaviour. The study of the impact of SFE variations on the plastic deformation and SCC behaviour of irradiated and unirradiated austenitic steels will contribute to the understanding of IASCC mechanism. The objectives of this work, as a task within the FP6-European Project PERFECT, are to investigate the influence of the SFE on IASCC susceptibility of stainless steels, to correlation n-irradiation induced defect production, accumulation and mechanical deformation behaviour with SFE by using the state of the art experimental tools such as transmission electron microscope (TEM), positron annihilation spectroscopy (PAS), slow strain rate tests (SSRT) in simulated LWR conditions

  14. Probability of burn-through of defective 13 kA splices at increased energy levels

    CERN Document Server

    Verweij, A

    2011-01-01

    In many 13 kA splices in the machine there is a lack of bonding between the superconducting cable and the stabilising copper along with a bad contact between the bus stabiliser and the splice stabiliser. In case of a quench of such a defective splice, the current cannot bypass the cable through the copper, hence leading to excessive local heating of the cable. This may result in a thermal runaway and burn-through of the cable in a time smaller than the time constant of the circuit. Since it is not possible to protect against this fast thermal run-away, one has to limit the current to a level that is small enough so that a burn-through cannot occur. Prompt quenching of the joint, and quenching due to heat propagation through the bus and through the helium are considered. Probabilities for joint burn-through are given for the RB circuit for beam energies of 3.5, 4 and 4.5 TeV, and a decay time constant of the RB circuit of 50 and 68 s.

  15. Assessment of structures and stabilities of defect clusters and surface energies predicted by nine interatomic potentials for UO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Taller, Stephen A. [School of Nuclear Engineering, Purdue University, West Lafayette, IN 47907 (United States); Bai, Xian-Ming, E-mail: xianming.bai@inl.gov [Fuels Modeling and Simulation Department, Idaho National Laboratory, Idaho Falls, ID 83415 (United States)

    2013-11-15

    The irradiation in nuclear reactors creates many point defects and defect clusters in uranium dioxide (UO{sub 2}) and their evolution severely degrades the thermal and mechanical properties of the nuclear fuels. Previously many empirical interatomic potentials have been developed for modeling defect production and evolution in UO{sub 2}. However, the properties of defect clusters and extended defects are usually not fitted into these potentials. In this work nine interatomic potentials for UO{sub 2} are examined by using molecular statics and molecular dynamics to assess their applicability in predicting the properties of various types of defect clusters in UO{sub 2}. The binding energies and structures for these defect clusters have been evaluated for each potential. In addition, the surface energies of voids of different radii and (1 1 0) flat surfaces predicted by these potentials are also evaluated. It is found that both good agreement and significant discrepancies exist for these potentials in predicting these properties. For oxygen interstitial clusters, these potentials predict significantly different defect cluster structures and stabilities; For defect clusters consisting of both uranium and oxygen defects, the prediction is in better agreement; The surface energies predicted by these potentials have significant discrepancies, and some of them are much higher than the experimentally measured values. The results from this work can provide insight on interpreting the outcome of atomistic modeling of defect production using these potentials and may provide guidelines for choosing appropriate potential models to study problems of interest in UO{sub 2}.

  16. Variations in first principles calculated defect energies in GaAs and ...

    Indian Academy of Sciences (India)

    Keywords. Ab initio calculations; semi-insulating GaAs; point defects. ... We are focusing on gallium arsenide. .... gallium vacancy in S & L, P et al and N & Z will exist in triple ... gallium antisite defect that include relaxation, a negative. U-effect is ...

  17. From quantum chemical formation free energies to evaporation rates

    Directory of Open Access Journals (Sweden)

    I. K. Ortega

    2012-01-01

    Full Text Available Atmospheric new particle formation is an important source of atmospheric aerosols. Large efforts have been made during the past few years to identify which molecules are behind this phenomenon, but the actual birth mechanism of the particles is not yet well known. Quantum chemical calculations have proven to be a powerful tool to gain new insights into the very first steps of particle formation. In the present study we use formation free energies calculated by quantum chemical methods to estimate the evaporation rates of species from sulfuric acid clusters containing ammonia or dimethylamine. We have found that dimethylamine forms much more stable clusters with sulphuric acid than ammonia does. On the other hand, the existence of a very deep local minimum for clusters with two sulfuric acid molecules and two dimethylamine molecules hinders their growth to larger clusters. These results indicate that other compounds may be needed to make clusters grow to larger sizes (containing more than three sulfuric acid molecules.

  18. Atomistic simulation of the point defects in TaW ordered alloy

    Indian Academy of Sciences (India)

    atom method (MAEAM), the formation, migration and activation energies of the point defects for six-kind migration mechanisms in B2-type TaW alloy have been investigated. The results showed that the anti-site defects TaW and WTa were easier to form than Ta and W vacancies owing to their lower formation energies.

  19. Laser interaction effects of electromagnetic absorption and microstructural defects on hot-spot formation in RDX-PCTFE energetic aggregates

    International Nuclear Information System (INIS)

    Brown, Judith A; LaBarbera, Darrell A; Zikry, Mohammed A

    2014-01-01

    Hot-spot formation in energetic aggregates subjected to dynamic pressure loading and laser irradiation has been investigated. Specialized finite-element techniques with a dislocation-density-based crystalline plasticity constitutive formulation and thermo-mechanical coupling of heat conduction, adiabatic heating, laser heating and thermal decomposition were used to predict hot-spot formation in RDX–polymer aggregates subjected to dynamic pressures and laser energies. The effects of the electromagnetic absorption coefficient coupled with void distribution and spacing, grain morphology, crystal–binder interactions and dislocation densities were analyzed to determine their influence on the time, location and mechanisms of hot-spot formation. Four different mechanisms for hot-spot initiation under dynamic laser and pressure loads were identified, which depend on the localization of plastic shear strain and laser heat absorption within the aggregate. The predictions indicate that hot-spot formation is accelerated by higher absorption coefficients and by localized plastic deformations that occur in areas of significant laser heating. (paper)

  20. High energy ion irradiated III-N semiconductors (AlN, GaN, InN): study of point defect and extended defect creation

    International Nuclear Information System (INIS)

    Sall, Mamour

    2013-01-01

    Nitride semiconductors III N (AlN, GaN, InN) have interesting properties for micro-and opto-electronic applications. In use, they may be subjected to different types of radiation in a wide range of energy. In AlN, initially considered insensitive to electronic excitations (Se), we have demonstrated a novel type of synergy between Se and nuclear collisions (Sn) for the creation of defects absorbing at 4.7 eV. In addition, another effect of Se is highlighted in AlN: climb of screw dislocations under the influence of Se, at high fluence. In GaN, two mechanisms can explain the creation of defects absorbing at 2.8 eV: a synergy between Se and Sn, or a creation only due to Sn but with a strong effect of the size of displacement cascades. The study, by TEM, of the effects of Se in the three materials, exhibits behaviors highly dependent on the material while they all belong to the same family with the same atomic structure. Under monoatomic ion irradiations (velocity between 0.4 and 5 MeV/u), while discontinuous tracks are observed in GaN and InN, no track is observed in AlN with the highest electronic stopping power (33 keV/nm). Only fullerene clusters produce tracks in AlN. The inelastic thermal spike model was used to calculate the energies required to produce track in AlN, GaN and InN, they are 4.2 eV/atom, 1.5 eV/atom and 0.8 eV/atom, respectively. This sensitivity difference according to Se, also occurs at high fluence. (author)

  1. Free energy landscape of dissociative adsorption of methane on ideal and defected graphene from ab initio simulations

    Science.gov (United States)

    Wlazło, M.; Majewski, J. A.

    2018-03-01

    We study the dissociative adsorption of methane at the surface of graphene. Free energy profiles, which include activation energies for different steps of the reaction, are computed from constrained ab initio molecular dynamics. At 300 K, the reaction barriers are much lower than experimental bond dissociation energies of gaseous methane, strongly indicating that the graphene surface acts as a catalyst of methane decomposition. On the other hand, the barriers are still much higher than on the nickel surface. Methane dissociation therefore occurs at a higher rate on nickel than on graphene. This reaction is a prerequisite for graphene growth from a precursor gas. Thus, the growth of the first monolayer should be a fast and efficient process while subsequent layers grow at a diminished rate and in a more controllable manner. Defects may also influence reaction energetics. This is evident from our results, in which simple defects (Stone-Wales defect and nitrogen substitution) lead to different free energy landscapes at both dissociation and adsorption steps of the process.

  2. Gibbs free energy of formation of UPb(s) compound

    International Nuclear Information System (INIS)

    Samui, Pradeep; Agarwal, Renu; Mishra, Ratikanta

    2012-01-01

    Liquid lead and lead-bismuth eutectic (LBE) are being explored as primary candidates for coolants in accelerator driven systems and in advanced nuclear reactors due to their favorable thermo-physical and chemical properties. They are also proposed to be used as spallation neutron source in ADS Reactor Systems. However, corrosion of structural materials (i.e. steel) presents a critical challenge for the use of liquid lead or LBE in advanced nuclear reactors. The interactions of liquid lead or LBE with clad and fuel is of great scientific and technological importance in the development of advanced nuclear reactors. Clad failure/breach can lead to reaction of coolant elements with fuel components. Thus the study of fuel-coolant interaction of U with Pb/Bi is important. The paper deals with the determination of Gibbs free energy of formation of U-rich phase i.e. UPb in Pb-U system, employing Knudsen effusion mass loss technique

  3. Quantum computing with defects

    Science.gov (United States)

    Varley, Joel

    2011-03-01

    The development of a quantum computer is contingent upon the identification and design of systems for use as qubits, the basic units of quantum information. One of the most promising candidates consists of a defect in diamond known as the nitrogen-vacancy (NV-1) center, since it is an individually-addressable quantum system that can be initialized, manipulated, and measured with high fidelity at room temperature. While the success of the NV-1 stems from its nature as a localized ``deep-center'' point defect, no systematic effort has been made to identify other defects that might behave in a similar way. We provide guidelines for identifying other defect centers with similar properties. We present a list of physical criteria that these centers and their hosts should meet and explain how these requirements can be used in conjunction with electronic structure theory to intelligently sort through candidate systems. To elucidate these points, we compare electronic structure calculations of the NV-1 center in diamond with those of several deep centers in 4H silicon carbide (SiC). Using hybrid functionals, we report formation energies, configuration-coordinate diagrams, and defect-level diagrams to compare and contrast the properties of these defects. We find that the NC VSi - 1 center in SiC, a structural analog of the NV-1 center in diamond, may be a suitable center with very different optical transition energies. We also discuss how the proposed criteria can be translated into guidelines to discover NV analogs in other tetrahedrally coordinated materials. This work was performed in collaboration with J. R. Weber, W. F. Koehl, B. B. Buckley, A. Janotti, C. G. Van de Walle, and D. D. Awschalom. This work was supported by ARO, AFOSR, and NSF.

  4. Effect of carbon additions on the as-cast microstructure and defect formation of a single crystal Ni-based superalloy

    International Nuclear Information System (INIS)

    Al-Jarba, K.A.; Fuchs, G.E.

    2004-01-01

    In an effort to reduce grain defects in large single crystal Ni-base superalloy components, carbon is intentionally added. In this study, the effect of carbon additions on the microstructure and solidification defect formation of a model Ni-based superalloy, LMSX-1, was examined. The results show that the tendency of the alloy to form all types of solidification defects decreased as the carbon content increased. The as-cast microstructures also exhibited a decrease in the amount of γ-γ' eutectic structure and an increase in the volume fraction of carbides and porosity, as the carbon content was increased. The carbides formed in these alloys were mostly of script-type MC carbides which formed continuous, dendritic networks in the interdendritic region. Microprobe analysis of the as-cast structures showed that the partitioning coefficients did not change with carbon additions. Therefore, the reduction in defect formation with increasing carbon content could not be attributed to changes in segregation behavior of alloying elements. Instead, the presence of these carbides in the interdendritic regions of the alloy appeared to have prevented the thermosolutal fluid flow

  5. Process of defect formation in alkaline halogenides contaminated with Eu{sup 2+} induced by non ionizing radiation; Procesos de formacion de defectos en halogenuros alcalinos contaminados con Eu{sup 2+} inducidos por radiacion no ionizante

    Energy Technology Data Exchange (ETDEWEB)

    Pedroza M, M.; Melendrez, R.; Barboza F, M. [Centro de Investigacion en Fisica de la Universidad de Sonora, A.P. 5-088, 83190 Hermosillo, Sonora (Mexico); Castaneda, B. [UNISON, A.P. 1626, 83190 Hermosillo, Sonora (Mexico)

    2004-07-01

    The creation of defects in polluted alkaline halogenides with divalent impurities exposed to ionizing radiation is explained by means of the creation of auto trapped excitons (STE), which can be formed by means of the excitement of the halogen ion or through the trapping of electrons in centers V{sub K} taken place during the process of ionization of the halogen ion. The luminescent recombination of the exciton auto trapped produces a characteristic exciton luminescence and the recombination non radiative causes the formation of the Frenkel type defects, even of centers F - H. Experimentally has been demonstrated that the same type of glasses, exposed to radiation non ionizing of the type UV of around 230 nm, they produce defects similar Frenkel. The situation is interesting all time that photons of 230 nm (5.3 eV) they cannot create excitons directly since they are in an energy level of approximately 2.4 inferior eV to the necessary energy for the production of the same ones. In order to investigating the type of process of creation of defects with UV light energy below the energy of the band prohibited in polluted alkaline halogenides with Eu{sup 2+}, mainly looking for experimental information that allows to explain the creation of defects taken place by the radiation non ionizing, one carries out the present work. It was found that, independently of the energy of the radiation used for the excitement, the emission comes from the transition 4f{sup 6}5d(t{sub 2g})-4f{sup 7}({sup 8}S{sub 7/2}) of the ion Eu{sup 2+} characterized by a wide band centered in 420 nm and an additional component in 460 nm of possibly intrinsic origin. It was determined that so much the F centers and F{sub z} participate in the thermoluminescent processes and of optically stimulated luminescence, achieving to identify those peaks of Tl strictly associated to the F centers (peak in 470 K for the KCl: Eu{sup 2+}) and F{sub z} (peak in 370 K). Also, by means of a process of selective photo

  6. Observation of defects associated with the Cu/W(110) interface as studied with variable-energy positrons

    International Nuclear Information System (INIS)

    Schultz, P.J.; Lynn, K.G.; Frieze, W.E.; Vehanen, A.

    1983-01-01

    Positron emission from a W(110) single crystal has been studied as a function of copper coverage utilizing a variable-energy positron beam in conjunction with low-energy electron diffraction and Auger-electron spectroscopy. Evidence is presented that indicates that sig- p nificant positron localization occurs at defects associated with the Cu/W(110) interface, which can be removed by high-temperature annealing. Our data also reveal new information about the islanding of copper on tungsten, providing a reliable means of identifying and quantifying the relative two-dimensional coverage of the surface by these islands

  7. {311} Defects in ion-implanted silicon: The cause of transient diffusion, and a mechanism for dislocation formation

    International Nuclear Information System (INIS)

    Eaglesham, D.J.; Stolk, P.A.; Cheng, J.Y.; Gossmann, H.J.; Poate, J.M.; Haynes, T.E.

    1995-04-01

    Ion implantation is used at several critical stages of Si integrated circuit manufacturing. The authors show how {311} defects arising after implantation are responsible for both enhanced dopant diffusion during annealing, and stable dislocations post-anneal. They observe {311} defects in the earliest stages of an anneal. They subsequently undergo rapid Ostwald ripening and evaporation. At low implant doses evaporation dominates, and they can quantitatively relate the interstitials emitted from these defects to the transient enhancement in diffusivity of dopants such as B and P. At higher doses Ostwald ripening is significant, and they observe the defects to undergo a series of unfaulting reactions to form both Frank loops and perfect dislocations. They demonstrate the ability to control both diffusion and dislocations by the addition of small amounts of carbon impurities

  8. Constraints on vacuum energy from structure formation and Nucleosynthesis

    Energy Technology Data Exchange (ETDEWEB)

    Adams, Fred C.; Grohs, Evan [Physics Department, University of Michigan, 450 Church Street, Ann Arbor, MI, 48109 (United States); Alexander, Stephon [Physics Department, Brown University, 6127 Wilder Laboratory, Providence, RI, 02912 (United States); Mersini-Houghton, Laura, E-mail: fca@umich.edu, E-mail: stephon_alexander@brown.edu, E-mail: egrohs@umich.edu, E-mail: mersini@physics.unc.edu [Physics Department, University of North Carolina, 120 E. Cameron Avenue, Chapel Hill, NC, 27599 (United States)

    2017-03-01

    This paper derives an upper limit on the density ρ{sub Λ} of dark energy based on the requirement that cosmological structure forms before being frozen out by the eventual acceleration of the universe. By allowing for variations in both the cosmological parameters and the strength of gravity, the resulting constraint is a generalization of previous limits. The specific parameters under consideration include the amplitude Q of the primordial density fluctuations, the Planck mass M {sub pl}, the baryon-to-photon ratio η, and the density ratio Ω {sub M} /Ω {sub b} . In addition to structure formation, we use considerations from stellar structure and Big Bang Nucleosynthesis (BBN) to constrain these quantities. The resulting upper limit on the dimensionless density of dark energy becomes ρ{sub Λ}/ M {sub pl}{sup 4} < 10{sup −90}, which is ∼30 orders of magnitude larger than the value in our universe ρ{sub Λ}/ M {sub pl}4 ∼ 10{sup −120}. This new limit is much less restrictive than previous constraints because additional parameters are allowed to vary. With these generalizations, a much wider range of universes can develop cosmic structure and support observers. To constrain the constituent parameters, new BBN calculations are carried out in the regime where η and G = M {sub pl}{sup −2} are much larger than in our universe. If the BBN epoch were to process all of the protons into heavier elements, no hydrogen would be left behind to make water, and the universe would not be viable. However, our results show that some hydrogen is always left over, even under conditions of extremely large η and G , so that a wide range of alternate universes are potentially habitable.

  9. Defects induced luminescence and tuning of bandgap energy narrowing in ZnO nanoparticles doped with Li ions

    KAUST Repository

    Awan, Saif Ullah; Hasanain, S. K.; Hassnain Jaffari, G.; Anjum, Dalaver H.; Qurashi, Umar S.

    2014-01-01

    Microstructural and optical properties of Zn1-yLiyO (0.00 ≤y ≤0.10) nanoparticles are investigated. Li incorporation leads to substantial changes in the structural characterization. From micro-structural analysis, no secondary phases or clustering of Li was detected. Elemental maps confirmed homogeneous distribution of Li in ZnO. Sharp UV peak due to the recombination of free exciton and defects based luminescence broad visible band was observed. The transition from the conduction band to Zinc vacancy defect level in photoluminescence spectra is found at 518±2.5nm. The yellow luminescence was observed and attributed to Li related defects in doped samples. With increasing Li doping, a decrease in energy bandgap was observed in the range 3.26±0.014 to 3.17±0.018eV. The bandgap narrowing behavior is explained in terms of the band tailing effect due to structural disorder, carrier-impurities, carrier-carrier, and carrier-phonon interactions. Tuning of the bandgap energy in this class of wide bandgap semiconductor is very important for room temperature spintronics applications and optical devices. © 2014 AIP Publishing LLC.

  10. Defects induced luminescence and tuning of bandgap energy narrowing in ZnO nanoparticles doped with Li ions

    KAUST Repository

    Awan, Saif Ullah

    2014-08-28

    Microstructural and optical properties of Zn1-yLiyO (0.00 ≤y ≤0.10) nanoparticles are investigated. Li incorporation leads to substantial changes in the structural characterization. From micro-structural analysis, no secondary phases or clustering of Li was detected. Elemental maps confirmed homogeneous distribution of Li in ZnO. Sharp UV peak due to the recombination of free exciton and defects based luminescence broad visible band was observed. The transition from the conduction band to Zinc vacancy defect level in photoluminescence spectra is found at 518±2.5nm. The yellow luminescence was observed and attributed to Li related defects in doped samples. With increasing Li doping, a decrease in energy bandgap was observed in the range 3.26±0.014 to 3.17±0.018eV. The bandgap narrowing behavior is explained in terms of the band tailing effect due to structural disorder, carrier-impurities, carrier-carrier, and carrier-phonon interactions. Tuning of the bandgap energy in this class of wide bandgap semiconductor is very important for room temperature spintronics applications and optical devices. © 2014 AIP Publishing LLC.

  11. Performance, Defect Behavior and Carrier Enhancement in Low Energy, Proton Irradiated p(+)nn(+) InP Solar Cells

    Science.gov (United States)

    Weinberg, I.; Rybicki, G. C.; Vargas-Aburto, C.; Jain, R. K.; Scheiman, D.

    1994-01-01

    InP p(+)nn(+) cells, processed by MOCVD, were irradiated by 0.2 MeV protons and their performance and defect behavior observed to a maximum fluence of 10(exp 13)/sq cm. Their radiation induced degradation, over this fluence range, was considerably+less than observed for similarly irradiated, diffused junction n p InP cells. Significant degradation occurred in both the cell's emitter and base regions the least degradation occurring in the depletion region. A significant increase in series resistance occurs at the highest fluenc.e. Two majority carrier defect levels, E7 and E10, are observed by DLTS with activation energies at (E(sub C) - 0.39)eV and (E(sub C) - 0.74)eV respectively. The relative concentration of these defects differs considerably from that observed after 1 MeV electron irradiation. An increased carrier concentration in the cell's n-region was observed at the highest proton fluence, the change in carrier concentration being insignificant at the lower fluences. In agreement with previous results, for 1 and 1.5 MeV electron irradiated InP p(+)n junctions, the defect level E10 is attributed to a complex between zinc, diffused into the n-region from the zinc doped emitter, and a radiation induced defect. The latter is assumed to be either a phosphorus vacancy or interstitial. The increased, or enhanced carrier concentration is attributed to this complex acting as a donor.

  12. Prevention of Bone Bridge Formation Using Transplantation of the Autogenous Mesenchymal Stem Cells to Physeal Defects: An Experimental Study in Rabbits

    Directory of Open Access Journals (Sweden)

    L. Plánka

    2007-01-01

    Full Text Available Physeal cartilage is known to have poor self-repair capacity after injury. Evaluation of the ability of cultured mesenchymal stem cells to repair damaged physis is the topic of current research. In 10 immature New Zealand white rabbits autogenous mesenchymal stem cells were transplanted into a iatrogenic physeal defect in a lateral portion of the distal growth plate of the right femur. The same defect without stem cells transplantation in the left femoral distal physis served as a control. In our study, we used our own technique of implantation of MSCs with a newly modified gel scaffold (New Composite Hyaluronate/Collagen Type I/Fibrin Scaffold. The rabbits were euthanized 4 months after transplantation. Bone length discrepancy and valgus deformity were measured from femoral radiographs. Healing of the defect was investigated histologically. The ability of mesenchymal stem cells to survive and promote cartilage healing in the physeal defect was assessed by immunofluorescence. Average difference in femur length measured from surgery to euthanasia (4 months was 0.61 ± 0.19 cm after preventive transplantation of MSCs in the right femur, but only 0.11 ± 0.07 cm in the left femur. Average angular (valgus deformity of the right femur with MSCs preventively transplanted to iatrogenically damaged distal femoral physis was 1.2 ± 0.72 °. Valgus deformity in the left femur was 5.4 ± 2.5 °. Prophylactic transplantation of autogenous mesenchymal stem cells to iatrogenically damaged distal growth plate of the rabbit femur prevented a bone bridge formation and resulted in healing of the physeal defect with hyaline cartilage. Immunofluorescence examination showed that the chondrocytes newly formed in growth zone are the result of implanted MSCs differentiation. Femur growth in traumatized physis was maintained even after transplantation of autogenous MSCs. As compared with the opposite femur (with physeal defect but without transplanted MSCs, the bone

  13. Quasar Formation and Energy Emission in Black Hole Universe

    Directory of Open Access Journals (Sweden)

    Zhang T. X.

    2012-07-01

    Full Text Available Formation and energy emission of quasars are investigated in accord with the black hole universe, a new cosmological model recently developed by Zhang. According to this new cosmological model, the universe originated from a star-like black hole and grew through a supermassive black hole to the present universe by accreting ambient matter and merging with other black holes. The origin, structure, evolution, expansion, and cosmic microwave background radiation of the black hole universe have been fully ex- plained in Paper I and II. This study as Paper III explains how a quasar forms, ignites and releases energy as an amount of that emitted by dozens of galaxies. A main sequence star, after its fuel supply runs out, will, in terms of its mass, form a dwarf, a neutron star, or a black hole. A normal galaxy, after its most stars have run out of their fuels and formed dwarfs, neutron stars, and black holes, will eventually shrink its size and collapse towards the center by gravity to form a supermassive black hole with billions of solar masses. This collapse leads to that extremely hot stellar black holes merge each other and further into the massive black hole at the center and meantime release a huge amount of radiation energy that can be as great as that of a quasar. Therefore, when the stellar black holes of a galaxy collapse and merge into a supermassive black hole, the galaxy is activated and a quasar is born. In the black hole universe, the observed dis- tant quasars powered by supermassive black holes can be understood as donuts from the mother universe. They were actually formed in the mother universe and then swallowed into our universe. The nearby galaxies are still very young and thus quiet at the present time. They will be activated and further evolve into quasars after billions of years. At that time, they will enter the universe formed by the currently observed distant quasars as similar to the distant quasars entered our universe

  14. First-principles calculations of the vacancy formation energy in transition and noble metals

    DEFF Research Database (Denmark)

    Korzhavyi, P.A.; Abrikosov, Igor A.; Johansson, Börje

    1999-01-01

    approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation...

  15. Effect of silver ions on the energy transfer from host defects to Tb ions in sol–gel silica glass

    Energy Technology Data Exchange (ETDEWEB)

    Abbass, Abd Ellateef [Department of Physics, University of the Free State, Bloemfontein (South Africa); Department of Physics, Sudan University of Science and Technology (Sudan); Swart, H.C. [Department of Physics, University of the Free State, Bloemfontein (South Africa); Kroon, R.E., E-mail: KroonRE@ufs.ac.za [Department of Physics, University of the Free State, Bloemfontein (South Africa)

    2015-04-15

    Plasmonic metal structures have been suggested to enhance the luminescence from rare-earth (RE) ions, but this enhancement is not yet well understood or applied to phosphor materials. Although some reports using Ag nanoparticles (NPs) in glass have attributed enhancement of RE emission to the strong electric fields associated with Ag NPs, it has also been proposed that the enhancement is instead due to energy transfer from Ag ions to RE ions. Our work using sol–gel silica shows a third possibility, namely that enhancement of the RE (e.g. Tb) emission is due to energy transfer from defects of the host material to the Tb ions, where the addition of Ag influences the silica host defects. The oxidation state of Ag as a function of annealing temperature was investigated by x-ray diffraction, transmission electron microscopy, UV–vis measurements and x-ray photoelectron spectroscopy, while optical properties were investigated using a Cary Eclipse fluorescence spectrophotometer or by exciting samples with a 325 nm He–Cd laser. The results showed that Ag ions have a significant effect on the silica host defects, which resulted in enhancement of the green Tb emission at 544 nm for non-resonant excitation using a wavelength of 325 nm. - Highlights: • Conversion of Ag ions to metallic nanoparticles after annealing of sol–gel silica. • Addition of Ag resulted in enhanced green luminescence from Tb ions in silica. • Enhancement is attributed to the effect of added Ag on the host defects of silica.

  16. Surface Oxidation of the High-Strength Steels Electrodeposited with Cu or Fe and the Resultant Defect Formation in Their Coating during the Following Galvanizing and Galvannealing Processes

    Science.gov (United States)

    Choi, Yun-Il; Beom, Won-Jin; Park, Chan-Jin; Paik, Doojin; Hong, Moon-Hi

    2010-12-01

    This study examined the surface oxidation of high-strength steels electrodeposited with Cu or Fe and the resultant defect formation in their coating during the following galvanizing and galvannealing processes. The high-strength steels were coated with an Cu or Fe layer by the electroplating method. Then, the coated steels were annealed in a reducing atmosphere, dipped in a molten zinc, and finally transformed into galvannealed steels through the galvannealing process. The formation of Si and Mn oxides on the surface of the high-strength steel was effectively suppressed, and the density of surface defects on the galvanized steel was significantly reduced by the pre-electrodeposition of Cu and Fe. This effect was more prominent for the steels electrodeposited at higher cathodic current densities. The finer electrodeposit layer formed at higher cathodic current density on the steels enabled the suppression of partial surface oxidation by Mn or Si and better wetting of Zn on the surface of the steels in the following galvanizing process. Furthermore, the pre-electrodeposited steels exhibited a smoother surface without surface cracks after the galvannealing process compared with the untreated steel. The diffusion of Fe and Zn in the Zn coating layer in the pre-electrodeposited steels appears to occur more uniformly during the galvannealing process due to the low density of surface defects induced by oxides.

  17. Correlation between electron-irradiation defects and applied stress in graphene: A molecular dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Kida, Shogo; Yamamoto, Masaya; Kawata, Hiroaki; Hirai, Yoshihiko; Yasuda, Masaaki, E-mail: yasuda@pe.osakafu-u.ac.jp [Department of Physics and Electronics, Osaka Prefecture University, Sakai, Osaka 599-8531 (Japan); Tada, Kazuhiro [Department of Electrical and Control Systems Engineering, National Institute of Technology, Toyama College, Toyama 939-8630 (Japan)

    2015-09-15

    Molecular dynamics (MD) simulations are performed to study the correlation between electron irradiation defects and applied stress in graphene. The electron irradiation effect is introduced by the binary collision model in the MD simulation. By applying a tensile stress to graphene, the number of adatom-vacancy (AV) and Stone–Wales (SW) defects increase under electron irradiation, while the number of single-vacancy defects is not noticeably affected by the applied stress. Both the activation and formation energies of an AV defect and the activation energy of an SW defect decrease when a tensile stress is applied to graphene. Applying tensile stress also relaxes the compression stress associated with SW defect formation. These effects induced by the applied stress cause the increase in AV and SW defect formation under electron irradiation.

  18. Electricity Breakdown Management for Sarawak Energy: Use of Condition-Based Equipment for Detection of Defective Insulator

    Science.gov (United States)

    Tan, J. K.; Abas, N.

    2017-07-01

    Managing electricity breakdown is vital since an outage causes economic losses for customers and the utility companies. However, electricity breakdown is unavoidable due to some internal or external factors beyond our control. Electricity breakdown on overhead lines tend occur more frequently because it is prone to external disturbances such as animal, overgrown vegetation and defective pole top accessories. In Sarawak Energy Berhad (SEB), majority of the network are composed of overhead lines and hence, is more prone to failure. Conventional method of equipment inspection and fault finding are not effective to quickly identify the root cause of failure. SEB has engaged the use of corona discharge camera as condition-based monitoring equipment to carry out condition based inspection on the line in order to diagnose the condition of the lines prior to failure. Experimental testing has been carried out to determine the correlation between the corona discharge count and the level of defect on line insulator. The result shall be tabulated and will be used as reference for future scanning and diagnostic on any defect on the lines.

  19. Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO₂.

    Science.gov (United States)

    Zhang, Daoyu; Yang, Minnan; Dong, Shuai

    2015-11-21

    Titanium dioxide materials have been studied intensively and extensively for photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic process in the composite system. There are basically two contradictory viewpoints about the alignment of these two TiO2 phases supported by the respective experiments: (1) straddling type and (2) staggered type. In this work, our DFT plus U calculations show that the perfect rutile(110) and anatase(101) surfaces have the straddling type band alignment, whereas the surfaces with defects can turn the band alignment into the staggered type. The electric dipoles induced by defects are responsible for the reversal of band alignment. Thus the defects introduced during the preparation and post-treatment processes of materials are probably the answer to the above open question regarding the band alignment, which can be considered in real practice to tune the photocatalytic activity of materials.

  20. Modulation of defect-mediated energy transfer from ZnO nanoparticles for the photocatalytic degradation of bilirubin

    Directory of Open Access Journals (Sweden)

    Tanujjal Bora

    2013-11-01

    Full Text Available In recent years, nanotechnology has gained significant interest for applications in the medical field. In this regard, a utilization of the ZnO nanoparticles for the efficient degradation of bilirubin (BR through photocatalysis was explored. BR is a water insoluble byproduct of the heme catabolism that can cause jaundice when its excretion is impaired. The photocatalytic degradation of BR activated by ZnO nanoparticles through a non-radiative energy transfer pathway can be influenced by the surface defect-states (mainly the oxygen vacancies of the catalyst nanoparticles. These were modulated by applying a simple annealing in an oxygen-rich atmosphere. The mechanism of the energy transfer process between the ZnO nanoparticles and the BR molecules adsorbed at the surface was studied by using steady-state and picosecond-resolved fluorescence spectroscopy. A correlation of photocatalytic degradation and time-correlated single photon counting studies revealed that the defect-engineered ZnO nanoparticles that were obtained through post-annealing treatments led to an efficient decomposition of BR molecules that was enabled by Förster resonance energy transfer.

  1. High-energy ion tail formation due to ion acoustic turbulence in the TRIAM-1 tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Nakamura, Kazuo; Hiraki, Naoji; Nakamura, Yukio; Itoh, Satoshi [Kyushu Univ., Fukuoka (Japan). Research Inst. for Applied Mechanics

    1982-02-01

    The two-component ion energy spectra observed in the TRIAM-1 tokamak are explained as a result of the high-energy ion tail formation due to ion acoustic turbulence driven by a toroidal current pulse for turbulent heating.

  2. Formation, structure and magnetism of the metastable defect fluorite phases AVO3.5+x (A=In, Sc)

    International Nuclear Information System (INIS)

    Shafi, Shahid P.; Lundgren, Rylan J.; Cranswick, Lachlan M.D.; Bieringer, Mario

    2007-01-01

    We report the preparation and stability of ScVO 3.5+x and the novel phase InVO 3.5+x . AVO 3.5+x (A=Sc, In) defect fluorite structures are formed as metastable intermediates during the topotactic oxidation of AVO 3 bixbyites. The oxidation pathway has been studied in detail by means of thermogravimetric/differential thermal analysis and in-situ powder X-ray diffraction. The oxidation of the bixbyite phase follows a topotactic pathway at temperatures between 300 and 400 deg. C in air/carbon dioxide. The range of accessible oxygen stoichiometries for the AVO 3.5+x structures following this pathway are 0.00≤x≤0.22. Rietveld refinements against powder X-ray and neutron data revealed that InVO 3.54 and ScVO 3.70 crystallize in the defect fluorite structure in space group Fm-3 m (227) with a=4.9863(5) and 4.9697(3)A, respectively with A 3+ /V 4+ disorder on the (4a) cation site. Powder neutron diffraction experiments indicate clustering of oxide defects in all samples. Bulk magnetic measurements showed the presence of V 4+ and the absence of magnetic ordering at low temperatures. Powder neutron diffraction experiments confirmed the absence of a long range ordered magnetic ground state. - Graphical abstract: Topotactic oxidation of AVO 3 bixbyite to AVO 3.5 defect fluorite structure followed by in-situ powder X-ray diffraction. The upper structural diagram shows a six coordinated (A/V)-O 6 fragment in bixbyite, the lower structure illustrates the same seven-fold coordinated (A/V)-O 7 cubic environment in the defect fluorite structure

  3. Bone formation in mono cortical mandibular critical size defects after augmentation with two synthetic nanostructured and one xenogenous hydroxyapatite bone substitute - in vivo animal study.

    Science.gov (United States)

    Dau, Michael; Kämmerer, Peer W; Henkel, Kai-Olaf; Gerber, Thomas; Frerich, Bernhard; Gundlach, Karsten K H

    2016-05-01

    Healing characteristics as well as level of tissue integration and degradation of two different nanostructured hydroxyapatite bone substitute materials (BSM) in comparison with a deproteinized hydroxyapatite bovine BSM were evaluated in an in vivo animal experiment. In the posterior mandible of 18 minipigs, bilateral mono cortical critical size bone defects were created. Randomized augmentation procedures with NanoBone(®) (NHA1), Ostim(®) (NHA2) or Bio-Oss(®) (DBBM) were conducted (each material n = 12). Samples were analyzed after five (each material n = 6) and 8 months (each material n = 6). Defect healing, formation of soft tissue and bone as well as the amount of remaining respective BSM were quantified both macro- and microscopically. For NHA2, the residual bone defect after 5 weeks was significantly less compared to NHA1 or DBBM. There was no difference in residual BSM between NHA1 and DBBM, but the amount in NHA2 was significantly lower. NHA2 also showed the least amount of soft tissue and the highest amount of new bone after 5 weeks. Eight months after implantation, no significant differences in the amount of residual bone defects, in soft tissue or in bone formation were detected between the groups. Again, NHA2 showed significant less residual material than NHA1 and DBBM. We observed non-significant differences in the biological hard tissue response of NHA1 and DBBM. The water-soluble NHA2 initially induced an increased amount of new bone but was highly compressed which may have a negative effect in less stable augmentations of the jaw. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  4. VV and VO2 defects in silicon studied with hybrid density functional theory

    KAUST Repository

    Christopoulos, Stavros Richard G

    2014-12-07

    The formation of VO (A-center), VV and VO2 defects in irradiated Czochralski-grown silicon (Si) is of technological importance. Recent theoretical studies have examined the formation and charge states of the A-center in detail. Here we use density functional theory employing hybrid functionals to analyze the formation of VV and VO2 defects. The formation energy as a function of the Fermi energy is calculated for all possible charge states. For the VV and VO2 defects double negatively charged and neutral states dominate, respectively.

  5. Defect production in natural diamond irradiated with high energy Ni ions

    International Nuclear Information System (INIS)

    Varichenko, V.S.; Martinovich, V.A.; Penina, N.M.; Zajtsev, A.M.; Stel'makh, V.F.; Didyk, A.Yu.; Fahrner, W.R.

    1995-01-01

    Defect production in diamond irradiated by 335 MeV Ni ions within a dose range of 5 · 10 12 - 5 · 10 14 cm -2 has been studied by electron paramagnetic resonance (EPR) method. The irradiation leads to the appearance in diamond lattice of quasi-one-dimensional track like structures with non tetrahedral atomic configurations. Possible mechanism of microwave conductivity in the modified structures is discussed. Peculiarities of depth distribution profile of concentration of paramagnetic centres in modified structures are explained by track channeling and by stopped ions because of their elastic collisions with lattice atoms during ion stopping. (author). 24 refs., 4 figs., 1 tab

  6. Specification and comparative calculation of enthalpies and Gibbs formation energies of anhydrous lanthanide nitrates

    International Nuclear Information System (INIS)

    Del' Pino, Kh.; Chukurov, P.M.; Drakin, S.I.

    1980-01-01

    Analyzed are the results of experimental depermination of formation enthalpies of waterless nitrates of lanthane cerium, praseodymium, neodymium and samarium. Using method of comparative calculation computed are enthalpies of formation of waterless lanthanide and yttrium nitrates. Calculated values of enthalpies and Gibbs energies of waterless lanthanide nitrate formation are tabulated

  7. Peculiarities of defect formation in InP single crystals doped with donor (S, Ge) and acceptor (Zn) impurities

    International Nuclear Information System (INIS)

    Morozov, A.N.; Mikryukova, E.V.; Bublik, V.T.; Berkova, A.V.; Nashel'skij, A.Ya.; Yakobson, S.V.

    1988-01-01

    Effect of alloying with donor (S,Ge) and acceptor (Zn) impurities on the concentration of proper point defects in monocrystals InP grown up from equiatomic (relative to In and P) melts by the Czochralski method under flux layer is investigated. Changes in boundary positions of the InP homogeneity region caused by alloying are analysed on the basis of experimental results according to the precision measurement of the lattice parameter and crystal density, as well as measurements of the Hall concentration of charge carriers and their mobility. The concentrations of Frenkel nonequilibrium (V in -In i ) defects formed in the initial stage of indium solid solution decomposition in InP are estimated

  8. Defect formation and carrier doping in epitaxial films of the ''parent'' compound SrCuO2: Synthesis of two superconductors descendants

    International Nuclear Information System (INIS)

    Feenstra, R.; Norton, D.P.; Budai, J.D.; Jones, E.C.; Christen, D.K.; Kawai, T.

    1995-04-01

    The infinite layer or parent compounds ACuO 2 (A: Ca-Sr-Ba) constitute the simplest copper oxygen perovskites that contain the CuO 2 sheets essential for superconductivity. The stabilization of these basic ''building blocks'' as epitaxial films, therefore, provides alluring opportunities towards the search for new superconducting compounds and elucidation of the underlying mechanisms. In this work, general trends of the defect formation and carrier doping for epitaxial films of the intermediate endmember SrCuO 2 are reviewed. First results are presented from successful attempts to induce hole-doped superconductivity via the processing-controlled incorporation of charge reservoir layers

  9. Recombination-induced formation of hydrogen-defect complexes in 4H and 6H-SiC: electrical and optical characterization

    International Nuclear Information System (INIS)

    Koshka, Y.; Los, A.; Mazzola, M.S.; Sankin, I.

    2003-01-01

    The phenomenon of recombination-induced passivation of defects with hydrogen was investigated in SiC polytypes. Excitation of the hydrogenated samples with above-band gap light at low temperatures resulted in formation of different non-metastable hydrogen-related luminescence centres. Electrical measurements revealed strong recombination-induced passivation of electrical activity of aluminium and boron acceptors in p-type SiC epilayers, which in some cases resulted in inversion of the conductivity type. Athermal migration of hydrogen is considered as a possible mechanism for the observed phenomena

  10. Molecular dynamics studies of defect formation during heteroepitaxial growth of InGaN alloys on (0001) GaN surfaces.

    Science.gov (United States)

    Gruber, J; Zhou, X W; Jones, R E; Lee, S R; Tucker, G J

    2017-05-21

    We investigate the formation of extended defects during molecular-dynamics (MD) simulations of GaN and InGaN growth on (0001) and ([Formula: see text]) wurtzite-GaN surfaces. The simulated growths are conducted on an atypically large scale by sequentially injecting nearly a million individual vapor-phase atoms towards a fixed GaN surface; we apply time-and-position-dependent boundary constraints that vary the ensemble treatments of the vapor-phase, the near-surface solid-phase, and the bulk-like regions of the growing layer. The simulations employ newly optimized Stillinger-Weber In-Ga-N-system potentials, wherein multiple binary and ternary structures are included in the underlying density-functional-theory training sets, allowing improved treatment of In-Ga-related atomic interactions. To examine the effect of growth conditions, we study a matrix of >30 different MD-growth simulations for a range of In x Ga 1-x N-alloy compositions (0 ≤  x  ≤ 0.4) and homologous growth temperatures [0.50 ≤  T/T * m ( x ) ≤ 0.90], where T * m ( x ) is the simulated melting point. Growths conducted on polar (0001) GaN substrates exhibit the formation of various extended defects including stacking faults/polymorphism, associated domain boundaries, surface roughness, dislocations, and voids. In contrast, selected growths conducted on semi-polar ([Formula: see text]) GaN, where the wurtzite-phase stacking sequence is revealed at the surface, exhibit the formation of far fewer stacking faults. We discuss variations in the defect formation with the MD growth conditions, and we compare the resulting simulated films to existing experimental observations in InGaN/GaN. While the palette of defects observed by MD closely resembles those observed in the past experiments, further work is needed to achieve truly predictive large-scale simulations of InGaN/GaN crystal growth using MD methodologies.

  11. Influence of Different Defects in Vertically Aligned Carbon Nanotubes on TiO2 Nanoparticle Formation through Atomic Layer Deposition.

    Science.gov (United States)

    Acauan, Luiz; Dias, Anna C; Pereira, Marcelo B; Horowitz, Flavio; Bergmann, Carlos P

    2016-06-29

    The chemical inertness of carbon nanotubes (CNT) requires some degree of "defect engineering" for controlled deposition of metal oxides through atomic layer deposition (ALD). The type, quantity, and distribution of such defects rules the deposition rate and defines the growth behavior. In this work, we employed ALD to grow titanium oxide (TiO2) on vertically aligned carbon nanotubes (VACNT). The effects of nitrogen doping and oxygen plasma pretreatment of the CNT on the morphology and total amount of TiO2 were systematically studied using transmission electron microscopy, Raman spectroscopy, and thermogravimetric analysis. The induced chemical changes for each functionalization route were identified by X-ray photoelectron and Raman spectroscopies. The TiO2 mass fraction deposited with the same number of cycles for the pristine CNT, nitrogen-doped CNT, and plasma-treated CNT were 8, 47, and 80%, respectively. We demonstrate that TiO2 nucleation is dependent mainly on surface incorporation of heteroatoms and their distribution rather than structural defects that govern the growth behavior. Therefore, selecting the best way to functionalize CNT will allow us to tailor TiO2 distribution and hence fabricate complex heterostructures.

  12. Defect production in ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Zinkle, S.J. [Oak Ridge National Lab., TN (United States); Kinoshita, C. [Kyushu Univ. (Japan)

    1997-08-01

    A review is given of several important defect production and accumulation parameters for irradiated ceramics. Materials covered in this review include alumina, magnesia, spinel silicon carbide, silicon nitride, aluminum nitride and diamond. Whereas threshold displacement energies for many ceramics are known within a reasonable level of uncertainty (with notable exceptions being AIN and Si{sub 3}N{sub 4}), relatively little information exists on the equally important parameters of surviving defect fraction (defect production efficiency) and point defect migration energies for most ceramics. Very little fundamental displacement damage information is available for nitride ceramics. The role of subthreshold irradiation on defect migration and microstructural evolution is also briefly discussed.

  13. On Positronium Formation in Crystalline and Amorphous Ice at Low Positron Energy

    DEFF Research Database (Denmark)

    Mogensen, O. E.

    1986-01-01

    The positronium (Ps) yield for ice, measured by Eldrup et al. using a low-energy positron beam, is discussed in terms of the spur model of Ps formation. The pronounced maxima in the Ps yield for crystalline ice at positron energies below 65 eV are well explained by effects due to energy conservat......The positronium (Ps) yield for ice, measured by Eldrup et al. using a low-energy positron beam, is discussed in terms of the spur model of Ps formation. The pronounced maxima in the Ps yield for crystalline ice at positron energies below 65 eV are well explained by effects due to energy...

  14. Self-annihilation of inversion domains by high energy defects in III-Nitrides

    International Nuclear Information System (INIS)

    Koukoula, T.; Kioseoglou, J.; Kehagias, Th.; Komninou, Ph.; Ajagunna, A. O.; Georgakilas, A.

    2014-01-01

    Low-defect density InN films were grown on Si(111) by molecular beam epitaxy over an ∼1 μm thick GaN/AlN buffer/nucleation layer. Electron microscopy observations revealed the presence of inverse polarity domains propagating across the GaN layer and terminating at the sharp GaN/InN (0001 ¯ ) interface, whereas no inversion domains were detected in InN. The systematic annihilation of GaN inversion domains at the GaN/InN interface is explained in terms of indium incorporation on the Ga-terminated inversion domains forming a metal bonded In-Ga bilayer, a structural instability known as the basal inversion domain boundary, during the initial stages of InN growth on GaN

  15. Constitutional and thermal point defects in B2 NiAl

    DEFF Research Database (Denmark)

    Korzhavyi, P. A.; Ruban, Andrei; Lozovoi, A. Y.

    2000-01-01

    The formation energies of point defects and the interaction energies of various defect pairs in NiAl are calculated from first principles within an order N, locally self-consistent Green's-function method in conjunction with multipole electrostatic corrections to the atomic sphere approximation...... distance on their sublattice. The dominant thermal defects in Ni-rich and stoichiometric NiAl are calculated to be triple defects. In Al-rich alloys another type of thermal defect dominates, where two Ni vacancies are replaced by one antisite Al atom. As a result, the vacancy concentration decreases...

  16. Formation mechanism of solute clusters under neutron irradiation in ferritic model alloys and in a reactor pressure vessel steel: clusters of defects

    International Nuclear Information System (INIS)

    Meslin-Chiffon, E.

    2007-11-01

    The embrittlement of reactor pressure vessel (RPV) under irradiation is partly due to the formation of point defects (PD) and solute clusters. The aim of this work was to gain more insight into the formation mechanisms of solute clusters in low copper ([Cu] = 0.1 wt%) FeCu and FeCuMnNi model alloys, in a copper free FeMnNi model alloy and in a low copper French RPV steel (16MND5). These materials were neutron-irradiated around 300 C in a test reactor. Solute clusters were characterized by tomographic atom probe whereas PD clusters were simulated with a rate theory numerical code calibrated under cascade damage conditions using transmission electron microscopy analysis. The confrontation between experiments and simulation reveals that a heterogeneous irradiation-induced solute precipitation/segregation probably occurs on PD clusters. (author)

  17. Activation energy of time-dependent martensite formation in steel

    DEFF Research Database (Denmark)

    Villa, Matteo; Somers, Marcel A. J.

    2018-01-01

    The kinetics of {557}γ lath martensite formation in (wt%) 17Cr-7Ni-1Al-0.09C and 15Cr-7Ni-2Mo-1Al-0.08C steels was assessed with magnetometry at sub-zero Celsius temperatures. Samples were cooled to 77 K by immersion in boiling nitrogen to suppress martensite formation. Thereafter, thermally...... applied to evaluate the data available in the literature. The overall analysis showed that EA varies in the range 2–27 kJ mol−1 and increases logarithmically with the total fraction of interstitials in the steel....

  18. Crack formation and fracture energy of normal and high strength ...

    Indian Academy of Sciences (India)

    R. Narasimhan (Krishtel eMaging) 1461 1996 Oct 15 13:05:22

    Abstract. The crack path through composite materials such as concrete depends on the mechanical interaction of inclusions with the cement-based matrix. Fracture energy depends on the deviations of a real crack from an idealized crack plane. Fracture energy and strain softening of normal, high strength, and self- ...

  19. Interfacial micropore defect formation in PEDOT:PSS-Si hybrid solar cells probed by TOF-SIMS 3D chemical imaging.

    Science.gov (United States)

    Thomas, Joseph P; Zhao, Liyan; Abd-Ellah, Marwa; Heinig, Nina F; Leung, K T

    2013-07-16

    Conducting p-type polymer layers on n-type Si have been widely studied for the fabrication of cost-effective hybrid solar cells. In this work, time-of-flight secondary ion mass spectrometry (TOF-SIMS) is used to provide three-dimensional chemical imaging of the interface between poly(3,4-ethylene-dioxythiophene):polystyrenesulfonate (PEDOT:PSS) and SiOx/Si in a hybrid solar cell. To minimize structural damage to the polymer layer, an Ar cluster sputtering source is used for depth profiling. The present result shows the formation of micropore defects in the interface region of the PEDOT:PSS layer on the SiOx/Si substrate. This interfacial micropore defect formation becomes more prominent with increasing thickness of the native oxide layer, which is a key device parameter that greatly affects the hybrid solar cell performance. Three-dimensional chemical imaging coupled with Ar cluster ion sputtering has therefore been demonstrated as an emerging technique for probing the interface of this and other polymer-inorganic systems.

  20. 3D printed alendronate-releasing poly(caprolactone) porous scaffolds enhance osteogenic differentiation and bone formation in rat tibial defects.

    Science.gov (United States)

    Kim, Sung Eun; Yun, Young-Pil; Shim, Kyu-Sik; Kim, Hak-Jun; Park, Kyeongsoon; Song, Hae-Ryong

    2016-09-29

    The aim of this study was to evaluate the in vitro osteogenic effects and in vivo new bone formation of three-dimensional (3D) printed alendronate (Aln)-releasing poly(caprolactone) (PCL) (Aln/PCL) scaffolds in rat tibial defect models. 3D printed Aln/PCL scaffolds were fabricated via layer-by-layer deposition. The fabricated Aln/PCL scaffolds had high porosity and an interconnected pore structure and showed sustained Aln release. In vitro studies showed that MG-63 cells seeded on the Aln/PCL scaffolds displayed increased alkaline phosphatase (ALP) activity and calcium content in a dose-dependent manner when compared with cell cultures in PCL scaffolds. In addition, in vivo animal studies and histologic evaluation showed that Aln/PCL scaffolds implanted in a rat tibial defect model markedly increased new bone formation and mineralized bone tissues in a dose-dependent manner compared to PCL-only scaffolds. Our results show that 3D printed Aln/PCL scaffolds are promising templates for bone tissue engineering applications.

  1. Radiation defects in InN irradiated with high-energy electrons

    International Nuclear Information System (INIS)

    Zhivul'ko, V.D.; Mudryj, A.V.; Yakushev, M.V.; Martin, R.; Shaff, V.; Lu, Kh.; Gurskij, A.L.

    2013-01-01

    The influence of high energy (6 MeV, fluencies 10 15 – 10 18 cm -2 ) electron irradiation on the fundamental absorption and luminescence properties of InN thin films which were grown on sapphire substrates by molecular bean epitaxial has been studied. It is found that electron irradiation increases the electron concentration and band gap energy E g of InN. The shift of the band gap energy E g is a manifestation of the Burshtein-Mossa effect. (authors)

  2. Peculiarities of defect formation in InP single crystals doped with donor (S, Ge) and acceptor (Zn) impurities

    International Nuclear Information System (INIS)

    Mikryukova, E.V.; Morozov, A.N.; Berkova, A.V.; Nashel'skij, A.Ya.; Yakobson, S.V.

    1988-01-01

    Peculiarities of dislocation and microdefect formation in InP monocrystals doped with donor (S,Ge) and acceptor (Zn) impurities are investigated by the metallography. Dependence of dislocation density on the concentration of alloying impurity is established. Microdefects leading to the appearance of 5 different types of etch figures are shown to be observed in doped InP monocrystals. The mechanism of microdefect formation is suggested

  3. Cumulative costs for the prosthetic reconstructions and maintenance in young adult patients with birth defects affecting the formation of teeth.

    Science.gov (United States)

    Incici, Erol; Matuliene, Giedre; Hüsler, Jürg; Salvi, Giovanni E; Pjetursson, Bjarni; Brägger, Urs

    2009-07-01

    To assess retrospectively the cumulative costs for the long-term oral rehabilitation of patients with birth defects affecting the development of teeth. Patients with birth defects who had received fixed reconstructions on teeth and/or implants > or =5 years ago were asked to participate in a comprehensive clinical, radiographic and economic evaluation. From the 45 patients included, 18 were cases with a cleft lip and palate, five had amelogenesis/dentinogenesis imperfecta and 22 were cases with hypodontia/oligodontia. The initial costs for the first oral rehabilitation (before the age of 20) had been covered by the Swiss Insurance for Disability. The costs for the initial rehabilitation of the 45 cases amounted to 407,584 CHF (39% for laboratory fees). Linear regression analyses for the initial treatment costs per replaced tooth revealed the formula 731 CHF+(811 CHF x units) on teeth and 3369 CHF+(1183 CHF x units) for reconstructions on implants (Phealthy teeth, fewer tooth units need to be replaced and the cumulative long-term costs seem to be similar compared with cases restored on teeth.

  4. Energy of formation for AgIn liquid binary alloys along the line of phase separation

    CERN Document Server

    Bhuiyan, G M; Ziauddin-Ahmed, A Z

    2003-01-01

    We have investigated the energy of formation for AgIn liquid binary alloys along the solid-liquid phase separation line. A microscopic theory based on the first order perturbation has been applied. The interionic interaction and a reference liquid are the fundamental components of the theory. These are described by a local pseudopotential and the hard sphere liquids, respectively. The results of calculations reveal a characteristic feature that the energy of formation becomes minimum at the equiatomic composition, and thus indicates maximal mix-ability at this concentration. The energy of formation at a particular thermodynamic state that is at T 1173 K predicts the experimental trends fairly well.

  5. Theory of defect interactions in metals

    International Nuclear Information System (INIS)

    Thetford, Roger.

    1989-09-01

    The state relaxation program DEVIL has been updated to use N-body Finnis-Sinclair potentials. Initial calculations of self-interstitial and monovacancy formation energies confirm that the modified program is working correctly. An extra repulsive pair potential (constructed to leave the original fitting unaltered) overcomes some deficiencies in the published Finnis-Sinclair potentials. The modified potentials are used to calculate interstitial energies and relaxation in the b.c.c. transition metals vanadium, niobium, tantalum, molybdenum and tungsten. Further adaptation enables DEVIL to model dislocations running parallel to any lattice vector. Periodic boundary conditions are applied in the direction of the dislocation line, giving an infinite straight dislocation. The energies per unit length of two different dislocations are compared with experiment. A study of migration of point defects in the perfect lattice provides information on the mobility of interstitials and vacancies. The total energy needed to form and migrate an interstitial is compared with that required for a vacancy. The interaction between point defects and dislocations is studied in detail. Binding energies for both self-interstitials and monovacancies at edge dislocations are calculated for the five metals. Formation energies of the point defects in the neighbourhood of the edge dislocation are calculated for niobium, and the extend of the regions from which the defects are spontaneously absorbed are found. (author)

  6. EPR and cathodoluminescence of defects in diamond irradiated by nickel ions with energy of 335 MeV

    International Nuclear Information System (INIS)

    Varichenko, V.S.; Martinovich, V.A.; Filipp, A.Z.; Didyk, A.Yu.

    1995-01-01

    Defect production in natural diamond irradiated by 335 MeV Ni ions within a dose range of 5·10 12 - 5·10 14 cm -2 has been studied by EPR and cathodoluminescence techniques. It is shown that the high energy ion irradiation leads to the appearance of modified track like one-dimensional structures with nontetrahedral coordination of atoms. A mechanism of microwave conductivity in modified structures of irradiated samples discussed in frame of a model of mobile quasi-particles of corresponding paramagnetic centres. Peculiarities of concentration distributions of paramagnetic centres corresponding to ion-modified structures and cathodoluminescence centres through the irradiated layer are connected with track channeling and stopped of a part of ions because of their elastic collisions with lattice atoms during ion stopping. (author). 18 refs., 5 figs

  7. Ion-irradiation-induced defects in bundles of carbon nanotubes

    International Nuclear Information System (INIS)

    Salonen, E.; Krasheninnikov, A.V.; Nordlund, K.

    2002-01-01

    We study the structure and formation yields of atomic-scale defects produced by low-dose Ar ion irradiation in bundles of single-wall carbon nanotubes. For this, we employ empirical potential molecular dynamics and simulate ion impact events over an energy range of 100-1000 eV. We show that the most common defects produced at all energies are vacancies on nanotube walls, which at low temperatures are metastable but long-lived defects. We further calculate the spatial distribution of the defects, which proved to be highly non-uniform. We also show that ion irradiation gives rise to the formations of inter-tube covalent bonds mediated by carbon recoils and nanotube lattice distortions due to dangling bond saturation. The number of inter-tube links, as well as the overall damage, linearly grows with the energy of incident ions

  8. Formation of intestinal atresias in the Fgfr2IIIb-/- mice is not associated with defects in notochord development or alterations in Shh expression.

    Science.gov (United States)

    Reeder, Amy L; Botham, Robert A; Franco, Marta; Zaremba, Krzysztof M; Nichol, Peter F

    2012-09-01

    The etiology of intestinal atresia remains elusive but has been ascribed to a number of possible events including in utero vascular accidents, failure of recanalization of the intestinal lumen, and mechanical compression. Another such event that has been postulated to be a cause in atresia formation is disruption in notochord development. This hypothesis arose from clinical observations of notochord abnormalities in patients with intestinal atresias as well as abnormal notochord development observed in a pharmacologic animal model of intestinal atresia. Atresias in this model result from in utero exposure to Adriamycin, wherein notochord defects were noted in up to 80% of embryos that manifested intestinal atresias. Embryos with notochord abnormalities were observed to have ectopic expression of Sonic Hedgehog (Shh), which in turn was postulated to be causative in atresia formation. We were interested in determining whether disruptions in notochord development or Shh expression occurred in an established genetic model of intestinal atresia and used the fibroblast growth factor receptor 2IIIb homozygous mutant (Fgfr2IIIb-/-) mouse model. These embryos develop colonic atresias (100% penetrance) and duodenal atresias (42% penetrance). Wild-type and Fgfr2IIIb-/- mouse embryos were harvested at embryonic day (E) 10.5, E11.5, E12.5, and E13.5. Whole-mount in situ hybridization was performed on E10.5 embryos for Shh. Embryos at each time point were harvested and sectioned for hematoxylin-eosin staining. Sections were photographed specifically for the notochord and resulting images reconstructed in 3-D using Amira software. Colons were isolated from wild-type and Fgfr2IIIb-/- embryos at E10.5, then cultured for 48 hours in Matrigel with FGF10 in the presence or absence of exogenous Shh protein. Explants were harvested, fixed in formalin, and photographed. Fgfr2IIIb-/- mouse embryos exhibit no disruptions in Shh expression at E10.5, when the first events in atresia

  9. Formate as an energy source for microbial metabolism in chemosynthetic zones of hydrothermal ecosystems.

    Science.gov (United States)

    Windman, Todd; Zolotova, Natalya; Schwandner, Florian; Shock, Everett L

    2007-12-01

    Formate, a simple organic acid known to support chemotrophic hyperthermophiles, is found in hot springs of varying temperature and pH. However, it is not yet known how metabolic strategies that use formate could contribute to primary productivity in hydrothermal ecosystems. In an effort to provide a quantitative framework for assessing the role of formate metabolism, concentration data for dissolved formate and many other solutes in samples from Yellowstone hot springs were used, together with data for coexisting gas compositions, to evaluate the overall Gibbs energy for many reactions involving formate oxidation or reduction. The result is the first rigorous thermodynamic assessment of reactions involving formate oxidation to bicarbonate and reduction to methane coupled with various forms of iron, nitrogen, sulfur, hydrogen, and oxygen for hydrothermal ecosystems. We conclude that there are a limited number of reactions that can yield energy through formate reduction, in contrast to numerous formate oxidation reactions that can yield abundant energy for chemosynthetic microorganisms. Because the energy yields are so high, these results challenge the notion that hydrogen is the primary energy source of chemosynthetic microbes in hydrothermal ecosystems.

  10. Interface formation and defect structures in epitaxial La2Zr2O7 thin films on (111) Si

    International Nuclear Information System (INIS)

    Seo, J.W.; Fompeyrine, J.; Guiller, A.; Norga, G.; Marchiori, C.; Siegwart, H.; Locquet, J.-P.

    2003-01-01

    We have studied the growth of epitaxial La 2 Zr 2 O 7 thin films on (111) Si. Although the interface structure can be strongly affected by the Si oxidation during the deposition process, epitaxial growth of La 2 Zr 2 O 7 was obtained. A detailed study by means of transmission electron microscopy reveals two types of structures (pyrochlore and fluorite) with the same average chemical composition but strong differences in reactivity and interface formation. The structural complexity of the ordered pyrochlore structure seems to prevent excess oxygen diffusion and interfacial SiO 2 formation

  11. Shallow nitrogen ion implantation: Evolution of chemical state and defect structure in titanium

    Energy Technology Data Exchange (ETDEWEB)

    Manojkumar, P.A., E-mail: manoj@igcar.gov.in [Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Chirayath, V.A.; Balamurugan, A.K.; Krishna, Nanda Gopala; Ilango, S.; Kamruddin, M.; Amarendra, G.; Tyagi, A.K. [Indira Gandhi Centre for Atomic Research, Kalpakkam 603102 (India); Raj, Baldev [National Institute of Advanced Studies, Bangalore 560 012 (India)

    2016-09-15

    Highlights: • Low energy nitrogen ion implantation in titanium was studied. • Chemical and defect states were analyzed using SIMS, XPS and PAS. • SIMS and depth resolved XPS data showed good agreement. • Depth resolved defect and chemical states information were revealed. • Formation of 3 layers of defect states proposed to fit PAS results. - Abstract: Evolution of chemical states and defect structure in titanium during low energy nitrogen ion implantation by Plasma Immersion Ion Implantation (PIII) process is studied. The underlying process of chemical state evolution is investigated using secondary ion mass spectrometry and X-ray photoelectron spectroscopy. The implantation induced defect structure evolution as a function of dose is elucidated using variable energy positron annihilation Doppler broadening spectroscopy (PAS) and the results were corroborated with chemical state. Formation of 3 layers of defect state was modeled to fit PAS results.

  12. Energy Levels of Defects Created in Silicon Supersaturated with Transition Metals

    Science.gov (United States)

    García, H.; Castán, H.; Dueñas, S.; García-Hemme, E.; García-Hernansaz, R.; Montero, D.; González-Díaz, G.

    2018-03-01

    Intermediate-band semiconductors have attracted much attention for use in silicon-based solar cells and infrared detectors. In this work, n-Si substrates have been implanted with very high doses (1013 cm-2 and 1014 cm-2) of vanadium, which gives rise to a supersaturated layer inside the semiconductor. However, the Mott limit was not exceeded. The energy levels created in the supersaturated silicon were studied in detail by means of thermal admittance spectroscopy. We found a single deep center at energy near E C - 200 meV. This value agrees with one of the levels found for vanadium in silicon. The capture cross-section values of the deep levels were also calculated, and we found a relationship between the capture cross-section and the energy position of the deep levels which follows the Meyer-Neldel rule. This process usually appears in processes involving multiple excitations. The Meyer-Neldel energy values agree with those previously obtained for silicon supersaturated with titanium and for silicon contaminated with iron.

  13. Diseases caused by defects of energy level and loss ofcoherence in living cells

    Czech Academy of Sciences Publication Activity Database

    Jandová, Anna; Pokorný, Jan; Pokorný, Jiří; Kobilková, J.; Nedbalová, M.; Čoček, A.; Jelínek, František; Vrba, J.; Vrba, J. jr.; Dohnalová, A.; Kytnarová, J.; Tuszyński, J.A.; Foletti, A.

    2015-01-01

    Roč. 34, č. 2 (2015), 151-155 ISSN 1536-8378 Institutional support: RVO:68378271 ; RVO:67985882 Keywords : cell-mediated immunity response * LDH virus antigen * cancer * myocardial infarction * schizophrenia * abortion * pathological energy states Subject RIV: BO - Biophysics Impact factor: 1.208, year: 2015

  14. Habit formation and consumption of energy for heating

    DEFF Research Database (Denmark)

    Leth-Petersen, Søren

    2007-01-01

    In this paper we ask if consumption of energy for space heating by households is habit forming. A model of intertemporal consumption allocation allowing for habit-forming preferences is estimated on a register-based panel data set with high quality information about consumption of natural gas...... for a sample of Danish households. Results indicate that preferences are weakly habit forming...

  15. Simulations of structure formation in interacting dark energy cosmologies

    International Nuclear Information System (INIS)

    Baldi, M.

    2009-01-01

    The evidence in favor of a dark energy component dominating the Universe, and driving its presently accelerated expansion, has progressively grown during the last decade of cosmological observations. If this dark energy is given by a dynamic scalar field, it may also have a direct interaction with other matter fields in the Universe, in particular with cold dark matter. Such interaction would imprint new features on the cosmological background evolution as well as on the growth of cosmic structure, like an additional long-range fifth-force between massive particles, or a variation in time of the dark matter particle mass. We present here the implementation of these new physical effects in the N-body code GADGET-2, and we discuss the outcomes of a series of high-resolution N-body simulations for a selected family of interacting dark energy models. We interestingly find, in contrast with previous claims, that the inner overdensity of dark matter halos decreases in these models with respect to ΛCDM, and consistently halo concentrations show a progressive reduction for increasing couplings. Furthermore, the coupling induces a bias in the overdensities of cold dark matter and baryons that determines a decrease of the halo baryon fraction below its cosmological value. These results go in the direction of alleviating tensions between astrophysical observations and the predictions of the ΛCDM model on small scales, thereby opening new room for coupled dark energy models as an alternative to the cosmological constant.

  16. MEIC Proton Beam Formation with a Low Energy Linac

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yuhong [Thomas Jefferson National Accelerator Facility, Newport News, VA (United States)

    2015-09-01

    The MEIC proton and ion beams are generated, accumulated, accelerated and cooled in a new green-field ion injector complex designed specifically to support its high luminosity goal. This injector consists of sources, a linac and a small booster ring. In this paper we explore feasibility of a short ion linac that injects low-energy protons and ions into the booster ring.

  17. Optimization of sources for focusing wave energy in targeted formations

    KAUST Repository

    Jeong, C; Kallivokas, L F; Huh, C; Lake, L W

    2010-01-01

    that will maximize the kinetic energy in the target zone, while keeping silent the neighbouring zones. To this end, we cast the problem as an inverse-source problem, and use a partial-differential- equation-constrained optimization approach to arrive at an optimized

  18. Effect of enamel matrix derivative and parathyroid hormone on bone formation in standardized osseous defects: an experimental study in minipigs

    DEFF Research Database (Denmark)

    Jensen, Simon S; Chen, B; Bornstein, Michael M

    2011-01-01

    Previous experimental studies have indicated that locally administered enamel matrix derivative (EMD) and parathyroid hormone (PTH) may have a stimulatory effect on bone formation. However, it is not clear if the positive effect of EMD is related to its effect on the periodontium as a whole...

  19. A new method for determining the formation energy of a vacancy in concentrated alloys

    International Nuclear Information System (INIS)

    Kinoshita, C.; Kitajima, S.; Eguchi, T.

    1978-01-01

    The disadvantages in the conventional method which determines the formation energy of a vacancy in concentrated alloys from their kinetic behavior during annealing after quenching are pointed out, and an alternative method for overcoming these disadvantages is proposed. (Auth.)

  20. Wave energy focusing to subsurface poroelastic formations to promote oil mobilization

    KAUST Repository

    Karve, P. M.; Kallivokas, L. F.

    2015-01-01

    We discuss an inverse source formulation aimed at focusing wave energy produced by ground surface sources to target subsurface poroelastic formations. The intent of the focusing is to facilitate or enhance the mobility of oil entrapped within

  1. Formation of a high intensity low energy positron string

    Science.gov (United States)

    Donets, E. D.; Donets, E. E.; Syresin, E. M.; Itahashi, T.; Dubinov, A. E.

    2004-05-01

    The possibility of a high intensity low energy positron beam production is discussed. The proposed Positron String Trap (PST) is based on the principles and technology of the Electron String Ion Source (ESIS) developed in JINR during the last decade. A linear version of ESIS has been used successfully for the production of intense highly charged ion beams of various elements. Now the Tubular Electron String Ion Source (TESIS) concept is under study and this opens really new promising possibilities in physics and technology. In this report, we discuss the application of the tubular-type trap for the storage of positrons cooled to the cryogenic temperatures of 0.05 meV. It is intended that the positron flux at the energy of 1-5 eV, produced by the external source, is injected into the Tubular Positron Trap which has a similar construction as the TESIS. Then the low energy positrons are captured in the PST Penning trap and are cooled down because of their synchrotron radiation in the strong (5-10 T) applied magnetic field. It is expected that the proposed PST should permit storing and cooling to cryogenic temperature of up to 5×109 positrons. The accumulated cooled positrons can be used further for various physics applications, for example, antihydrogen production.

  2. Formation of a high intensity low energy positron string

    International Nuclear Information System (INIS)

    Donets, E.D.; Donets, E.E.; Syresin, E.M.; Itahashi, T.; Dubinov, A.E.

    2004-01-01

    The possibility of a high intensity low energy positron beam production is discussed. The proposed Positron String Trap (PST) is based on the principles and technology of the Electron String Ion Source (ESIS) developed in JINR during the last decade. A linear version of ESIS has been used successfully for the production of intense highly charged ion beams of various elements. Now the Tubular Electron String Ion Source (TESIS) concept is under study and this opens really new promising possibilities in physics and technology. In this report, we discuss the application of the tubular-type trap for the storage of positrons cooled to the cryogenic temperatures of 0.05 meV. It is intended that the positron flux at the energy of 1-5 eV, produced by the external source, is injected into the Tubular Positron Trap which has a similar construction as the TESIS. Then the low energy positrons are captured in the PST Penning trap and are cooled down because of their synchrotron radiation in the strong (5-10 T) applied magnetic field. It is expected that the proposed PST should permit storing and cooling to cryogenic temperature of up to 5x10 9 positrons. The accumulated cooled positrons can be used further for various physics applications, for example, antihydrogen production

  3. Dual delivery of rhPDGF-BB and bone marrow mesenchymal stromal cells expressing the BMP2 gene enhance bone formation in a critical-sized defect model.

    Science.gov (United States)

    Park, Shin-Young; Kim, Kyoung-Hwa; Shin, Seung-Yun; Koo, Ki-Tae; Lee, Yong-Moo; Seol, Yang-Jo

    2013-11-01

    Bone tissue healing is a dynamic, orchestrated process that relies on multiple growth factors and cell types. Platelet-derived growth factor-BB (PDGF-BB) is released from platelets at wound sites and induces cellular migration and proliferation necessary for bone regeneration in the early healing process. Bone morphogenetic protein-2 (BMP-2), the most potent osteogenic differentiation inducer, directs new bone formation at the sites of bone defects. This study evaluated a combinatorial treatment protocol of PDGF-BB and BMP-2 on bone healing in a critical-sized defect model. To mimic the bone tissue healing process, a dual delivery approach was designed to deliver the rhPDGF-BB protein transiently during the early healing phase, whereas BMP-2 was supplied by rat bone marrow stromal cells (BMSCs) transfected with an adenoviral vector containing the BMP2 gene (AdBMP2) for prolonged release throughout the healing process. In in vitro experiments, the dual delivery of rhPDGF-BB and BMP2 significantly enhanced cell proliferation. However, the osteogenic differentiation of BMSCs was significantly suppressed even though the amount of BMP-2 secreted by the AdBMP2-transfected BMSCs was not significantly affected by the rhPDGF-BB treatment. In addition, dual delivery inhibited the mRNA expression of BMP receptor type II and Noggin in BMSCs. In in vivo experiments, critical-sized calvarial defects in rats showed enhanced bone regeneration by dual delivery of autologous AdBMP2-transfected BMSCs and rhPDGF-BB in both the amount of new bone formed and the bone mineral density. These enhancements in bone regeneration were greater than those observed in the group treated with AdBMP2-transfected BMSCs alone. In conclusion, the dual delivery of rhPDGF-BB and AdBMP2-transfected BMSCs improved the quality of the regenerated bone, possibly due to the modulation of PDGF-BB on BMP-2-induced osteogenesis.

  4. Physico-mechanical properties of Spanish juniper wood considering the effect of heartwood formation and the presence of defects and imperfections

    Directory of Open Access Journals (Sweden)

    Javier de la Fuente-Leon

    2014-04-01

    Full Text Available Aim of study: Determining the main physical and mechanical properties of Spanish juniper wood from Soria (Spain considering the effects of heartwood formation and the presence of defects and imperfections; and comparing the resulting characteristics with similar existing data for other regional softwood species of commercial interest. Area of study: Berlanga de Duero (Soria, Castilla y León, Spain.Material and Methods: Wood physico-mechanical performance was determined by Spanish UNE standards in order to provide proper comparisons to other regional softwood species. An individual tree representing average plot characteristics was selected in all eight 10 m radius circular plots that were established well-representing the heterogeneity of this woodland. The age of every tree was determined reading the number of growth rings at the base of each sampled tree. Every physico-mechanical property was assessed at least 4 times for every wood sample type (sapwood and heartwood, whether clear or with the presence of defects of each tree. Two-way ANOVA was run to assess significant differences in the results. Post hoc all pairwise comparisons were performed using Tukey's test (p < 0.05.Research highlights: Spanish juniper wood resulted harder than other regional commercial conifers, and showed semi-heavyweight heartwood and lightweight sapwood; whereas shrinkage figures remarked its great dimensional stability. The high presence of knots within heartwood made it even heavier, harder, and more resistant to compression parallel to grain. A commercial use of this rare precious wood may contribute to juniper forests preservation in the frame of forest sustainable management plans. Key words: heartwood effect; Juniperus thurifera L.; physico-mechanical wood properties; wood classification; wood defects.

  5. Earth formation porosity log using measurement of neutron energy spectrum

    International Nuclear Information System (INIS)

    1981-01-01

    Methods and apparatus are described for measuring the porosity of subsurface earth formations in the vicinity of a well borehole by means of neutron well logging techniques. All the commercial techniques for measuring porosity currently available are not as accurate as desirable due to variations in the borehole wall diameter, in the borehole fluids (e.g. with chlorine content) in the casings of the borehole etc. This invention seeks to improve accuracy by using a measurement of the epithermal neutron population at one detector and the fast neutron population at a second detector, spaced approximately the same distance from a neutron source. The latter can be detected either by a fast neutron detector or indirectly by an inelastic gamma ray detector. Background correction can be made, and special detectors used, to discriminate against the detection of thermal neutrons or their resultant capture gamma rays. These fluctuations affect the measurement of thermal neutron populations. (U.K.)

  6. Formate supplementation enhances folate-dependent nucleotide biosynthesis and prevents spina bifida in a mouse model of folic acid-resistant neural tube defects.

    Science.gov (United States)

    Sudiwala, Sonia; De Castro, Sandra C P; Leung, Kit-Yi; Brosnan, John T; Brosnan, Margaret E; Mills, Kevin; Copp, Andrew J; Greene, Nicholas D E

    2016-07-01

    The curly tail mouse provides a model for neural tube defects (spina bifida and exencephaly) that are resistant to prevention by folic acid. The major ct gene, responsible for spina bifida, corresponds to a hypomorphic allele of grainyhead-like 3 (Grhl3) but the frequency of NTDs is strongly influenced by modifiers in the genetic background. Moreover, exencephaly in the curly tail strain is not prevented by reinstatement of Grhl3 expression. In the current study we found that expression of Mthfd1L, encoding a key component of mitochondrial folate one-carbon metabolism (FOCM), is significantly reduced in ct/ct embryos compared to a partially congenic wild-type strain. This expression change is not attributable to regulation by Grhl3 or the genetic background at the Mthfd1L locus. Mitochondrial FOCM provides one-carbon units as formate for FOCM reactions in the cytosol. We found that maternal supplementation with formate prevented NTDs in curly tail embryos and also resulted in increased litter size. Analysis of the folate profile of neurulation-stage embryos showed that formate supplementation resulted in an increased proportion of formyl-THF and THF but a reduction in proportion of 5-methyl THF. In contrast, THF decreased and 5-methyl THF was relatively more abundant in the liver of supplemented dams than in controls. In embryos cultured through the period of spinal neurulation, incorporation of labelled thymidine and adenine into genomic DNA was suppressed by supplemental formate, suggesting that de novo folate-dependent biosynthesis of nucleotides (thymidylate and purines) was enhanced. We hypothesise that reduced Mthfd1L expression may contribute to susceptibility to NTDs in the curly tail strain and that formate acts as a one-carbon donor to prevent NTDs. Copyright © 2016 The Authors. Published by Elsevier B.V. All rights reserved.

  7. Hemopoiesis in mouse heterozygous for the W trait. Difference in postirradiation recovery related to the defect in formation of transient endogenous spleen colonies

    International Nuclear Information System (INIS)

    Wiktor-Jedrzejczak, W.; Urbanowska, E.; Szczylik, C.; Siekierzynski, M.; Pojda, Z.

    1985-01-01

    The hemopoietic regeneration following midlethal irradiation in Wsup(v)/+ mice had similarly biphasic kinetics as in their hematologically normal +/+ littermates. The first abortive phase of regeneration was either severly reduced (formation of transient endogenous spleen colonies, reticulocyte count, granulocyte count) or absent (spleen and femur cellularity, platelet count, PCV) in Wsup(v)/+ mice, when compared to +/+ mice. The second phase leading to permanent recovery of hemopoiesis was in Wsup(v)/+ mice delayed in time. Moreover, although to a lesser extent the values of spleen and femur cellularity, PCV and platelet count were decreased in Wsup(v)/+ mice. Postirradiation bleeding, which stimulated particularly the 1st phase of regeneration both in Wsup(v)/+ and +/+ mice did not lead to the minimization of differences between above two genotypes. It is suggested that the observed differences in the abortive regeneration between Wsup(v)/+ and +/+ mice are primarily dependent on the presence in Wsup(v)/+ mice of selective defect of transient endogeneous colony forming units (TE-CFUs). Moreover, it is possible that the differences in the second phase of regeneration leading to permanent recovery are secondarily dependent on the TE-CFUs defect, as most probably the TE-CFU is the step in stem cell differentiation to mature cells. (orig.) [de

  8. Penetration Depth and Defect Image Contrast Formation in Grazing-Incidence X-ray Topography of 4H-SiC Wafers

    Science.gov (United States)

    Yang, Yu; Guo, Jianqiu; Goue, Ouloide Yannick; Kim, Jun Gyu; Raghothamachar, Balaji; Dudley, Michael; Chung, Gill; Sanchez, Edward; Manning, Ian

    2018-02-01

    Synchrotron x-ray topography in grazing-incidence geometry is useful for discerning defects at different depths below the crystal surface, particularly for 4H-SiC epitaxial wafers. However, the penetration depths measured from x-ray topographs are much larger than theoretical values. To interpret this discrepancy, we have simulated the topographic contrast of dislocations based on two of the most basic contrast formation mechanisms, viz. orientation and kinematical contrast. Orientation contrast considers merely displacement fields associated with dislocations, while kinematical contrast considers also diffraction volume, defined as the effective misorientation around dislocations and the rocking curve width for given diffraction vector. Ray-tracing simulation was carried out to visualize dislocation contrast for both models, taking into account photoelectric absorption of the x-ray beam inside the crystal. The results show that orientation contrast plays the key role in determining both the contrast and x-ray penetration depth for different types of dislocation.

  9. Compromised mitochondrial fatty acid synthesis in transgenic mice results in defective protein lipoylation and energy disequilibrium.

    Directory of Open Access Journals (Sweden)

    Stuart Smith

    Full Text Available A mouse model with compromised mitochondrial fatty acid synthesis has been engineered in order to assess the role of this pathway in mitochondrial function and overall health. Reduction in the expression of mitochondrial malonyl CoA-acyl carrier protein transacylase, a key enzyme in the pathway encoded by the nuclear Mcat gene, was achieved to varying extents in all examined tissues employing tamoxifen-inducible Cre-lox technology. Although affected mice consumed more food than control animals, they failed to gain weight, were less physically active, suffered from loss of white adipose tissue, reduced muscle strength, kyphosis, alopecia, hypothermia and shortened lifespan. The Mcat-deficient phenotype is attributed primarily to reduced synthesis, in several tissues, of the octanoyl precursors required for the posttranslational lipoylation of pyruvate and α-ketoglutarate dehydrogenase complexes, resulting in diminished capacity of the citric acid cycle and disruption of energy metabolism. The presence of an alternative lipoylation pathway that utilizes exogenous free lipoate appears restricted to liver and alone is insufficient for preservation of normal energy metabolism. Thus, de novo synthesis of precursors for the protein lipoylation pathway plays a vital role in maintenance of mitochondrial function and overall vigor.

  10. A study of vorticity formation in high energy nuclear collisions

    Energy Technology Data Exchange (ETDEWEB)

    Becattini, F. [Universita di Firenze, Dipartimento di Fisica e Astronomia, Sesto F.no (Firenze) (Italy); INFN, Sezione di Firenze, Sesto F.no (Firenze) (Italy); Inghirami, G. [Universita di Firenze, Dipartimento di Fisica e Astronomia, Sesto F.no (Firenze) (Italy); Johann Wolfgang Goethe University, Frankfurt Institute for Advanced Studies (FIAS), Frankfurt am Main (Germany); Rolando, V.; Pagliara, G. [Universita di Ferrara, Dipartimento di Fisica e Scienze della Terra, Ferrara (Italy); INFN, Sezione di Ferrara, Ferrara (Italy); Beraudo, A.; De Pace, A.; Nardi, M. [INFN, Sezione di Torino, Turin (Italy); Del Zanna, L. [Universita di Firenze, Dipartimento di Fisica e Astronomia, Sesto F.no (Firenze) (Italy); INFN, Sezione di Firenze, Sesto F.no (Firenze) (Italy); INAF, Osservatorio Astrofisico di Arcetri, Florence (Italy); Chandra, V. [Indian Institute of Technology Gandhinagar, Ahmedabad, Gujrat (India)

    2015-09-15

    We present a quantitative study of vorticity formation in peripheral ultrarelativistic heavy-ion collisions at √(s{sub NN}) = 200 GeV by using the ECHO-QGP numerical code, implementing relativistic dissipative hydrodynamics in the causal Israel-Stewart framework in 3 + 1 dimensions with an initial Bjorken flow profile. We consider different definitions of vorticity which are relevant in relativistic hydrodynamics. After demonstrating the excellent capabilities of our code, which proves to be able to reproduce Gubser flow up to 8 fm/c, we show that, with the initial conditions needed to reproduce the measured directed flow in peripheral collisions corresponding to an average impact parameter b = 11.6 fm and with the Bjorken flow profile for a viscous Quark Gluon Plasma with η/s = 0.1 fixed, a vorticity of the order of some 10{sup -2} c/fm can develop at freeze-out. The ensuing polarization of Λ baryons does not exceed 1.4 % at midrapidity. We show that the amount of developed directed flow is sensitive to both the initial angular momentum of the plasma and its viscosity. (orig.)

  11. Vacancy-type defects and their annealing processes in ion-implanted Si studied by a variable-energy positron beam

    International Nuclear Information System (INIS)

    Uedono, A.; Wei, L.; Tanigawa, S.; Sugiura, J.; Ogasawara, M.

    1992-01-01

    Vacancy-type defects in B + -, P + - and Si + -ion implanted SiO 2 (43 nm)/Si(100) and Si(100) were studied by a variable-energy positron beam. Depth distributions of vacancy-type defects were obtained from measurements of Doppler broadening profiles of the positron annihilation as a function of incident positron energy. For 200-keV P + -implanted specimen with a dose of 5 x 10 13 P/cm 2 , the damaged layers induced by ion-implantation were found to extend far beyond the stopping range of P-atoms. For 80-keV B + -implanted SiO 2 (43 nm)/Si(100) specimens with different ion-currents, an increase of the ion-current introduced a homogeneous amorphous layer in the subsurface region. Dominant defect species in B + - and P + -implanted specimen were identified as vacancy clusters from their annealing behavior. (author)

  12. Transition mechanism of Stone-Wales defect in armchair edge (5,5) carbon nanotube

    Science.gov (United States)

    Setiadi, Agung; Suprijadi

    2015-04-01

    We performed first principles calculations of Stone-Wales (SW) defects in armchair edge (5,5) carbon nanotube (CNT) by the density functional theory (DFT). Stone Wales (SW) defect is one kind of topological defect on the CNT. There are two kind of SW defect on the armchair edge (5,5) CNT, such as longitudinal and circumference SW defect. Barrier energy in the formation of SW defects is a good consideration to become one of parameter in controlling SW defects on the CNT. Our calculation results that a longitudinal SW defect is more stable than circumference SW defect. However, the barrier energy of circumference SW defect is lower than another one. We applied Climbing Image Nudge Elastic Band (CI-NEB) method to find minimum energy path (MEP) and barrier energy for SW defect transitions. We also found that in the case of circumference SW defect, armchair edge (5,5) CNT become semiconductor with the band gap of 0.0544 eV.

  13. Concurrent irradiation effects with ionization and displacement on the formation of defect clusters in magnesium aluminate spinel

    Energy Technology Data Exchange (ETDEWEB)

    Yasuda, Kazuhiro; Morisaki, Rieko; Kinoshita, Chiken [Kyushu Univ., Fukuoka (Japan). Faculty of Engineering; Abe, Hiroaki; Naramoto, Hiroshi

    1997-03-01

    Single crystals of MgAl{sub 2}O{sub 4} were irradiated concurrently with a homogeneous ion beam and a focused electron beam in TEM-accelerator facilities to get insight into the concurrent irradiation effects with ionization and displacements. Various kinds of 30 or 300 keV ions (He{sup +}, O{sup +}, Mg{sup +}, Ar{sup +} and Xe{sup +}) and 200 keV or 1 MeV electrons were used to provide a wide range of nuclear (S{sub n}) and ionizing (S{sub e}) stopping powers. Dislocation loops were formed both inside and outside the electron beam at 870 K under concurrent irradiation with 30 keV ions (He{sup +}, Ar{sup +} and Xe{sup +}) and 1 MeV electrons. In the case of irradiation with 300 keV ions and 200 keV electrons, on the other hand, a preferential formation of voids or bubbles and a suppressive formation of dislocation loops were observed inside the electron beam. On the basis of these results, we pointed out the importance of the nuclear stopping power which causes the diffusion of cations toward the outside of the focused electron beam. (author)

  14. On the formation of energy policies towards 2020: Challenges in the Swedish industrial and building sectors

    International Nuclear Information System (INIS)

    Thollander, Patrik; Rohdin, Patrik; Moshfegh, Bahram

    2012-01-01

    The impact of global climate change due to increased emissions of greenhouse gases emissions which in turn is a consequence of in particular, the use of fossil fuels, has made EU decision makers to act decisively, e.g. the EU 2020 primary energy target of reducing primary energy use with 20% from 2005 to 2020. The aim of this paper is to present major challenges related to the development and formation of energy policies towards the Swedish industrial and building sector in order to fulfill the EU 2020 primary energy target. This paper is approaching the presented challenges by introducing the theory of Asymmetric Energy Policy Shocks (AEPSs), and addresses some key challenges which are of particular relevance for the fulfilment of the EU 2020 primary energy target for Member States like Sweden which from an energy end-use perspective substantially differs from the EU-25's energy end-use structure. In conclusion, overcoming AEPSs, and moving towards a more Long-Term Energy Policy Approach (LTEPA) will be of key importance for individual Member States, if the 2020 primary energy target is to be fulfilled. - Highlights: ► The paper presents major challenges in regard to the formation of Swedish energy policy for the industry and building sectors. ► The theory of Asymmetric Energy Policy Shocks is introduced. ► Regional differences are important to take into account when designing energy policies for the industry and building sectors.

  15. Formation energies of local pairs in fullerene isomer mixtures

    International Nuclear Information System (INIS)

    Solecki, J.

    1996-01-01

    It is well-known that the alkali metal-doped fullerides are superconductors of type II. There were so far many trials to explain the pairing mechanism in the superconducting fullerides. A description of the superconducting mechanism in terms of the so-called local pair model has been proposed in this note. A purely electronic interaction was also considered within the resonating valence bond model (RVB). In fact, other models were not able to explain exactly why superconductivity appears for the stoichiometry of A 3 C 60 in the alkali metal-doped fullerides. An exception of this rule is, e.g., Ca 5 C 60 which is a superconductor with T c = 8.4 K. However, measurements show that electronic structures near the Fermi level of the A 3 C 60 (A = K, Rb) as well as the Ca 5 C 60 superconductors are remarkably similar although their charge carriers form energy bands of different character. Therefore, the results obtained for the stoichiometry A 3 C 60 can roughly refer to the Ca 5 C 60 case as well. (orig.)

  16. Formation of large target residues in intermediate energy nuclear collisions

    International Nuclear Information System (INIS)

    Loveland, W.; Aleklett, K.; Sihver, L.; Xu, Z.; Seaborg, G.T.

    1987-04-01

    We have used radiochemical techniques to measure the yields, angular distributions and velocity spectra of the large (A/sub frag/ ≥ 2/3 A/sub tgt/) target residues from the fragmentation of 197 Au by intermediate energy 12 C, 20 Ne, 32 S, 40 Ar, 84 Kr, and 139 La projectiles. The fragment moving frame angular distributions are asymmetric for the lighter projectiles (C-Ar). The fragment velocity spectra are Maxwellian for the Kr induced reactions and non-Maxwellian for the reactions induced by the lighter ions. We interpret these results in terms of a change in the dominant fragment production mechanism(s) from one(s) involving a fast non-equilibrium process for the lighter ions to a slow, equilibrium process for Kr. Comparison of the measured yields and angular distributions with calculations made using a Boltzmann transport equation with appropriate modifications for Pauli blocking, etc., show excellent agreement between data and theory. 12 refs., 12 figs

  17. Mice deficient in ribosomal protein S6 phosphorylation suffer from muscle weakness that reflects a growth defect and energy deficit.

    Directory of Open Access Journals (Sweden)

    Igor Ruvinsky

    Full Text Available BACKGROUND: Mice, whose ribosomal protein S6 cannot be phosphorylated due to replacement of all five phosphorylatable serine residues by alanines (rpS6(P-/-, are viable and fertile. However, phenotypic characterization of these mice and embryo fibroblasts derived from them, has established the role of these modifications in the regulation of the size of several cell types, as well as pancreatic beta-cell function and glucose homeostasis. A relatively passive behavior of these mice has raised the possibility that they suffer from muscle weakness, which has, indeed, been confirmed by a variety of physical performance tests. METHODOLOGY/PRINCIPAL FINDINGS: A large variety of experimental methodologies, including morphometric measurements of histological preparations, high throughput proteomic analysis, positron emission tomography (PET and numerous biochemical assays, were used in an attempt to establish the mechanism underlying the relative weakness of rpS6(P-/- muscles. Collectively, these experiments have demonstrated that the physical inferiority appears to result from two defects: a a decrease in total muscle mass that reflects impaired growth, rather than aberrant differentiation of myofibers, as well as a diminished abundance of contractile proteins; and b a reduced content of ATP and phosphocreatine, two readily available energy sources. The abundance of three mitochondrial proteins has been shown to diminish in the knockin mouse. However, the apparent energy deficiency in this genotype does not result from a lower mitochondrial mass or compromised activity of enzymes of the oxidative phosphorylation, nor does it reflect a decline in insulin-dependent glucose uptake, or diminution in storage of glycogen or triacylglycerol (TG in the muscle. CONCLUSIONS/SIGNIFICANCE: This study establishes rpS6 phosphorylation as a determinant of muscle strength through its role in regulation of myofiber growth and energy content. Interestingly, a similar

  18. PBP1a-deficiency causes major defects in cell division, growth and biofilm formation by Streptococcus mutans.

    Directory of Open Access Journals (Sweden)

    Zezhang T Wen

    Full Text Available Streptococcus mutans, a key etiological agent of human dental caries, lives almost exclusively on the tooth surface in plaque biofilms and is known for its ability to survive and respond to various environmental insults, including low pH, and antimicrobial agents from other microbes and oral care products. In this study, a penicillin-binding protein (PBP1a-deficient mutant, strain JB467, was generated by allelic replacement mutagenesis and analyzed for the effects of such a deficiency on S. mutans' stress tolerance response and biofilm formation. Our results so far have shown that PBP1a-deficiency in S. mutans affects growth of the deficient mutant, especially at acidic and alkaline pHs. As compared to the wild-type, UA159, the PBP1a-deficient mutant, JB467, had a reduced growth rate at pH 6.2 and did not grow at all at pH 8.2. Unlike the wild-type, the inclusion of paraquat in growth medium, especially at 2 mM or above, significantly reduced the growth rate of the mutant. Acid killing assays showed that the mutant was 15-fold more sensitive to pH 2.8 than the wild-type after 30 minutes. In a hydrogen peroxide killing assay, the mutant was 16-fold more susceptible to hydrogen peroxide (0.2%, w/v after 90 minutes than the wild-type. Relative to the wild-type, the mutant also had an aberrant autolysis rate, indicative of compromises in cell envelope integrity. As analyzed using on 96-well plate model and spectrophotometry, biofilm formation by the mutant was decreased significantly, as compared to the wild-type. Consistently, Field Emission-SEM analysis also showed that the PBP1a-deficient mutant had limited capacity to form biofilms. TEM analysis showed that PBP1a mutant existed primarily in long rod-like cells and cells with multiple septa, as compared to the coccal wild-type. The results presented here highlight the importance of pbp1a in cell morphology, stress tolerance, and biofilm formation in S. mutans.

  19. Determination of Gibbs energies of formation in aqueous solution using chemical engineering tools.

    Science.gov (United States)

    Toure, Oumar; Dussap, Claude-Gilles

    2016-08-01

    Standard Gibbs energies of formation are of primary importance in the field of biothermodynamics. In the absence of any directly measured values, thermodynamic calculations are required to determine the missing data. For several biochemical species, this study shows that the knowledge of the standard Gibbs energy of formation of the pure compounds (in the gaseous, solid or liquid states) enables to determine the corresponding standard Gibbs energies of formation in aqueous solutions. To do so, using chemical engineering tools (thermodynamic tables and a model enabling to predict activity coefficients, solvation Gibbs energies and pKa data), it becomes possible to determine the partial chemical potential of neutral and charged components in real metabolic conditions, even in concentrated mixtures. Copyright © 2016 Elsevier Ltd. All rights reserved.

  20. First-principles study of point defects in CePO{sub 4} monazite

    Energy Technology Data Exchange (ETDEWEB)

    Yi, Yong; Zhao, Xiaofeng [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010 (China); Teng, Yuancheng, E-mail: tyc239@163.com [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010 (China); Bi, Beng [Joint Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang 621010 (China); Wang, Lili [Institute of Computer Application, China Academy of Engineering Physics, Mianyang 621900 (China); Wu, Lang; Zhang, Kuibao [State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, Southwest University of Science and Technology, Mianyang 621010 (China)

    2016-12-15

    CePO{sub 4} 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 CePO{sub 4} crystals, along with the examination of their defect formation energies and effect of the defect concentrations. This study focused on building a fully-relaxed CePO{sub 4} 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.

  1. Challenges in analysing and visualizing large-scale molecular dynamics simulations: domain and defect formation in lung surfactant monolayers

    International Nuclear Information System (INIS)

    Mendez-Villuendas, E; Baoukina, S; Tieleman, D P

    2012-01-01

    Molecular dynamics simulations have rapidly grown in size and complexity, as computers have become more powerful and molecular dynamics software more efficient. Using coarse-grained models like MARTINI system sizes of the order of 50 nm × 50 nm × 50 nm can be simulated on commodity clusters on microsecond time scales. For simulations of biological membranes and monolayers mimicking lung surfactant this enables large-scale transformation and complex mixtures of lipids and proteins. Here we use a simulation of a monolayer with three phospholipid components, cholesterol, lung surfactant proteins, water, and ions on a ten microsecond time scale to illustrate some current challenges in analysis. In the simulation, phase separation occurs followed by formation of a bilayer fold in which lipids and lung surfactant protein form a highly curved structure in the aqueous phase. We use Voronoi analysis to obtain detailed physical properties of the different components and phases, and calculate local mean and Gaussian curvatures of the bilayer fold.

  2. Birth Defects

    Science.gov (United States)

    A birth defect is a problem that happens while a baby is developing in the mother's body. Most birth defects happen during the first 3 months of ... in the United States is born with a birth defect. A birth defect may affect how the ...

  3. Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory

    International Nuclear Information System (INIS)

    Szállás, A.; Szász, K.; Trinh, X. T.; Son, N. T.; Janzén, E.; Gali, A.

    2014-01-01

    We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels, and hyperfine tensors of the nitrogen split interstitial defect. The calculated hyperfine tensors may provide useful fingerprint of this defect for electron paramagnetic resonance measurement.

  4. Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Szállás, A., E-mail: szallas.attila@wigner.mta.hu [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Szász, K. [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Institute of Physics, Eötvös University, Pázmány Péter sétány 1/A, H-1117 Budapest (Hungary); Trinh, X. T.; Son, N. T.; Janzén, E. [Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping (Sweden); Gali, A., E-mail: gali.adam@wigner.mta.hu [Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O. Box 49, H-1525 Budapest (Hungary); Department of Atomic Physics, Budapest University of Technology and Economics, Budafoki út 8, H-1111 Budapest (Hungary)

    2014-09-21

    We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels, and hyperfine tensors of the nitrogen split interstitial defect. The calculated hyperfine tensors may provide useful fingerprint of this defect for electron paramagnetic resonance measurement.

  5. Diagrams of the variations in the free energy of formation of metallic compounds (1960); Diagrammes de variations d'energie libre de formation des composes metalliques (1960)

    Energy Technology Data Exchange (ETDEWEB)

    Darras, R; Loriers, H [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1960-07-01

    The variations in the standard free energy {delta}G produced during the formation of the principal simple metallic compounds have been calculated as a function of the temperature from recently published data, and are presented in convenient diagram form. Their usefulness in metallurgy is illustrated by some possible applications. (author) [French] Les variations d'energie libre standard {delta}G intervenant lors de la formation des principaux composes metalliques simples ont ete calculees, en fonction de la temperature, d'apres les donnees recentes de la litterature et rassemblees sous forme de diagrammes d'utilisation commode. Leur interet certain en metallurgie est concretise par quelques exemples d'applications possibles. (auteur)

  6. Reconstruction of a Marjolin Ulcer Defect of the Scalp Invading Brain and Causing Brain Abscess Formation Using Free Latissimus Dorsi Flap.

    Science.gov (United States)

    Tenekeci, Goktekin; Sari, Alper; Hamzaoglu, Vural; Ozalp, Hakan

    2017-07-01

    Marjolin ulcers are known as aggressive malignant tumors that mostly arise over chronic wounds and cutaneous scars. Brain abscess is a serious medical condition that requires surgical drainage along with antibiotic treatment. Here, we report a case with a Marjolin ulcer located over the right parietal bone with intracranial abscess formation along with tumor invasion into brain parenchyma. This patient was a 64-year-old man and had a 4 × 4 cm open wound on his scalp from which a purulent discharge was coming. This wound required surgical excision with security margins, resection of bone, evacuation of the cystic cavity, and excision of the walls of the cystic cavity, which were invaded by the tumor. Duraplasty and reconstruction of the defect with a free lattisimus dorsi flap are performed. To the best of our knowledge, the case reported here is unique because of the formation of brain abscess in the background of a long-lasting Marjolin ulcer invading brain parenchyma. It must be remembered that on the background of cutaneous scars located over the scalp, a Marjolin ulcer may develop, and if left untreated, tumor cells may invade even the brain parenchyma. Long-term asymptomatic brain infections may also accompany the given scenario, and complicate differential diagnosis.

  7. Atomic defects and doping of monolayer NbSe2

    OpenAIRE

    Nguyen, Lan; Komsa, Hannu-Pekka; Khestanova, Ekaterina; Kashtiban, Reza J; Peters, Jonathan J.P.; Lawlor, Sean; Sanchez, Ana M.; Sloan, Jeremy; Gorbachev, Roman; Grigorieva, Irina; Krasheninnikov, Arkady V.; Haigh, Sarah

    2017-01-01

    We have investigated the structure of atomic defects within monolayer NbSe2 encapsulated in graphene by combining atomic resolution transmission electron microscope imaging, density functional theory (DFT) calculations, and strain mapping using geometric phase analysis. We demonstrate the presence of stable Nb and Se monovacancies in monolayer material and reveal that Se monovacancies are the most frequently observed defects, consistent with DFT calculations of their formation energy. We reve...

  8. Defective bone formation and anabolic response to exogenous estrogen in mice with targeted disruption of endothelial nitric oxide synthase.

    Science.gov (United States)

    Armour, K E; Armour, K J; Gallagher, M E; Gödecke, A; Helfrich, M H; Reid, D M; Ralston, S H

    2001-02-01

    Nitric oxide (NO) is a pleiotropic signaling molecule that is produced by bone cells constitutively and in response to diverse stimuli such as proinflammatory cytokines, mechanical strain, and sex hormones. Endothelial nitric oxide synthase (eNOS) is the predominant NOS isoform expressed in bone, but its physiological role in regulating bone metabolism remains unclear. Here we studied various aspects of bone metabolism in female mice with targeted disruption of the eNOS gene. Mice with eNOS deficiency (eNOS KO) had reduced bone mineral density, and cortical thinning when compared with WT controls and histomorphometric analysis of bone revealed profound abnormalities of bone formation, with reduced osteoblast numbers, surfaces and mineral apposition rate. Studies in vitro showed that osteoblasts derived from eNOS KO mice had reduced rates of growth when compared with WT and were less well differentiated as reflected by lower levels of alkaline phosphatase activity. Mice with eNOS deficiency lost bone normally following ovariectomy but exhibited a significantly blunted anabolic response to high dose exogenous estrogen. We conclude that the eNOS pathway plays an essential role in regulating bone mass and bone turnover by modulating osteoblast function.

  9. On the Role of Minor Branches, Energy Dissipation, and Small Defects in the Transient Response of Transmission Mains

    Directory of Open Access Journals (Sweden)

    Silvia Meniconi

    2018-02-01

    Full Text Available In the last decades several reliable technologies have been proposed for fault detection in water distribution networks (DNs, whereas there are some limitations for transmission mains (TMs. For TM inspection, the most common fault detection technologies are of inline types—with sensors inserted into the pipelines—and then more expensive with respect to those used in DNs. An alternative to in-line sensors is given by transient test-based techniques (TTBTs, where pressure waves are injected in pipes “to explore” them. On the basis of the results of some tests, this paper analyses the relevance of the system configuration, energy dissipation phenomena, and pipe material characteristics in the transient behavior of a real TM. With this aim, a numerical model has been progressively refined not only in terms of the governing equations but also by including a more and more realistic representation of the system layout and taking into account the actual functioning conditions. As a result, the unexpected role of the minor branches—i.e., pipes with a length smaller than the 1% of the length of the main pipe—is pointed out and a preliminary criterion for the system skeletonization is offered. Moreover, the importance of both unsteady friction and viscoelasticity is evaluated as well as the remarkable effects of small defects is highlighted.

  10. Simulating the formation and evolution of galaxies: multi-phase description of the interstellar medium, star formation, and energy feedback

    Science.gov (United States)

    Merlin, E.; Chiosi, C.

    2007-10-01

    Context: Modelling the gaseous component of the interstellar medium (ISM) by Smoothed Particles Hydrodynamics in N-Body simulations (NB-TSPH) is still very crude when compared to the complex real situation. In the real ISM, many different and almost physically decoupled components (phases) coexist for long periods of time, and since they spread over wide ranges of density and temperature, they cannot be correctly represented by a unique continuous fluid. This would influence star formation which is thought to take place in clumps of cold, dense, molecular clouds, embedded in a warmer, neutral medium, that are almost freely moving throughout the tenuous hot ISM. Therefore, assuming that star formation is simply related to the gas content without specifying the component in which this is both observed and expected to occur may not be physically sound. Aims: We consider a multi-phase representation of the ISM in NB-TSPH simulations of galaxy formation and evolution with particular attention to the case of early-type galaxies. Methods: Cold gas clouds are described by the so-called sticky particles algorithm. They can freely move throughout the hot ISM medium; stars form within these clouds and the mass exchange among the three baryonic phases (hot gas, cold clouds, stars) is governed by radiative and Compton cooling and energy feedback by supernova (SN) explosions, stellar winds, and UV radiation. We also consider thermal conduction, cloud-cloud collisions, and chemical enrichment. Results: Our model agrees with and improves upon previous studies on the same subject. The results for the star formation rate agree with recent observational data on early-type galaxies. Conclusions: These models lend further support to the revised monolithic scheme of galaxy formation, which has recently been strengthened by high redshift data leading to the so-called downsizing and top-down scenarios.

  11. In Vitro Effects of Sports and Energy Drinks on Streptococcus mutans Biofilm Formation and Metabolic Activity.

    Science.gov (United States)

    Vinson, LaQuia A; Goodlett, Amy K; Huang, Ruijie; Eckert, George J; Gregory, Richard L

    2017-09-15

    Sports and energy drinks are being increasingly consumed and contain large amounts of sugars, which are known to increase Streptococcus mutans biofilm formation and metabolic activity. The purpose of this in vitro study was to investigate the effects of sports and energy drinks on S. mutans biofilm formation and metabolic activity. S. mutans UA159 was cultured with and without a dilution (1:3 ratio) of a variety of sports and energy drinks in bacterial media for 24 hours. The biofilm was washed, fixed, and stained. Biofilm growth was evaluated by reading absorbance of the crystal violet. Biofilm metabolic activity was measured by the biofilm-reducing XTT to a water-soluble orange compound. Gatorade Protein Recovery Shake and Starbucks Doubleshot Espresso Energy were found to significantly increase biofilm (30-fold and 22-fold, respectively) and metabolic activity (2-fold and 3-fold, respectively). However, most of the remaining drinks significantly inhibited biofilm growth and metabolic activity. Several sports and energy drinks, with sugars or sugar substitutes as their main ingredients inhibited S. mutans biofilm formation. Among the drinks evaluated, Gatorade Protein Recovery Chocolate Shake and Starbucks Doubleshot Energy appear to have cariogenic potential since they increased the biofilm formation and metabolic activity of S. mutans.

  12. Formation of nanostructures on HOPG surface in presence of surfactant atom during low energy ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Ranjan, M., E-mail: ranjanm@ipr.res.in; Joshi, P.; Mukherjee, S.

    2016-07-15

    Low energy ions beam often develop periodic patterns on surfaces under normal or off-normal incidence. Formation of such periodic patterns depends on the substrate material, the ion beam parameters, and the processing conditions. Processing conditions introduce unwanted contaminant atoms, which also play strong role in pattern formation by changing the effective sputtering yield of the material. In this work we have analysed the effect of Cu, Fe and Al impurities introduced during low energy Ar{sup +} ion irradiation on HOPG substrate. It is observed that by changing the species of foreign atoms the surface topography changes drastically. The observed surface topography is co-related with the modified sputtering yield of HOPG. Presence of Cu and Fe amplify the effective sputtering yield of HOPG, so that the required threshold for the pattern formation is achieved with the given fluence, whereas Al does not lead to any significant change in the effective yield and hence no pattern formation occurs.

  13. Gravitational collapse of dark energy field configurations and supermassive black hole formation

    International Nuclear Information System (INIS)

    Jhalani, V.; Kharkwal, H.; Singh, A.

    2016-01-01

    Dark energy is the dominant component of the total energy density of our Universe. The primary interaction of dark energy with the rest of the Universe is gravitational. It is therefore important to understand the gravitational dynamics of dark energy. Since dark energy is a low-energy phenomenon from the perspective of particle physics and field theory, a fundamental approach based on fields in curved space should be sufficient to understand the current dynamics of dark energy. Here, we take a field theory approach to dark energy. We discuss the evolution equations for a generic dark energy field in curved space-time and then discuss the gravitational collapse for dark energy field configurations. We describe the 3 + 1 BSSN formalism to study the gravitational collapse of fields for any general potential for the fields and apply this formalism to models of dark energy motivated by particle physics considerations. We solve the resulting equations for the time evolution of field configurations and the dynamics of space-time. Our results show that gravitational collapse of dark energy field configurations occurs and must be considered in any complete picture of our Universe. We also demonstrate the black hole formation as a result of the gravitational collapse of the dark energy field configurations. The black holes produced by the collapse of dark energy fields are in the supermassive black hole category with the masses of these black holes being comparable to the masses of black holes at the centers of galaxies.

  14. Gravitational collapse of dark energy field configurations and supermassive black hole formation

    Energy Technology Data Exchange (ETDEWEB)

    Jhalani, V.; Kharkwal, H.; Singh, A., E-mail: anupamsingh.iitk@gmail.com [L. N. Mittal Institute of Information Technology, Physics Department (India)

    2016-11-15

    Dark energy is the dominant component of the total energy density of our Universe. The primary interaction of dark energy with the rest of the Universe is gravitational. It is therefore important to understand the gravitational dynamics of dark energy. Since dark energy is a low-energy phenomenon from the perspective of particle physics and field theory, a fundamental approach based on fields in curved space should be sufficient to understand the current dynamics of dark energy. Here, we take a field theory approach to dark energy. We discuss the evolution equations for a generic dark energy field in curved space-time and then discuss the gravitational collapse for dark energy field configurations. We describe the 3 + 1 BSSN formalism to study the gravitational collapse of fields for any general potential for the fields and apply this formalism to models of dark energy motivated by particle physics considerations. We solve the resulting equations for the time evolution of field configurations and the dynamics of space-time. Our results show that gravitational collapse of dark energy field configurations occurs and must be considered in any complete picture of our Universe. We also demonstrate the black hole formation as a result of the gravitational collapse of the dark energy field configurations. The black holes produced by the collapse of dark energy fields are in the supermassive black hole category with the masses of these black holes being comparable to the masses of black holes at the centers of galaxies.

  15. Depth profiles of defects in Ar-iondashirradiated steels determined by a least-squares fit of S parameters from variable-energy positron annihilation

    Science.gov (United States)

    Aruga, Takeo; Takamura, Saburo; Nakata, Kiyotomo; Ito, Yasuo

    1995-01-01

    Using a new method for reconstructing the depth profile of defects in an iondashirradiated sample by using slow positrons, the depth profiles of vacancy-type defects in 316 stainless steel samples, irradiated with 250 keV Ar ions to a dose of 7.5 × 10 19 m -2 at room temperature, have been calculated from Doppler-broadening S parameters measured as a function of positron energies up to 16 keV. Without assuming any type of shape for the defect profiles, such as Gaussian, the defect profiling is done using a least-squares fitting method. The resulting profile suggests that in as-irradiated 316 stainless steel samples with lower carbon content, the defect distribution peaks at a depth four times larger than that of the ion range. After annealing at a high temperature of 1253 K for 0.5 h, the fitted profile shows that the peak around the average ion range is highly enhanced. While in the steel added with 0.3 wt% titanium, the profile exhibits almost no peak after annealing at 1073 K. The results indicate that the radiationdashproduced vacancy clusters are stabilized by the implanted Ar atoms more effectively in the Ti-free steel than in the Ti-added steel.

  16. Seasonal Deep Aquifer Thermal Energy Storage in the Gassum Sandstone Formation

    DEFF Research Database (Denmark)

    Holmslykke, H.D.H.; Kjøller, C.; Fabricius, Ida Lykke

    Seasonal storage of excess heat in hot deep aquifers is considered to optimise the usage of commonly available energy sources. The potential chemical reactions caused by heating the Gassum Sandstone Formation to up to 150°C is investigated by core flooding experiments combined with petrographic...... analysis and geochemical modelling. Synthetic formation water is injected into two sets of Gassum Formation samples at 25°C, 50°C (reservoir temperature), 100°C and 150°C with a velocity of 0.05 PV/hr and 0.1 PV/hr, respectively. A significant increase in the aqueous concentration of silicium and iron...

  17. A first principles study of native defects in alpha-quartz

    CERN Document Server

    Roma, G

    2003-01-01

    We present a study of several neutral and charged oxygen and silicon defects in alpha-quartz. We performed plane waves pseudopotential calculations in the framework of density functional theory in the local density approximation. We will show the structures that we obtained for vacancies and interstitials in several charge states and the corresponding formation energies. We discuss the reciprocal dependence of formation energies of charged defects (and thus concentrations) and the electron chemical potential on each other and we determine the latter by iterative self-consistent solution of the equation imposing charge neutrality. Results on defect concentrations, their dependence on oxygen partial pressure, and self-doping effects are presented.

  18. Using Ab-Initio Calculations to Appraise Stm-Based - and Kink-Formation Energies

    Science.gov (United States)

    Feibelman, Peter J.

    2001-03-01

    Ab-initio total energies can and should be used to test the typically model-dependent results of interpreting STM morphologies. The benefits of such tests are illustrated here by ab-initio energies of step- and kink-formation on Pb and Pt(111) which show that the STM-based values of the kink energies must be revised. On Pt(111), the computed kink-energies for (100)- and (111)-microfacet steps are about 0.25 and 0.18 eV. These results imply a specific ratio of formation energies for the two step types, namely 1.14, in excellent agreement with experiment. If kink-formation actually cost the same energy on the two step types, an inference drawn from scanning probe observations of step wandering,(M. Giesen et al., Surf. Sci. 366, 229(1996).) this ratio ought to be 1. In the case of Pb(111), though computed energies to form (100)- and (111)-microfacet steps agree with measurement, the ab-initio kink-formation energies for the two step types, 41 and 60 meV, are 40-50% below experimental values drawn from STM images.(K. Arenhold et al., Surf. Sci. 424, 271(1999).) The discrepancy results from interpreting the images with a step-stiffness vs. kink-energy relation appropriate to (100) but not (111) surfaces. Good agreement is found when proper account of the trigonal symmetry of Pb(111) is taken in reinterpreting the step-stiffness data.

  19. Phosphorescence as a probe of exciton formation and energy transfer in organic light emitting diodes

    International Nuclear Information System (INIS)

    Baldo, M.; Segal, M.

    2004-01-01

    The development of highly efficient phosphorescent molecules has approximately quadrupled the quantum efficiency of organic light emitting devices (OLEDs). By harnessing triplet as well as singlet excitons, efficient molecular phosphorescence has also enabled novel studies of exciton physics in organic semiconductors. In this review, we will summarize recent progress in understanding exciton formation and energy transfer using phosphorescent molecular probes. Particular emphasis is given to two topics of current interest: energy transfer in blue phosphorescent OLEDs, and quantifying the formation ratio of singlet to triplet excitons in small-molecular weight materials and polymers. (orig.)

  20. Mass and energy deposition effects of implanted ions on solid sodium formate

    Energy Technology Data Exchange (ETDEWEB)

    Wang Xiangqin E-mail: clshao@mail.ipp.ac.cn; Shao Chunlin; Yao Jianming; Yu Zengliang

    2000-07-01

    Solid sodium formate was implanted by low energy N{sup +}, H{sup +}, and Ar{sup +} ions. Measured with electron paramagnetic resonance (EPR) and Fourier-transform infrared (FT-IR), it was observed that new -CH{sub 2}-, -CH{sub 3}- groups and COO{sup -} radical ion were produced in the implanted sodium formate. Analyzing with the highly sensitive ninhydrin reaction, it was found that a new -NH{sub 2} functional group was formed upon N{sup +} ion implantation, and its yield increased along with implantation dose but decreased with the ion's energy.

  1. Energy consumption estimation for greenhouse gas separation processes by clathrate hydrate formation

    International Nuclear Information System (INIS)

    Tajima, Hideo; Yamasaki, Akihiro; Kiyono, Fumio

    2004-01-01

    The process energy consumption was estimated for gas separation processes by the formation of clathrate hydrates. The separation process is based on the equilibrium partition of the components between the gaseous phase and the hydrate phase. The separation and capturing processes of greenhouse gases were examined in this study. The target components were hydrofluorocarbon (HFC-134a) from air, sulfur hexafluoride (SF 6 ) from nitrogen, and CO 2 from flue gas. Since these greenhouse gases would form hydrates under much lower pressure and higher temperature conditions than the accompanying components, the effective capturing of the greenhouse gases could be achieved by using hydrate formation. A model separation process for each gaseous mixture was designed from the basis of thermodynamics, and the process energy consumption was estimated. The obtained results were then compared with those for conventional separation processes such as liquefaction separation processes. For the recovery of SF 6 , the hydrate process is preferable to liquefaction process in terms of energy consumption. On the other hand, the liquefaction process consumes less energy than the hydrate process for the recovery of HFC-134a. The capturing of CO 2 by the hydrate process from a flue gas will consume a considerable amount of energy; mainly due to the extremely high pressure conditions required for hydrate formation. The influences of the operation conditions on the heat of hydrate formation were elucidated by sensitivity analysis. The hydrate processes for separating these greenhouse gases were evaluated in terms of reduction of global warming potential (GWP)

  2. Fragment formation in GeV-energy proton and light heavy-ion induced reactions

    International Nuclear Information System (INIS)

    Murakami, T.; Haga, M.; Haseno, M.

    2002-01-01

    We have investigated similarities and differences among the fragment formation processes in GeV-energy light-ion and light heavy-ion induced reactions. We have newly measured inclusive and exclusive energy spectra of intermediate mass fragments (3 ≤ Z ≤ 30; IMFs) for 8-GeV 16 O and 20 Ne and 12-GeV 20 Ne induced target multifragmentations (TMFs) in order to compare them with those previously measured for 8- and 12-GeV proton induced TMFs. We fond noticeable difference in their spectrum shapes and magnitudes but all of them clearly indicate the existence of sideward-peaked components, indicating fragment formations are mainly dictated not by a incident energy per nucleon but by a total energy of the projectile. (author)

  3. Defect phase diagram for doping of Ga2O3

    OpenAIRE

    Stephan Lany

    2018-01-01

    For the case of n-type doping of β-Ga2O3 by group 14 dopants (C, Si, Ge, Sn), a defect phase diagram is constructed from defect equilibria calculated over a range of temperatures (T), O partial pressures (pO2), and dopant concentrations. The underlying defect levels and formation energies are determined from first-principles supercell calculations with GW bandgap corrections. Only Si is found to be a truly shallow donor, C is a deep DX-like (lattice relaxed donor) center, and Ge and Sn have d...

  4. Defects in dilute nitrides

    International Nuclear Information System (INIS)

    Chen, W.M.; Buyanova, I.A.; Tu, C.W.; Yonezu, H.

    2005-01-01

    We provide a brief review our recent results from optically detected magnetic resonance studies of grown-in non-radiative defects in dilute nitrides, i.e. Ga(In)NAs and Ga(Al,In)NP. Defect complexes involving intrinsic defects such as As Ga antisites and Ga i self interstitials were positively identified.Effects of growth conditions, chemical compositions and post-growth treatments on formation of the defects are closely examined. These grown-in defects are shown to play an important role in non-radiative carrier recombination and thus in degrading optical quality of the alloys, harmful to performance of potential optoelectronic and photonic devices based on these dilute nitrides. (author)

  5. Apparent activation energy for creep controlled by jog-drag and cell-formation

    International Nuclear Information System (INIS)

    Povolo, F.; Marzocca, A.J.

    1983-01-01

    The expression for the apparent activation energy for creep controlled by jog-drag and cell-formation is given in terms of the parameters of the physical model. It is shown that, in general, this energy does not coincide with that for self-diffusion. The results are applied to actual experimental data obtained in stress-relieved Zircaloy-4 at 673 K. (orig.)

  6. Strategies for Managing Massive Defects of the Foot in High-Energy Combat Injuries of the Lower Extremity

    Science.gov (United States)

    2010-01-01

    distraction osteogenesis, bone segment short- ening/rotationplasty, and fusion all have a role to play in salvaging massive bone defects in the foot...internal fixation (Fig. 3B). As a long bone, the metatarsals are also well suited for distraction lengthening. This strategy has been successfully...cuboid bone loss. (C) Oblique foot radiograph demonstrating healed cuboid bone defect. Keeling et al144 Extra- articular bone loss in the calcaneus can

  7. Adsorption, Desorption, Surface Diffusion, Lattice Defect Formation, and Kink Incorporation Processes of Particles on Growth Interfaces of Colloidal Crystals with Attractive Interactions

    Directory of Open Access Journals (Sweden)

    Yoshihisa Suzuki

    2016-07-01

    Full Text Available Good model systems are required in order to understand crystal growth processes because, in many cases, precise incorporation processes of atoms or molecules cannot be visualized easily at the atomic or molecular level. Using a transmission-type optical microscope, we have successfully observed in situ adsorption, desorption, surface diffusion, lattice defect formation, and kink incorporation of particles on growth interfaces of colloidal crystals of polystyrene particles in aqueous sodium polyacrylate solutions. Precise surface transportation and kink incorporation processes of the particles into the colloidal crystals with attractive interactions were observed in situ at the particle level. In particular, contrary to the conventional expectations, the diffusion of particles along steps around a two-dimensional island of the growth interface was not the main route for kink incorporation. This is probably due to the number of bonds between adsorbed particles and particles in a crystal; the number exceeds the limit at which a particle easily exchanges its position to the adjacent one along the step. We also found novel desorption processes of particles from steps to terraces, attributing them to the assistance of attractive forces from additionally adsorbing particles to the particles on the steps.

  8. Defect modelling

    International Nuclear Information System (INIS)

    Norgett, M.J.

    1980-01-01

    Calculations, drawing principally on developments at AERE Harwell, of the relaxation about lattice defects are reviewed with emphasis on the techniques required for such calculations. The principles of defect modelling are outlined and various programs developed for defect simulations are discussed. Particular calculations for metals, ionic crystals and oxides, are considered. (UK)

  9. Anisotropic bias dependent transport property of defective phosphorene layer

    Science.gov (United States)

    Umar Farooq, M.; Hashmi, Arqum; Hong, Jisang

    2015-01-01

    Phosphorene is receiving great research interests because of its peculiar physical properties. Nonetheless, no systematic studies on the transport properties modified due to defects have been performed. Here, we present the electronic band structure, defect formation energy and bias dependent transport property of various defective systems. We found that the defect formation energy is much less than that in graphene. The defect configuration strongly affects the electronic structure. The band gap vanishes in single vacancy layers, but the band gap reappears in divacancy layers. Interestingly, a single vacancy defect behaves like a p-type impurity for transport property. Unlike the common belief, we observe that the vacancy defect can contribute to greatly increasing the current. Along the zigzag direction, the current in the most stable single vacancy structure was significantly increased as compared with that found in the pristine layer. In addition, the current along the armchair direction was always greater than along the zigzag direction and we observed a strong anisotropic current ratio of armchair to zigzag direction. PMID:26198318

  10. Diagrams of the variations in the free energy of formation of metallic compounds (1960)

    International Nuclear Information System (INIS)

    Darras, R.; Loriers, H.

    1960-01-01

    The variations in the standard free energy ΔG produced during the formation of the principal simple metallic compounds have been calculated as a function of the temperature from recently published data, and are presented in convenient diagram form. Their usefulness in metallurgy is illustrated by some possible applications. (author) [fr

  11. Energy expenditure and bone formation share a common sensitivity to AP-1 transcription in the hypothalamus

    DEFF Research Database (Denmark)

    Rowe, Glenn C; Vialou, Vincent; Sato, Kazusa

    2012-01-01

    ) whether these effects were due to antagonism to AP1. Our results show that stereotactic injection of an adeno-associated virus vector to restrict overexpression of ¿FosB to the ventral hypothalamus of wildtype mice induced a profound increase in both energy expenditure and bone formation and bone mass...

  12. Estimates of Gibbs free energies of formation of chlorinated aliphatic compounds

    NARCIS (Netherlands)

    Dolfing, Jan; Janssen, Dick B.

    1994-01-01

    The Gibbs free energy of formation of chlorinated aliphatic compounds was estimated with Mavrovouniotis' group contribution method. The group contribution of chlorine was estimated from the scarce data available on chlorinated aliphatics in the literature, and found to vary somewhat according to the

  13. Nutrient or energy limitation on egg formation: a feeding experiment in great tits

    NARCIS (Netherlands)

    Nager, R.G.; Ruegger, C.; Van Noordwijk, A.J.

    1997-01-01

    1. We tested the hypothesis that protein availability rather than energy availability constrains egg formation in great tits (Parus major L.) by providing them with two food supplements of different protein content in the prelaying and laying period of 1991 and 1992. 2. Timing of breeding, clutch

  14. Gibbs free energy of formation of liquid lanthanide-bismuth alloys

    International Nuclear Information System (INIS)

    Sheng Jiawei; Yamana, Hajimu; Moriyama, Hirotake

    2001-01-01

    The linear free energy relationship developed by Sverjensky and Molling provides a way to predict Gibbs free energies of liquid Ln-Bi alloys formation from the known thermodynamic properties of aqueous trivalent lanthanides (Ln 3(5(6+ ). The Ln-Bi alloys are divided into two isostructural families named as the LnBi 2 (Ln=La, Ce, Pr, Nd and Pm) and LnBi (Ln=Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb). The calculated Gibbs free energy values are well agreed with experimental data

  15. Nanocarbon: Defect Architectures and Properties

    Science.gov (United States)

    Vuong, Amanda

    V6 hexavacancy variant, where six sp3 carbon atoms sit midway between two carbon layers and bond to both, is substantially more stable than any other vacancy aggregate in AA stacked layers. Chapter 5 presents the results of ab initio DFT calculations performed to investigate the wormhole and mezzanine defect that were identified in chapter 4 and the ramp defect discovered by Trevethan et al.. DFT calculations were performed on these defects in twisted bilayer graphene. From the investigation of vacancy complexes in twisted bilayer graphene, it is found that vacancy complexes are unstable in the twisted region and are more favourable in formation energy when the stacking arrangement is close to AA or AB stacking. It has also been discovered that the ramp defect is more stable in the twisted bilayer graphene compared to the mezzanine defect. Chapter 6 presents the results of ab initio DFT calculations performed to investigate a form of extending defect, prismatic edge dislocation. Suarez-Martinez et al.'s research suggest the armchair core is disconnected from any other layer, whilst the zigzag core is connected. In the investigation here, the curvature of the mezzanine defect allows it to swing between the armchair, zigzag and Klein in the AA stacking. For the AB stacking configuration, the armchair and zigzag core are connected from any other layer. Chapter 7 present results of MD simulations using the adaptive intermolecular reactive empirical bond order (AIREBO) potential to investigate the dimensional change of graphite due to the formation of vacancies present in a single crystal. It has been identified that there is an expansion along the c-axis, whilst a contraction along the a- and b- axes due to the coalescence of vacancy forming in-plane and between the layers. The results here are in good agreement with experimental studies of low temperature irradiation. The final chapter gives conclusions to this work.

  16. N+ ion-implantation-induced defects in ZnO studied with a slow positron beam

    International Nuclear Information System (INIS)

    Chen, Z Q; Sekiguchi, T; Yuan, X L; Maekawa, M; Kawasuso, A

    2004-01-01

    Undoped ZnO single crystals were implanted with multiple-energy N + ions ranging from 50 to 380 keV with doses from 10 12 to 10 14 cm -2 . Positron annihilation measurements show that vacancy defects are introduced in the implanted layers. The concentration of the vacancy defects increases with increasing ion dose. The annealing behaviour of the defects can be divided into four stages, which correspond to the formation and recovery of large vacancy clusters and the formation and disappearance of vacancy-impurity complexes, respectively. All the implantation-induced defects are removed by annealing at 1200 deg. C. Cathodoluminescence measurements show that the ion-implantation-induced defects act as nonradiative recombination centres to suppress the ultraviolet (UV) emission. After annealing, these defects disappear gradually and the UV emission reappears, which coincides with positron annihilation measurements. Hall measurements reveal that after N + implantation, the ZnO layer still shows n-type conductivity

  17. Advanced Horizontal Well Recirculation Systems for Geothermal Energy Recovery in Sedimentary and Crystalline Formations

    Energy Technology Data Exchange (ETDEWEB)

    Bruno, Mike S. [Terralog Technologies USA, Inc., Calgary (Canada); Detwiler, Russell L. [Terralog Technologies USA, Inc., Calgary (Canada); Lao, Kang [Terralog Technologies USA, Inc., Calgary (Canada); Serajian, Vahid [Terralog Technologies USA, Inc., Calgary (Canada); Elkhoury, Jean [Terralog Technologies USA, Inc., Calgary (Canada); Diessl, Julia [Terralog Technologies USA, Inc., Calgary (Canada); White, Nicky [Terralog Technologies USA, Inc., Calgary (Canada)

    2012-12-13

    There is increased recognition that geothermal energy resources are more widespread than previously thought, with potential for providing a significant amount of sustainable clean energy worldwide. Recent advances in drilling, completion, and production technology from the oil and gas industry can now be applied to unlock vast new geothermal resources, with some estimates for potential electricity generation from geothermal energy now on the order of 2 million megawatts. The primary objectives of this DOE research effort are to develop and document optimum design configurations and operating practices to produce geothermal power from hot permeable sedimentary and crystalline formations using advanced horizontal well recirculation systems. During Phase I of this research project Terralog Technologies USA and The University of California, Irvine (UCI), have completed preliminary investigations and documentation of advanced design concepts for paired horizontal well recirculation systems, optimally configured for geothermal energy recovery in permeable sedimentary and crystalline formations of varying structure and material properties. We have also identified significant geologic resources appropriate for application of such technology. The main challenge for such recirculation systems is to optimize both the design configuration and the operating practices for cost-effective geothermal energy recovery. These will be strongly influenced by sedimentary formation properties, including thickness and dip, temperature, thermal conductivity, heat capacity, permeability, and porosity; and by working fluid properties.

  18. Photoemission study of the temperature-dependent energy-gap formation in the Kondo semiconductor CeRhAs

    International Nuclear Information System (INIS)

    Shimada, K.; Arita, M.; Takeda, Y.; Namatame, H.; Taniguchi, M.; Higashiguchi, M.; Oguchi, T.; Sasakawa, T.; Suemitsu, T.; Takabatake, T.

    2004-01-01

    Full text: The orthorhombic CeRhAs, known as a Kondo semiconductor, has attracted much interest for its unusual energy-gap formation associated with the successive 1st order phase transitions. In order to elucidate the mechanism of the energy- gap formation, we have done high-resolution temperature-dependent photoemission spectroscopy on the undulator beamlines of a compact electron-storage ring, HiSOR, at Hiroshima University. We have observed directly the energy-gap formation in the Ce 4f states and in the conduction bands. Comparing with the isostructural Kondo semimetal CeRhSb, we discuss the energy gap formation in CeRhAs

  19. Statistical Characterization of 18650-Format Lithium-Ion Cell Thermal Runaway Energy Distributions

    Science.gov (United States)

    Walker, William Q.; Rickman, Steven; Darst, John; Finegan, Donal; Bayles, Gary; Darcy, Eric

    2017-01-01

    Effective thermal management systems, designed to handle the impacts of thermal runaway (TR) and to prevent cell-to-cell propagation, are key to safe operation of lithium-ion (Li-ion) battery assemblies. Critical factors for optimizing these systems include the total energy released during a single cell TR event and the fraction of the total energy that is released through the cell casing vs. through the ejecta material. A unique calorimeter was utilized to examine the TR behavior of a statistically significant number of 18650-format Li-ion cells with varying manufacturers, chemistries, and capacities. The calorimeter was designed to contain the TR energy in a format conducive to discerning the fractions of energy released through the cell casing vs. through the ejecta material. Other benefits of this calorimeter included the ability to rapidly test of large quantities of cells and the intentional minimization of secondary combustion effects. High energy (270 Wh/kg) and moderate energy (200 Wh/kg) 18650 cells were tested. Some of the cells had an imbedded short circuit (ISC) device installed to aid in the examination of TR mechanisms under more realistic conditions. Other variations included cells with bottom vent (BV) features and cells with thin casings (0.22 1/4m). After combining the data gathered with the calorimeter, a statistical approach was used to examine the probability of certain TR behavior, and the associated energy distributions, as a function of capacity, venting features, cell casing thickness and temperature.

  20. Effects of the liquid-gas phase transition and cluster formation on the symmetry energy

    International Nuclear Information System (INIS)

    Typel, S.; Wolter, H.H.; Roepke, G.; Blaschke, D.

    2014-01-01

    Various definitions of the symmetry energy are introduced for nuclei, dilute nuclear matter below saturation density and stellar matter, which is found in compact stars or core-collapse supernovae. The resulting differences are exemplified by calculations in a theoretical approach based on a generalized relativistic density functional for dense matter. It contains nucleonic clusters as explicit degrees of freedom with medium-dependent properties that are derived for light clusters from a quantum statistical approach. With such a model the dissolution of clusters at high densities can be described. The effects of the liquid-gas phase transition in nuclear matter and of cluster formation in stellar matter on the density dependence of the symmetry energy are studied for different temperatures. It is observed that correlations and the formation of inhomogeneous matter at low densities and temperatures causes an increase of the symmetry energy as compared to calculations assuming a uniform uncorrelated spatial distribution of constituent baryons and leptons. (orig.)

  1. Mechanism of multisoliton formation and soliton energy quantization in passively mode-locked fiber lasers

    International Nuclear Information System (INIS)

    Tang, D.Y.; Zhao, L.M.; Zhao, B.; Liu, A.Q.

    2005-01-01

    We report results of numerical simulations on multiple-soliton generation and soliton energy quantization in a soliton fiber ring laser passively mode locked by using the nonlinear polarization rotation technique. We found numerically that the formation of multiple solitons in the laser is caused by a peak-power-limiting effect of the laser cavity. It is also the same effect that suppresses the soliton pulse collapse, an intrinsic feature of solitons propagating in gain media, and makes the solitons stable in the laser. Furthermore, we show that the soliton energy quantization observed in the lasers is a natural consequence of the gain competition between the multiple solitons. Enlightened by the numerical result we speculate that multisoliton formation and soliton energy quantization observed in other types of soliton fiber lasers could have a similar mechanism

  2. Contribution to the study of defect quenching in gold

    International Nuclear Information System (INIS)

    Hillairet, J.; Delaplace, J.; Mairy, C.; Adda, Y.

    1964-01-01

    We have studied by resistivity measurements at low temperatures the influence of quenching conditions on the behaviour of defects in gold. We have quenched from a high temperature and in various liquids gold wires of 0.3 and 0.5 mm diameter having a purity of 99.999 per cent. For cooling rates of 25,000 deg C/second and above all the defects in equilibrium at high temperature are retained by quenching. The annealing of the defects thus obtained occurs in two stages, the first below 150 deg C and the second between 450 and 650 deg C. The mobility energy of the defects which are annealed during the first stage is 0.70 ± 0.06 eV, The annealing kinetics depend on the initial concentration of the defects and of the diameter of the sample. The second stage corresponds to disappearance of the stacking fault tetrahedra which are formed from defect packets during annealing. The formation energy of the defects measured on the 0. 5 mm samples is 0.94 eV. The values obtained with 0,3 mm diameter samples, much lower than 0.94 eV, can be explained by assuming that packets of defects occur at the end of the annealing of the samples. Electron microscope observations have been carried out on strips of annealed gold. (authors) [fr

  3. Structure defects in malachite revealed by positron annihilation

    International Nuclear Information System (INIS)

    Geffroy, B.; Diallo, I.; Paulin, R.

    1984-01-01

    Positron lifetime is measured between 77 and 400 K in two malachite samples with different mineralogical structures. The complex spectrum found in zoned malachite reveals a microporosity which remains stable in this range of temperature. Besides, above 200 K, equilibrium defects appear. Their formation energy is estimated to be Esub(f) = 0.27 +- 0.02 eV [fr

  4. Structure defects in malachite revealed by positron annihilation

    Energy Technology Data Exchange (ETDEWEB)

    Geffroy, B; Diallo, I; Paulin, R [Institut National des Sciences et Techniques Nucleaires, CEN/Saclay, 91 - Gif-sur-Yvette (France)

    1984-01-01

    Positron lifetime is measured between 77 and 400 K in two malachite samples with different mineralogical structures. The complex spectrum found in zoned malachite reveals a microporosity which remains stable in this range of temperature. Besides, above 200 K, equilibrium defects appear. Their formation energy is estimated to be Esub(f) = 0.27 +- 0.02 eV.

  5. Optical properties of GaSb(001)-c(2 x 6): The role of surface antisite defects

    Energy Technology Data Exchange (ETDEWEB)

    Hogan, Conor; Del Sole, Rodolfo [Department of Physics, CNR-INFM-SMC, Roma (Italy); European Theoretical Spectroscopy Facility (ETSF), University of Rome ' ' Tor Vergata' ' , Roma (Italy); Magri, Rita [Centro S3-CNR-Istituto di Nanoscienze, Modena (Italy); Department of Physics, University of Modena and Reggio Emilia, Modena (Italy)

    2010-08-15

    We consider the formation of surface antisite defects on a previously proposed model for the GaSb(001)-c(2 x 6) surface. Based on ab initio total energy calculations, we show how these defects stabilize the otherwise metallic surface and how their formation is driven by the excess charge associated with the Sb-rich surface conditions. The surface-sensitive optical technique of reflectance anisotropy spectroscopy is shown to be crucial for detecting the defects, and computation of spectra yields a good agreement with experiment when defects are included in the surface reconstruction. (Abstract Copyright [2010], Wiley Periodicals, Inc.)

  6. Including crystal structure attributes in machine learning models of formation energies via Voronoi tessellations

    Science.gov (United States)

    Ward, Logan; Liu, Ruoqian; Krishna, Amar; Hegde, Vinay I.; Agrawal, Ankit; Choudhary, Alok; Wolverton, Chris

    2017-07-01

    While high-throughput density functional theory (DFT) has become a prevalent tool for materials discovery, it is limited by the relatively large computational cost. In this paper, we explore using DFT data from high-throughput calculations to create faster, surrogate models with machine learning (ML) that can be used to guide new searches. Our method works by using decision tree models to map DFT-calculated formation enthalpies to a set of attributes consisting of two distinct types: (i) composition-dependent attributes of elemental properties (as have been used in previous ML models of DFT formation energies), combined with (ii) attributes derived from the Voronoi tessellation of the compound's crystal structure. The ML models created using this method have half the cross-validation error and similar training and evaluation speeds to models created with the Coulomb matrix and partial radial distribution function methods. For a dataset of 435 000 formation energies taken from the Open Quantum Materials Database (OQMD), our model achieves a mean absolute error of 80 meV/atom in cross validation, which is lower than the approximate error between DFT-computed and experimentally measured formation enthalpies and below 15% of the mean absolute deviation of the training set. We also demonstrate that our method can accurately estimate the formation energy of materials outside of the training set and be used to identify materials with especially large formation enthalpies. We propose that our models can be used to accelerate the discovery of new materials by identifying the most promising materials to study with DFT at little additional computational cost.

  7. The light element formation: a signature of high energy nuclear astrophysics

    International Nuclear Information System (INIS)

    Audouze, J.; Meneguzzi, M.; Reeves, H.

    1976-01-01

    Light elements D, 6 Li, 9 Be, 10 B and 11 B (and possibly also 7 Li) are not produced by the general nucleosynthetic processes occurring in stars. They appear to be synthesized by high energy processes occuring either during the interaction of galactic cosmic rays with the interstellar medium or in supernovae envelopes. These formation processes are discussed. It is emphasized that the most coherent scenario regarding the formation of the light elements is obtained by taking also into account the nuclear processes which may have occurred during hot phases of the early Universe (Big Bang). Implications on chemical evolution of galaxies and on cosmology are briefly recalled. (Auth.)

  8. Energy-saving management modelling and optimization for lead-acid battery formation process

    Science.gov (United States)

    Wang, T.; Chen, Z.; Xu, J. Y.; Wang, F. Y.; Liu, H. M.

    2017-11-01

    In this context, a typical lead-acid battery producing process is introduced. Based on the formation process, an efficiency management method is proposed. An optimization model with the objective to minimize the formation electricity cost in a single period is established. This optimization model considers several related constraints, together with two influencing factors including the transformation efficiency of IGBT charge-and-discharge machine and the time-of-use price. An example simulation is shown using PSO algorithm to solve this mathematic model, and the proposed optimization strategy is proved to be effective and learnable for energy-saving and efficiency optimization in battery producing industries.

  9. Analysis of multifunctional piezoelectric metastructures for low-frequency bandgap formation and energy harvesting

    Science.gov (United States)

    Sugino, C.; Erturk, A.

    2018-05-01

    Vibration-based energy harvesting is a growing field for generating low-power electricity to use in wireless electronic devices, such as the sensor networks used in structural health monitoring applications. Locally resonant metastructures, which are structures that comprise locally resonant metamaterial components, enable bandgap formation at wavelengths much longer than the lattice size, for critical applications such as low-frequency vibration attenuation in flexible structures. This work aims to bridge the domains of energy harvesting and locally resonant metamaterials to form multifunctional structures that exhibit both low-power electricity generation and vibration attenuation capabilities. A fully coupled electromechanical modeling framework is developed for two characteristic systems and their modal analysis is presented. Simulations are performed to explore the vibration and electrical power frequency response maps for varying electrical load resistance, and optimal loading conditions are presented. Case studies are presented to understand the interaction of bandgap formation and energy harvesting capabilities of this new class of multifunctional energy-harvesting locally resonant metastructures. It is shown that useful energy can be harvested from locally resonant metastructures without significantly diminishing their dramatic vibration attenuation in the locally resonant bandgap. Thus, integrating energy harvesters into a locally resonant metastructure enables a new potential for multifunctional locally resonant metastructures that can host self-powered sensors.

  10. Anisotropic mechanical properties and Stone-Wales defects in graphene monolayer: A theoretical study

    International Nuclear Information System (INIS)

    Fan, B.B.; Yang, X.B.; Zhang, R.

    2010-01-01

    We investigate the mechanical properties of graphene monolayer via the density functional theoretical (DFT) method. We find that the strain energies are anisotropic for the graphene under large strain. We attribute the anisotropic feature to the anisotropic sp 2 hybridization in the hexagonal lattice. We further identify that the formation energies of Stone-Wales (SW) defects in the graphene monolayer are determined by the defect concentration and also the direction of applied tensile strain, correlating with the anisotropic feature.

  11. Formation and accumulation of radiation-induced defects and radiolysis products in modified lithium orthosilicate pebbles with additions of titanium dioxide

    Science.gov (United States)

    Zarins, Arturs; Valtenbergs, Oskars; Kizane, Gunta; Supe, Arnis; Knitter, Regina; Kolb, Matthias H. H.; Leys, Oliver; Baumane, Larisa; Conka, Davis

    2016-03-01

    Lithium orthosilicate (Li4SiO4) pebbles with 2.5 wt.% excess of silicon dioxide (SiO2) are the European Union's designated reference tritium breeding ceramics for the Helium Cooled Pebble Bed (HCPB) Test Blanket Module (TBM). However, the latest irradiation experiments showed that the reference Li4SiO4 pebbles may crack and form fragments under operation conditions as expected in the HCPB TBM. Therefore, it has been suggested to change the chemical composition of the reference Li4SiO4 pebbles and to add titanium dioxide (TiO2), to obtain lithium metatitanate (Li2TiO3) as a second phase. The aim of this research was to investigate the formation and accumulation of radiation-induced defects (RD) and radiolysis products (RP) in the modified Li4SiO4 pebbles with different contents of TiO2 for the first time, in order to estimate and compare radiation stability. The reference and the modified Li4SiO4 pebbles were irradiated with accelerated electrons (E = 5 MeV) up to 5000 MGy absorbed dose at 300-990 K in a dry argon atmosphere. By using electron spin resonance (ESR) spectroscopy it was determined that in the modified Li4SiO4 pebbles, several paramagnetic RD and RP are formed and accumulated, like, E' centres (SiO33-/TiO33-), HC2 centres (SiO43-/TiO3-) etc. On the basis of the obtained results, it is concluded that the modified Li4SiO4 pebbles with TiO2 additions have comparable radiation stability with the reference pebbles.

  12. Evaluation of autogenous PRGF+β-TCP with or without a collagen membrane on bone formation and implant osseointegration in large size bone defects. A preclinical in vivo study.

    Science.gov (United States)

    Batas, Leonidas; Stavropoulos, Andreas; Papadimitriou, Serafim; Nyengaard, Jens R; Konstantinidis, Antonios

    2016-08-01

    The aim of this study was to evaluate whether the adjunctive use of a collagen membrane enhances bone formation and implant osseointegration in non-contained defects grafted with chair-side prepared autologous platelet-rich growth factor (PRGF) adsorbed on a β-TCP particulate carrier. Large box-type defects (10 × 6 mm; W × D) were prepared in the edentulated and completely healed mandibles of six Beagles dogs. An implant with moderately rough surface was placed in the center of each defect leaving the coronal 6 mm of the implant not covered with bone. The remaining defect space was then filled out with chair-side prepared autologous PRGF adsorbed on β-TCP particles and either covered with a collagen membrane (PRGF/β-TCP+CM) (6 defects) or left without a membrane (PRGF/β-TCP) (5 defects). Histology 4 months post-op showed new lamellar and woven bone formation encompassing almost entirely the defect and limited residual β-TCP particles. Extent of osseointegration of the previously exposed portion of the implants varied, but in general was limited. Within the defect, new mineralized bone (%) averaged 43.2 ± 9.86 vs. 39.9 ± 13.7 in the PRGF/β-TCP+CM and PRGF/β-TCP group (P = 0.22) and relative mineralized bone-to-implant contact (%) averaged 26.2 ± 16.45 vs. 35.91 ± 24.45, respectively (P = 0.5). First, bone-to-implant contact from the implant top was 4.1 ± 1.5 and 3.2 ± 2.3 (P = 0.9), in the PRGF/β-TCP+CM and PRGF/β-TCP group, respectively. Implantation of chair-side prepared autologous PRGF adsorbed on a β-TCP carrier in non-contained peri-implant defects resulted in large amounts of bone regeneration, but osseointegration was limited. Provisions for GBR with a collagen membrane did not significantly enhance bone regeneration or implant osseointegration. © 2015 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  13. The impact of dark energy on galaxy formation. What does the future of our Universe hold?

    Science.gov (United States)

    Salcido, Jaime; Bower, Richard G.; Barnes, Luke A.; Lewis, Geraint F.; Elahi, Pascal J.; Theuns, Tom; Schaller, Matthieu; Crain, Robert A.; Schaye, Joop

    2018-04-01

    We investigate the effect of the accelerated expansion of the Universe due to a cosmological constant, Λ, on the cosmic star formation rate. We utilise hydrodynamical simulations from the EAGLE suite, comparing a ΛCDM Universe to an Einstein-de Sitter model with Λ = 0. Despite the differences in the rate of growth of structure, we find that dark energy, at its observed value, has negligible impact on star formation in the Universe. We study these effects beyond the present day by allowing the simulations to run forward into the future (t > 13.8 Gyr). We show that the impact of Λ becomes significant only when the Universe has already produced most of its stellar mass, only decreasing the total co-moving density of stars ever formed by ≈15%. We develop a simple analytic model for the cosmic star formation rate that captures the suppression due to a cosmological constant. The main reason for the similarity between the models is that feedback from accreting black holes dramatically reduces the cosmic star formation at late times. Interestingly, simulations without feedback from accreting black holes predict an upturn in the cosmic star formation rate for t > 15 Gyr due to the rejuvenation of massive (>1011M⊙) galaxies. We briefly discuss the implication of the weak dependence of the cosmic star formation on Λ in the context of the anthropic principle.

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

    Energy Technology Data Exchange (ETDEWEB)

    Pérez Daroca, D., E-mail: pdaroca@tandar.cnea.gov.ar [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina); Llois, A.M. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina); Mosca, H.O. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (Argentina); Instituto de Tecnología Jorge A. Sabato, UNSAM-CNEA (Argentina)

    2016-11-15

    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.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    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.

  16. Microstructural defects modeling in the Al-Mo system

    International Nuclear Information System (INIS)

    Pascuet, Maria I.; Fernandez, Julian R.; Monti, Ana M.

    2006-01-01

    In this work we have utilized computer simulation techniques to study microstructural defects, such as point defects and interfaces, in the Al-Mo alloy. Such alloy is taken as a model to study the Al(fcc)/U-Mo(bcc) interface. The EAM interatomic potential used has been fitted to the formation energy and lattice constant of the AlMo 3 intermetallic. Formation of vacancies for both components Al and Mo and anti-sites, Al Mo and Mo Al , as well as vacancy migration was studied in this structure. We found that the lowest energy defect complex that preserves stoichiometry is the antisite pair Al Mo +Mo Al , in correspondence with other intermetallics of the same structure. Our results also suggest that the structure of the Al(fcc)/Mo(bcc) interface is unstable, while that of the Al(fcc)/Al 5 Mo interface is stable, as observed experimentally. (author) [es

  17. Formation and accumulation of radiation-induced defects and radiolysis products in modified lithium orthosilicate pebbles with additions of titanium dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Zarins, Arturs, E-mail: arturs.zarins@lu.lv [University of Latvia, Institute of Chemical Physics, Jelgavas Street 1, LV-1004, Riga (Latvia); University of Latvia, Faculty of Chemistry, Jelgavas Street 1, LV-1004, Riga (Latvia); Valtenbergs, Oskars [University of Latvia, Institute of Chemical Physics, Jelgavas Street 1, LV-1004, Riga (Latvia); University of Latvia, Faculty of Chemistry, Jelgavas Street 1, LV-1004, Riga (Latvia); Kizane, Gunta; Supe, Arnis [University of Latvia, Institute of Chemical Physics, Jelgavas Street 1, LV-1004, Riga (Latvia); Knitter, Regina; Kolb, Matthias H.H.; Leys, Oliver [Karlsruhe Institute of Technology, Institute for Applied Materials (IAM-KWT), 76021, Karlsruhe (Germany); Baumane, Larisa [University of Latvia, Institute of Chemical Physics, Jelgavas Street 1, LV-1004, Riga (Latvia); Latvian Institute of Organic Synthesis, Aizkraukles Street 21, LV-1006, Riga (Latvia); Conka, Davis [University of Latvia, Institute of Chemical Physics, Jelgavas Street 1, LV-1004, Riga (Latvia); University of Latvia, Faculty of Chemistry, Jelgavas Street 1, LV-1004, Riga (Latvia)

    2016-03-15

    Lithium orthosilicate (Li{sub 4}SiO{sub 4}) pebbles with 2.5 wt.% excess of silicon dioxide (SiO{sub 2}) are the European Union's designated reference tritium breeding ceramics for the Helium Cooled Pebble Bed (HCPB) Test Blanket Module (TBM). However, the latest irradiation experiments showed that the reference Li{sub 4}SiO{sub 4} pebbles may crack and form fragments under operation conditions as expected in the HCPB TBM. Therefore, it has been suggested to change the chemical composition of the reference Li{sub 4}SiO{sub 4} pebbles and to add titanium dioxide (TiO{sub 2}), to obtain lithium metatitanate (Li{sub 2}TiO{sub 3}) as a second phase. The aim of this research was to investigate the formation and accumulation of radiation-induced defects (RD) and radiolysis products (RP) in the modified Li{sub 4}SiO{sub 4} pebbles with different contents of TiO{sub 2} for the first time, in order to estimate and compare radiation stability. The reference and the modified Li{sub 4}SiO{sub 4} pebbles were irradiated with accelerated electrons (E = 5 MeV) up to 5000 MGy absorbed dose at 300–990 K in a dry argon atmosphere. By using electron spin resonance (ESR) spectroscopy it was determined that in the modified Li{sub 4}SiO{sub 4} pebbles, several paramagnetic RD and RP are formed and accumulated, like, E' centres (SiO{sub 3}{sup 3−}/TiO{sub 3}{sup 3−}), HC{sub 2} centres (SiO{sub 4}{sup 3−}/TiO{sub 3}{sup −}) etc. On the basis of the obtained results, it is concluded that the modified Li{sub 4}SiO{sub 4} pebbles with TiO{sub 2} additions have comparable radiation stability with the reference pebbles. - Highlights: • Formation of RD and RP in modified Li{sub 4}SiO{sub 4} pebbles with additions of TiO{sub 2} is analysed for the first time. • Due to additions of TiO{sub 2}, concentration of paramagnetic RD slightly increased in modified Li{sub 4}SiO{sub 4} pebbles. • Modified Li{sub 4}SiO{sub 4} pebbles have good radiation stability compared to

  18. A tungsten-rhenium interatomic potential for point defect studies

    Science.gov (United States)

    Setyawan, Wahyu; Gao, Ning; Kurtz, Richard J.

    2018-05-01

    A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancies and self-interstitial defects sufficiently accurately and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).

  19. Structural evolution and formation mechanisms of TiC/Ti nanocomposites prepared by high-energy mechanical alloying

    International Nuclear Information System (INIS)

    Gu Dongdong; Meiners, Wilhelm; Hagedorn, Yves-christian; Wissenbach, Konrad; Poprawe, Reinhart

    2010-01-01

    In this work, high-energy ball milling of a micrometre-scaled Ti and TiC powder mixture was performed to prepare TiC/Ti nanocomposites. The constituent phases and microstructural characteristics of the milled powders were studied by an x-ray diffractometer, a scanning electron microscope, an energy dispersive x-ray spectroscope and a transmission electron microscope. Formation mechanisms and theoretical basis of the microstructural development were elucidated. It showed that on increasing the applied milling time, the structures of the Ti constituent experienced a successive change from hcp (5 h) to fcc (10 h) and finally to an amorphous state (≥15 h). The hydrostatic stresses caused by the excess free volume at grain boundaries were calculated to be 3.96 and 5.59 GPa for the Ti constituent in 5 and 10 h milled powders, which was responsible for the hcp to fcc polymorphic change. The amorphization of Ti constituent was due to the large defect concentration induced by severe plastic deformation during milling. The milled powder particles underwent two stages of significant refinement at 10 and 20 h during milling. For a higher milling time above 25 h, powder characteristics and chemical compositions became stable. The competitive action and the final equilibrium between the mechanisms of fracturing and cold welding accounted for the microstructural evolution. The ball milled products were typically nanocomposite powders featured by a nanocrystalline/amorphous Ti matrix reinforced with uniformly dispersed TiC nanoparticles. The finest crystalline sizes of the Ti and TiC constituents were 17.2 nm (after 10 h milling) and 13.5 nm (after 20 h milling), respectively.

  20. Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

    International Nuclear Information System (INIS)

    Nerikar, Pankaj; Watanabe, Taku; Tulenko, James S.; Phillpot, Simon R.; Sinnott, Susan B.

    2009-01-01

    The stability range of intrinsic point defects in uranium dioxide is determined as a function of temperature, oxygen partial pressure, and non-stoichiometry. The computational approach integrates high accuracy ab initio electronic-structure calculations and thermodynamic analysis supported by experimental data. In particular, the density functional theory calculations are performed at the level of the spin polarized, generalized gradient approximation and includes the Hubbard U term; as a result they predict the correct anti-ferromagnetic insulating ground state of uranium oxide. The thermodynamic calculations enable the effects of system temperature and partial pressure of oxygen on defect formation energy to be determined. The predicted equilibrium properties and defect formation energies for neutral defect complexes match trends in the experimental literature quite well. In contrast, the predicted values for charged complexes are lower than the measured values. The calculations predict that the formation of oxygen interstitials becomes increasingly difficult as higher temperatures and reducing conditions are approached

  1. Defect properties of CuCrO2: A density functional theory calculation

    International Nuclear Information System (INIS)

    Fang Zhi-Jie; Zhu Ji-Zhen; Zhou Jiang; Mo Man

    2012-01-01

    Using the first-principles methods, we study the formation energetics properties of intrinsic defects, and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO 2 . Intrinsic defects, some typical acceptor-type, and donor-type extrinsic defects in their relevant charge state are considered. By systematically calculating the formation energies and transition energy, the results of calculation show that, V Cu , O i , and O Cu are the relevant intrinsic defects in CuCrO 2 ; among these intrinsic defects, V Cu is the most efficient acceptor in CuCrO 2 . It is found that all the donor-type extrinsic defects have difficulty in inducing n-conductivity in CuCrO 2 because of their deep transition energy level. For all the acceptor-type extrinsic defects, substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO 2 . Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO 2 . (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  2. Formation of H{sub 2} from internally heated polycyclic aromatic hydrocarbons: Excitation energy dependence

    Energy Technology Data Exchange (ETDEWEB)

    Chen, T., E-mail: tao.chen@fysik.su.se, E-mail: henning@fysik.su.se; Gatchell, M.; Stockett, M. H.; Schmidt, H. T.; Cederquist, H.; Zettergren, H., E-mail: tao.chen@fysik.su.se, E-mail: henning@fysik.su.se [Department of Physics, Stockholm University, S-106 91 Stockholm (Sweden); Delaunay, R.; Rousseau, P.; Adoui, L. [CIMAP, UMR 6252, CEA/CNRS/ENSICAEN/Université de Caen Basse-Normandie, bd Henri Becquerel, BP 5133, F-14070 Caen cedex 05 (France); Université de Caen Basse-Normandie, Esplanade de la Paix, F-14032 Caen (France); Domaracka, A.; Huber, B. A. [CIMAP, UMR 6252, CEA/CNRS/ENSICAEN/Université de Caen Basse-Normandie, bd Henri Becquerel, BP 5133, F-14070 Caen cedex 05 (France); Micelotta, E. R. [Université Paris Sud, Institut d’Astrophysique Spatiale, UMR 8617, 91405 Orsay (France); Tielens, A. G. G. M. [Leiden Observatory, Leiden University, P.O. Box 9513, 2300 RA Leiden (Netherlands)

    2015-04-14

    We have investigated the effectiveness of molecular hydrogen (H{sub 2}) formation from Polycyclic Aromatic Hydrocarbons (PAHs) which are internally heated by collisions with keV ions. The present and earlier experimental results are analyzed in view of molecular structure calculations and a simple collision model. We estimate that H{sub 2} formation becomes important for internal PAH temperatures exceeding about 2200 K, regardless of the PAH size and the excitation agent. This suggests that keV ions may effectively induce such reactions, while they are unlikely due to, e.g., absorption of single photons with energies below the Lyman limit. The present analysis also suggests that H{sub 2} emission is correlated with multi-fragmentation processes, which means that the [PAH-2H]{sup +} peak intensities in the mass spectra may not be used for estimating H{sub 2}-formation rates.

  3. Determination of standard molar Gibbs energy of formation of Sm6UO12(s)

    International Nuclear Information System (INIS)

    Sahu, Manjulata; Dash, Smruti

    2015-01-01

    The standard molar Gibbs energies of formation of Sm 6 UO 12 (s) have been measured using an oxygen concentration cell with yttria stabilized zirconia as solid electrolyte. Δ f G o m (T) for Sm 6 UO 12 (s) has been calculated using the measured and required thermodynamic data from the literature. The calculated Gibbs energy expression in the temperature range 899 to 1127 K can be given as: Δ f G o m (Nd 6 UO 12 , s,T)/(±2.3) kJ∙ mol -1 = -6681 +1.099 (T/K) (899-1127 K)(T/K). (author)

  4. Positronium formation at surfaces and studies towards the production of low energy antihydrogen

    Science.gov (United States)

    Cassidy, David Barry

    A magnetically guided slow positron beam has been used to measure positronium formation fractions via spectroscopy of annihilation radiation. Positrons with energies in the range 0-3 keV were implanted into tungsten, copper, magnesium oxide powder and silica aerogel targets at room temperature and at cryogenic temperatures ( 30 K). This was done with and without nitrogen gas condensed on the surface of these materials. The resulting gamma rays were detected by a CsI detector and an associated PC-based spectroscopy system. In most cases studied the measured energy dependence of the positronium fractions was consistent with previous similar work, however, anomalous behaviour was found in some of the data when gas was condensed on metal surfaces. Using the same positron beam initial measurements of positronium energy distributions have been made. This was accomplished using a HPGe detector to measure the Doppler shift of the energy' of the positronium annihilation radiation. This novel technique has not yet been refined and estimates of its potential are reported. A Monte Carlo simulation of the reaction to form antihydrogen by positronium impact upon antiprotons has been undertaken. Total and differential cross sections have been utilised as input to the simulation which models the conditions foreseen in planned antihydrogen formation experiments using antiprotons and positrons held in Penning traps. Thus, predictions of antihydrogen production rates, angular distributions and the variation of the mean antihydrogen temperature as a function of the incident positronium energy have been made.

  5. Low energy helium ion irradiation induced nanostructure formation on tungsten surface

    International Nuclear Information System (INIS)

    Al-Ajlony, A.; Tripathi, J.K.; Hassanein, A.

    2017-01-01

    We report on the low energy helium ion irradiation induced surface morphology changes on tungsten (W) surfaces under extreme conditions. Surface morphology changes on W surfaces were monitored as a function of helium ion energy (140–300 eV), fluence (2.3 × 10 24 –1.6 × 10 25 ions m −2 ), and flux (2.0 × 10 20 –5.5 × 10 20 ion m −2 s −1 ). All the experiments were performed at 900° C. Our study shows significant effect of all the three ion irradiation parameters (ion flux, fluence, and energy) on the surface morphology. However, the effect of ion flux is more pronounced. Variation of helium ion fluence allows to capture the very early stages of fuzz growth. The observed fuzz growth and morphology changes were understood in the realm of various possible phenomena. The study has relevance and important impact in the current and future nuclear fusion applications. - Highlights: •Reporting formation of W nanostructure (fuzz) due to low energy He ion beam irradiation. •Observing the very early stages for the W-Fuzz formation. •Tracking the surface morphological evolution during the He irradiation. •Discussing in depth our observation and drawing a possible scenario that explain this phenomenon. •Studying various ions irradiation parameters such as flux, fluence, and ions energy.

  6. Low energy helium ion irradiation induced nanostructure formation on tungsten surface

    Energy Technology Data Exchange (ETDEWEB)

    Al-Ajlony, A., E-mail: montaserajlony@yahoo.com; Tripathi, J.K.; Hassanein, A.

    2017-05-15

    We report on the low energy helium ion irradiation induced surface morphology changes on tungsten (W) surfaces under extreme conditions. Surface morphology changes on W surfaces were monitored as a function of helium ion energy (140–300 eV), fluence (2.3 × 10{sup 24}–1.6 × 10{sup 25} ions m{sup −2}), and flux (2.0 × 10{sup 20}–5.5 × 10{sup 20} ion m{sup −2} s{sup −1}). All the experiments were performed at 900° C. Our study shows significant effect of all the three ion irradiation parameters (ion flux, fluence, and energy) on the surface morphology. However, the effect of ion flux is more pronounced. Variation of helium ion fluence allows to capture the very early stages of fuzz growth. The observed fuzz growth and morphology changes were understood in the realm of various possible phenomena. The study has relevance and important impact in the current and future nuclear fusion applications. - Highlights: •Reporting formation of W nanostructure (fuzz) due to low energy He ion beam irradiation. •Observing the very early stages for the W-Fuzz formation. •Tracking the surface morphological evolution during the He irradiation. •Discussing in depth our observation and drawing a possible scenario that explain this phenomenon. •Studying various ions irradiation parameters such as flux, fluence, and ions energy.

  7. Formation of nanoparticles and defects in YBa{sub 2}Cu{sub 3}O{sub 7-{delta}} prepared by the metal organic deposition process

    Energy Technology Data Exchange (ETDEWEB)

    Goswami, R. [Naval Research Laboratory, Washington, DC 20375 (United States); SAIC, Washington, DC 20003 (United States)], E-mail: goswami@anvil.nrl.navy.mil; Holtz, R.L. [Naval Research Laboratory, Washington, DC 20375 (United States); Rupich, M.W. [American Superconductors Inc., Westborough, MA 01581 (United States); Spanos, G. [Naval Research Laboratory, Washington, DC 20375 (United States)

    2007-11-15

    Nanoparticles and defects have been investigated using transmission electron microscopy in fully reacted YBa{sub 2}Cu{sub 3}O{sub 7-{delta}} (YBCO), prepared by the metal-organic deposition (MOD) process. Two types of particles, Y{sub 2}O{sub 3} and CuY{sub 2}O{sub 5}, ranging from 10 to 100 nm, have been observed in the YBCO matrix. The YBCO contains a large number of planar defects and a considerable number of (1 1 0) rotational twins. Details of the nanoparticles and defects in the MOD-processed YBCO films are presented in this paper.

  8. Prediction of Gibbs energies of formation and stability constants of some secondary uranium minerals containing the uranyl group

    International Nuclear Information System (INIS)

    Genderen, A.C.G. van; Weijden, C.H. van der

    1984-01-01

    For a group of minerals containing a common anion there exists a linear relationship between two parameters called ΔO and ΔF.ΔO is defined as the difference between the Gibbs energy of formation of a solid oxide and the Gibbs energy of formation of its aqueous cation, while ΔF is defined as the Gibbs energy of reaction of the formation of a mineral from the constituting oxide(s) and the acid. Using the Gibbs energies of formation of a number of known minerals the corresponding ΔO's and ΔF's were calculated and with the resulting regression equation it is possible to predict values for the Gibbs energies of formation of other minerals containing the same anion. This was done for 29 minerals containing the uranyl-ion together with phosphate, vanadate, arsenate or carbonate. (orig.)

  9. TOWARD A COMPLETE ACCOUNTING OF ENERGY AND MOMENTUM FROM STELLAR FEEDBACK IN GALAXY FORMATION SIMULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Agertz, Oscar; Kravtsov, Andrey V.; Leitner, Samuel N.; Gnedin, Nickolay Y.

    2013-05-21

    We investigate the momentum and energy budget of stellar feedback during different stages of stellar evolution, and study its impact on the interstellar medium (ISM) using simulations of local star-forming regions and galactic disks at the resolution affordable in modern cosmological zoom-in simulations. In particular, we present a novel subgrid model for the momentum injection due to radiation pressure and stellar winds from massive stars during early, pre-supernova (pre-SN) evolutionary stages of young star clusters. Early injection of momentum acts to clear out dense gas in star-forming regions, hence limiting star formation. The reduced gas density mitigates radiative losses of thermal feedback energy from subsequent SN explosions. The detailed impact of stellar feedback depends sensitively on the implementation and choice of parameters. Somewhat encouragingly, we find that implementations in which feedback is efficient lead to approximate self-regulation of the global star formation efficiency. We compare simulation results using our feedback implementation to other phenomenological feedback methods, where thermal feedback energy is allowed to dissipate over timescales longer than the formal gas cooling time. We find that simulations with maximal momentum injection suppress star formation to a similar degree as is found in simulations adopting adiabatic thermal feedback. However, different feedback schemes are found to produce significant differences in the density and thermodynamic structure of the ISM, and are hence expected to have a qualitatively different impact on galaxy evolution.

  10. A framework for assessing the uncertainty in wave energy delivery to targeted subsurface formations

    Science.gov (United States)

    Karve, Pranav M.; Kallivokas, Loukas F.; Manuel, Lance

    2016-02-01

    Stress wave stimulation of geological formations has potential applications in petroleum engineering, hydro-geology, and environmental engineering. The stimulation can be applied using wave sources whose spatio-temporal characteristics are designed to focus the emitted wave energy into the target region. Typically, the design process involves numerical simulations of the underlying wave physics, and assumes a perfect knowledge of the material properties and the overall geometry of the geostructure. In practice, however, precise knowledge of the properties of the geological formations is elusive, and quantification of the reliability of a deterministic approach is crucial for evaluating the technical and economical feasibility of the design. In this article, we discuss a methodology that could be used to quantify the uncertainty in the wave energy delivery. We formulate the wave propagation problem for a two-dimensional, layered, isotropic, elastic solid truncated using hybrid perfectly-matched-layers (PMLs), and containing a target elastic or poroelastic inclusion. We define a wave motion metric to quantify the amount of the delivered wave energy. We, then, treat the material properties of the layers as random variables, and perform a first-order uncertainty analysis of the formation to compute the probabilities of failure to achieve threshold values of the motion metric. We illustrate the uncertainty quantification procedure using synthetic data.

  11. TOWARD A COMPLETE ACCOUNTING OF ENERGY AND MOMENTUM FROM STELLAR FEEDBACK IN GALAXY FORMATION SIMULATIONS

    International Nuclear Information System (INIS)

    Agertz, Oscar; Kravtsov, Andrey V.; Leitner, Samuel N.; Gnedin, Nickolay Y.

    2013-01-01

    We investigate the momentum and energy budget of stellar feedback during different stages of stellar evolution, and study its impact on the interstellar medium (ISM) using simulations of local star-forming regions and galactic disks at the resolution affordable in modern cosmological zoom-in simulations. In particular, we present a novel subgrid model for the momentum injection due to radiation pressure and stellar winds from massive stars during early, pre-supernova (pre-SN) evolutionary stages of young star clusters. Early injection of momentum acts to clear out dense gas in star-forming regions, hence limiting star formation. The reduced gas density mitigates radiative losses of thermal feedback energy from subsequent SN explosions. The detailed impact of stellar feedback depends sensitively on the implementation and choice of parameters. Somewhat encouragingly, we find that implementations in which feedback is efficient lead to approximate self-regulation of the global star formation efficiency. We compare simulation results using our feedback implementation to other phenomenological feedback methods, where thermal feedback energy is allowed to dissipate over timescales longer than the formal gas cooling time. We find that simulations with maximal momentum injection suppress star formation to a similar degree as is found in simulations adopting adiabatic thermal feedback. However, different feedback schemes are found to produce significant differences in the density and thermodynamic structure of the ISM, and are hence expected to have a qualitatively different impact on galaxy evolution.

  12. A framework for assessing the uncertainty in wave energy delivery to targeted subsurface formations

    KAUST Repository

    Karve, Pranav M.

    2016-02-01

    © 2015 Elsevier B.V. Stress wave stimulation of geological formations has potential applications in petroleum engineering, hydro-geology, and environmental engineering. The stimulation can be applied using wave sources whose spatio-temporal characteristics are designed to focus the emitted wave energy into the target region. Typically, the design process involves numerical simulations of the underlying wave physics, and assumes a perfect knowledge of the material properties and the overall geometry of the geostructure. In practice, however, precise knowledge of the properties of the geological formations is elusive, and quantification of the reliability of a deterministic approach is crucial for evaluating the technical and economical feasibility of the design. In this article, we discuss a methodology that could be used to quantify the uncertainty in the wave energy delivery. We formulate the wave propagation problem for a two-dimensional, layered, isotropic, elastic solid truncated using hybrid perfectly-matched-layers (PMLs), and containing a target elastic or poroelastic inclusion. We define a wave motion metric to quantify the amount of the delivered wave energy. We, then, treat the material properties of the layers as random variables, and perform a first-order uncertainty analysis of the formation to compute the probabilities of failure to achieve threshold values of the motion metric. We illustrate the uncertainty quantification procedure using synthetic data.

  13. Charge transfer of edge states in zigzag silicene nanoribbons with Stone–Wales defects from first-principles

    Energy Technology Data Exchange (ETDEWEB)

    Ting, Xie [College of Mathematics and Statistics, Chongqing University, Chongqing 401331 (China); School of Mathematics and Statistic, Chongqing University of Technology, Chongqing 400054 (China); Rui, Wang, E-mail: rcwang@cqu.edu.cn [Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China); State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Science, Beijing 100190 (China); Shaofeng, Wang [Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China); Xiaozhi, Wu, E-mail: xiaozhiwu@cqu.edu.cn [Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing 400044 (China)

    2016-10-15

    Highlights: • The properties of SW defects in silicene and ZSNRs are obtained. • The SW defects at the edge of ZSNRs induce a sizable gap. • The charge transfer of edge states is resulted from SW defects in ZSNRS. - Abstract: Stone–Wales (SW) defects are favorably existed in graphene-like materials with honeycomb lattice structure and potentially employed to change the electronic properties in band engineering. In this paper, we investigate structural and electronic properties of SW defects in silicene sheet and its nanoribbons as a function of their concentration using the methods of periodic boundary conditions with first-principles calculations. We first calculate the formation energy, structural properties, and electronic band structures of SW defects in silicene sheet, with dependence on the concentration of SW defects. Our results show a good agreement with available values from the previous first-principles calculations. The energetics, structural aspects, and electronic properties of SW defects with dependence on defect concentration and location in edge-hydrogenated zigzag silicene nanoribbons are obtained. For all calculated concentrations, the SW defects prefer to locate at the edge due to the lower formation energy. The SW defects at the center of silicene nanoribbons slightly influence on the electronic properties, whereas the SW defects at the edge of silicene nanoribbons split the degenerate edge states and induce a sizable gap, which depends on the concentration of defects. It is worth to find that the SW defects produce a perturbation repulsive potential, which leads the decomposed charge of edge states at the side with defect to transfer to the other side without defect.

  14. Light-induced defects in hybrid lead halide perovskite

    Science.gov (United States)

    Sharia, Onise; Schneider, William

    One of the main challenges facing organohalide perovskites for solar application is stability. Solar cells must last decades to be economically viable alternatives to traditional energy sources. While some causes of instability can be avoided through engineering, light-induced defects can be fundamentally limiting factor for practical application of the material. Light creates large numbers of electron and hole pairs that can contribute to degradation processes. Using ab initio theoretical methods, we systematically explore first steps of light induced defect formation in methyl ammonium lead iodide, MAPbI3. In particular, we study charged and neutral Frenkel pair formation involving Pb and I atoms. We find that most of the defects, except negatively charged Pb Frenkel pairs, are reversible, and thus most do not lead to degradation. Negative Pb defects create a mid-gap state and localize the conduction band electron. A minimum energy path study shows that, once the first defect is created, Pb atoms migrate relatively fast. The defects have two detrimental effects on the material. First, they create charge traps below the conduction band. Second, they can lead to degradation of the material by forming Pb clusters.

  15. Anisotropy of electrical conductivity in dc due to intrinsic defect formation in α-Al{sub 2}O{sub 3} single crystal implanted with Mg ions

    Energy Technology Data Exchange (ETDEWEB)

    Tardío, M., E-mail: mtardio@fis.uc3m.es [Departamento de Física, Escuela Politécnica Superior, Universidad Carlos III, Avda. de la Universidad, 30, 28911 Leganés (Madrid) (Spain); Egaña, A.; Ramírez, R.; Muñoz-Santiuste, J.E. [Departamento de Física, Escuela Politécnica Superior, Universidad Carlos III, Avda. de la Universidad, 30, 28911 Leganés (Madrid) (Spain); Alves, E. [Instituto de Plasmas e Fusão Nuclear, Instituto Superior Técnico, Universidade de Lisboa, 2695-066 Bobadela (Portugal)

    2016-07-15

    The electrical conductivity in α-Al{sub 2}O{sub 3} single crystals implanted with Mg ions in two different crystalline orientations, parallel and perpendicular to c axis, was investigated. The samples were implanted at room temperature with energies of 50 and 100 keV and fluences of 1 × 10{sup 15}, 5 × 10{sup 15} and 5 × 10{sup 16} ions/cm{sup 2}. Optical characterization reveals slight differences in the absorption bands at 6.0 and 4.2 eV, attributed to F type centers and Mie scattering from Mg precipitates, respectively. DC electrical measurements using the four and two-point probe methods, between 295 and 490 K, were used to characterize the electrical conductivity of the implanted area (Meshakim and Tanabe, 2001). Measurements in this temperature range indicate that: (1) the electrical conductivity is thermally activated independently of crystallographic orientation, (2) resistance values in the implanted region decrease with fluence levels, and (3) the I–V characteristic of electrical contacts in samples with perpendicular c axis orientation is clearly ohmic, whereas contacts are blocking in samples with parallel c axis. When thin layers are sequentially removed from the implanted region by immersing the sample in a hot solution of nitric and fluorhydric acids the electrical resistance increases until reaching the values of non-implanted crystal (Jheeta et al., 2006). We conclude that the enhancement in conductivity observed in the implanted regions is related to the intrinsic defects created by the implantation rather than to the implanted Mg ions (da Silva et al., 2002; Tardío et al., 2001; Tardío et al., 2008).

  16. Clathrate hydrates - the energy of the future an overview and a postulated formation mechanism

    International Nuclear Information System (INIS)

    Pratt, R.M.

    2000-01-01

    Clathrate hydrates are non-stoichiometric compounds that form when water and certain low molecular weight hydrocarbons coexist at high pressures and low temperatures. The majority of the earth hydrocarbons are in the hydrate phase and are primarily located along the ocean bottoms and to a lesser degree in the permafrost regions. In addition, hydrate formation is induced in undersea gas transmission lines and causes costly pipeline plugs and requires expensive inhibition measures to be taken. Therefore, both a stick and a carrot motivate hydrate research. They are a costly and dangerous nuisance to the oil and gas industry and represent a tremendous, untapped energy resource of the future. The formation mechanism of clathrate hydrate formation has always been shrouded in mystery, and an ongoing debate has ensued as to whether their formation is a bulk or surface phenomenon. Molecular dynamics simulation and fractal modeling suggest that this may be an irrelevant issue and that two independent factors contribute to the symmetrical ordered structure of clathrate hydrates: hydrophobic hydration of hydrocarbon molecules in water and formation of linked cavities as these small clusters aggregate. (Author)

  17. Formation Mechanism and Binding Energy for Body-Centred Regular Icosahedral Structure of Li13 Cluster

    International Nuclear Information System (INIS)

    Liu Weina; Li Ping; Gou Qingquan; Zhao Yanping

    2008-01-01

    The formation mechanism for the body-centred regular icosahedral structure of Li 13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li 13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of -96.951 39 a.u. at R = 5.46a 0 . When R approaches to infinity, the total energy of thirteen lithium atoms has the value of -96.564 38 a.u. So the binding energy of Li 13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li 13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li 2 , 0.494 eV for Li 3 , 0.7878 eV for Li 4 , 0.632 eV for Li 5 , and 0.674 eV for Li 7 calculated by us previously. This means that the Li 13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy

  18. Electron microscopic in situ study of phase and defect formation in Bi2Sr2CaCu2Oy single crystals in heating

    International Nuclear Information System (INIS)

    Goncharov, V.A.; Ignat'eva, E.Yu.; Osip'yan, Yu.A.; Suvorov, Eh.V.

    1997-01-01

    The nonthermal effect of electron irradiation on generating of new phases and structural defects has been uncovered during the investigation of structural variations of monocrystals Bi 2 Sr 2 CaCu 2 O y on heating in situ. The stability of the modulated structure and the package defects to heating under the electron beam action and in the absence of the irradiation has been studied

  19. In situ enhancement of the blue photoluminescence of colloidal Ga2O3 nanocrystals by promotion of defect formation in reducing conditions.

    Science.gov (United States)

    Wang, Ting; Radovanovic, Pavle V

    2011-07-07

    We demonstrate redox control of defect-based photoluminescence efficiency of colloidal γ-Ga(2)O(3) nanocrystals. Reducing environment leads to an increase in photoluminescence intensity by enhancing the concentration of oxygen vacancies, while the blue emission is suppressed in oxidative conditions. These results enable optimization of nanocrystal properties by in situ defect manipulation. This journal is © The Royal Society of Chemistry 2011

  20. Up-scaling, formative phases, and learning in the historical diffusion of energy technologies

    International Nuclear Information System (INIS)

    Wilson, Charlie

    2012-01-01

    The 20th century has witnessed wholesale transformation in the energy system marked by the pervasive diffusion of both energy supply and end-use technologies. Just as whole industries have grown, so too have unit sizes or capacities. Analysed in combination, these unit level and industry level growth patterns reveal some consistencies across very different energy technologies. First, the up-scaling or increase in unit size of an energy technology comes after an often prolonged period of experimentation with many smaller-scale units. Second, the peak growth phase of an industry can lag these increases in unit size by up to 20 years. Third, the rate and timing of up-scaling at the unit level is subject to countervailing influences of scale economies and heterogeneous market demand. These observed patterns have important implications for experience curve analyses based on time series data covering the up-scaling phases of energy technologies, as these are likely to conflate industry level learning effects with unit level scale effects. The historical diffusion of energy technologies also suggests that low carbon technology policies pushing for significant jumps in unit size before a ‘formative phase’ of experimentation with smaller-scale units are risky. - Highlights: ► Comparative analysis of energy technology diffusion. ► Consistent pattern of sequential formative, up-scaling, and growth phases. ► Evidence for conflation of industry level learning effects with unit level up-scaling. ► Implications for experience curve analyses and technology policy.

  1. Effect of manufacturing method on the magnetic properties and formation of structural defects in Fe61Co10Y8Zr1B20 amorphous alloy

    International Nuclear Information System (INIS)

    Nabialek, M.G.; Pietrusiewicz, P.; Dospial, M.J.; Szota, M.; Błoch, K.; Gruszka, K.; Oźga, K.; Garus, S.

    2014-01-01

    Highlights: • Influence of manufacturing method on structural defects was studied. • Samples were obtained by the use of injection-casting and melt-spinning techniques. • The defects have been indirectly analyzed by approach to ferromagnetic saturation. • Prolonged solidification time allows recombination of atoms arrangement in a volume. • That reduce internal stress and leads to increase in the packing density of atoms. - Abstract: Soft magnetic properties of amorphous alloys are determined by their structure, which strongly depends on their manufacturing method. Alloys obtained in the form of conventional amorphous alloys (tapes) are cooled with a much higher rate than the material obtained in the form of tiles by the injection casting method. The cooling rate and production method determines the type and number of structural defects created in the volume of produced samples. The paper presents an indirect method for the analysis of structural defects and their effect on the magnetic properties of studied alloys. Basing on initial magnetization curve analysis in the area of so-called approach to ferromagnetic saturation was found that point defects were forming in the samples in the form of tapes. The magnetization process of tiles were influenced by the presence of conglomerates of point defects called quasidislocation dipoles

  2. Natural defects and defects created by ionic implantation in zinc tellurium

    International Nuclear Information System (INIS)

    Roche, J.P.; Dupuy, M.; Pfister, J.C.

    1977-01-01

    Various defects have been studied in ZnTe crystals by transmission electron microscope and by scanning electron microscope in cathodo-luminescence mode: grain boundaries, sub-grain boundaries, twins. Ionic implants of boron (100 keV - 2x10 14 and 10 15 ions cm -2 ) were made on these crystals followed by isochrone annealing (30 minutes) of zinc under partial pressure at 550, 650 and 750 0 C. The nature of the defects was determined by transmission electron microscope: these are interstitial loops (b=1/3 ) the size of which varies between 20 A (non-annealed sample) and 180A (annealed at 750 0 C). The transmission electron microscope was also used to make concentration profiles of defects depending on depth. It is found that for the same implant (2x10 14 ions.cm -2 ), the defect peak moves towards the exterior of the crystal as the annealing temperature rises (400 - 1000 and 7000 A for the three annealings). These results are explained from a model which allows for the coalescence of defects and considers the surface of the sample as being the principal source of vacancies. During the annealings, the migration of vacancies brings about the gradual annihilation of the implant defects. The adjustment of certain calculation parameters on the computer result in giving 2 eV as energy value for the formation of vacancies [fr

  3. Nucleation of voids and other irradiation-produced defect aggregates

    International Nuclear Information System (INIS)

    Wiedersich, H.; Katz, J.L.

    1976-01-01

    The nucleation of defect clusters in crystalline solids from radiation-produced defects is different from the usual nucleation processes in one important aspect: the condensing defects, interstitial atoms and vacancies, can mutually annihilate and are thus similar to matter and antimatter. The nucleation process is described as the simultaneous reaction of vacancies and interstitials (and gas atoms if present) with embryos of all sizes. The reaction rates for acquisition of point defects (and gas atoms) are calculated from their respective jump frequencies and concentrations in the supersaturated system. The reaction rates for emission of point defects are derived from the free energies of the defect clusters in the thermodynamic equilibrium system, i.e., the system without excess point defects. This procedure differs from that used in conventional nucleation theory and permits the inclusion of the ''antimatter'' defect into the set of reaction-rate equations in a straightforward manner. The method is applied to steady-state nucleation, during irradiation, of both dislocation loops and voids in the absence and in the presence of immobile and mobile gas. The predictions of the nucleation theory are shown to be in qualitative agreement with experimental observations, e.g., void densities increase with increasing displacement rates; gases such as helium enhance void nucleation; at low displacement rates and at high temperatures the presence of gas is essential to void formation. For quantitative predictions, the theory must be extended to include the termination of nucleation

  4. Operational design and pressure response of large-scale compressed air energy storage in porous formations

    Science.gov (United States)

    Wang, Bo; Bauer, Sebastian

    2017-04-01

    With the rapid growth of energy production from intermittent renewable sources like wind and solar power plants, large-scale energy storage options are required to compensate for fluctuating power generation on different time scales. Compressed air energy storage (CAES) in porous formations is seen as a promising option for balancing short-term diurnal fluctuations. CAES is a power-to-power energy storage, which converts electricity to mechanical energy, i.e. highly pressurized air, and stores it in the subsurface. This study aims at designing the storage setup and quantifying the pressure response of a large-scale CAES operation in a porous sandstone formation, thus assessing the feasibility of this storage option. For this, numerical modelling of a synthetic site and a synthetic operational cycle is applied. A hypothetic CAES scenario using a typical anticline structure in northern Germany was investigated. The top of the storage formation is at 700 m depth and the thickness is 20 m. The porosity and permeability were assumed to have a homogenous distribution with a value of 0.35 and 500 mD, respectively. According to the specifications of the Huntorf CAES power plant, a gas turbine producing 321 MW power with a minimum inlet pressure of 43 bars at an air mass flowrate of 417 kg/s was assumed. Pressure loss in the gas wells was accounted for using an analytical solution, which defines a minimum bottom hole pressure of 47 bars. Two daily extraction cycles of 6 hours each were set to the early morning and the late afternoon in order to bypass the massive solar energy production around noon. A two-year initial filling of the reservoir with air and ten years of daily cyclic operation were numerically simulated using the Eclipse E300 reservoir simulator. The simulation results show that using 12 wells the storage formation with a permeability of 500 mD can support the required 6-hour continuous power output of 321MW, which corresponds an energy output of 3852 MWh per

  5. Density Functional Theory Study on Defect Feature of AsGaGaAs in Gallium Arsenide

    Directory of Open Access Journals (Sweden)

    Deming Ma

    2015-01-01

    Full Text Available We investigate the defect feature of AsGaGaAs defect in gallium arsenide clusters in detail by using first-principles calculations based on the density functional theory (DFT. Our calculations reveal that the lowest donor level of AsGaGaAs defect on the gallium arsenide crystal surface is 0.85 eV below the conduction band minimum, while the lowest donor level of the AsGaGaAs defect inside the gallium arsenide bulk is 0.83 eV below the bottom of the conduction band, consistent with gallium arsenide EL2 defect level of experimental value (Ec-0.82 eV. This suggests that AsGaGaAs defect is one of the possible gallium arsenide EL2 deep-level defects. Moreover, our results also indicate that the formation energies of internal AsGaGaAs and surface AsGaGaAs defects are predicted to be around 2.36 eV and 5.54 eV, respectively. This implies that formation of AsGaGaAs defect within the crystal is easier than that of surface. Our results offer assistance in discussing the structure of gallium arsenide deep-level defect and its effect on the material.

  6. Acetate formation in the energy metabolism of parasitic helminths and protists.

    Science.gov (United States)

    Tielens, Aloysius G M; van Grinsven, Koen W A; Henze, Katrin; van Hellemond, Jaap J; Martin, William

    2010-03-15

    Formation and excretion of acetate as a metabolic end product of energy metabolism occurs in many protist and helminth parasites, such as the parasitic helminths Fasciola hepatica, Haemonchus contortus and Ascaris suum, and the protist parasites, Giardia lamblia, Entamoeba histolytica, Trichomonas vaginalis as well as Trypanosoma and Leishmania spp. In all of these parasites acetate is a main end product of their energy metabolism, whereas acetate formation does not occur in their mammalian hosts. Acetate production might therefore harbour novel targets for the development of new anti-parasitic drugs. In parasites, acetate is produced from acetyl-CoA by two different reactions, both involving substrate level phosphorylation, that are catalysed by either a cytosolic acetyl-CoA synthetase (ACS) or an organellar acetate:succinate CoA-transferase (ASCT). The ACS reaction is directly coupled to ATP synthesis, whereas the ASCT reaction yields succinyl-CoA for ATP formation via succinyl-CoA synthetase (SCS). Based on recent work on the ASCTs of F. hepatica, T. vaginalis and Trypanosoma brucei we suggest the existence of three subfamilies of enzymes within the CoA-transferase family I. Enzymes of these three subfamilies catalyse the ASCT reaction in eukaryotes via the same mechanism, but the subfamilies share little sequence homology. The CoA-transferases of the three subfamilies are all present inside ATP-producing organelles of parasites, those of subfamily IA in the mitochondria of trypanosomatids, subfamily IB in the mitochondria of parasitic worms and subfamily IC in hydrogenosome-bearing parasites. Together with the recent characterisation among non-parasitic protists of yet a third route of acetate formation involving acetate kinase (ACK) and phosphotransacetylase (PTA) that was previously unknown among eukaryotes, these recent developments provide a good opportunity to have a closer look at eukaryotic acetate formation. (c) 2010 Australian Society for Parasitology

  7. Self-organization processes and nanocluster formation in crystal lattices by low-energy ion irradiation

    International Nuclear Information System (INIS)

    Tereshko, I.; Abidzina, V.; Tereshko, A.; Glushchenko, V.; Elkin, I.

    2007-01-01

    The goal of this paper is to study self-organization processes that cause nanostructural evolution in nonlinear crystal media. The subjects of the investigation were nonlinear homogeneous and heterogeneous atom chains. The method of computer simulation was used to investigate the interaction between low-energy ions and crystal lattices. It was based on the conception of three-dimensional lattice as a nonlinear atom chain system. We showed that that in homogeneous atom chains critical energy needed for self-organization processes development is less than for nonlinear atom chain with already embedded clusters. The possibility of nanostructure formation was studied by a molecular dynamics method of nonlinear oscillations in atomic oscillator systems of crystal lattices after their low-energy ion irradiation. (authors)

  8. Defects in Cu(In,Ga)Se{sub 2} chalcopyrite semiconductors: a comparative study of material properties, defect states, and photovoltaic performance

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Qing; Gunawan, Oki; Copel, Matthew; Reuter, Kathleen B; Chey, S Jay; Mitzi, David B [IBM T.J. Watson Research Center, Yorktown Heights, NY (United States); Deline, Vaughn R [IBM Almaden Resesarch Center, San Jose, CA (United States)

    2011-10-15

    Understanding defects in Cu(In,Ga)(Se,S){sub 2} (CIGS), especially correlating changes in the film formation process with differences in material properties, photovoltaic (PV) device performance, and defect levels extracted from admittance spectroscopy, is a critical but challenging undertaking due to the complex nature of this polycrystalline compound semiconductor. Here we present a systematic comparative study wherein varying defect density levels in CIGS films were intentionally induced by growing CIGS grains using different selenium activity levels. Material characterization results by techniques including X-ray diffraction, scanning electron microscopy, transmission electron microscopy, secondary ion mass spectrometry, X-ray photoelectron spectroscopy, and medium energy ion scattering indicate that this process variation, although not significantly affecting CIGS grain structure, crystal orientation, or bulk composition, leads to enhanced formation of a defective chalcopyrite layer with high density of indium or gallium at copper antisite defects ((In, Ga){sub Cu}) near the CIGS surface, for CIGS films grown with insufficient selenium supply. This defective layer or the film growth conditions associated with it is further linked with observed current-voltage characteristics, including rollover and crossover behavior, and a defect state at around 110 meV (generally denoted as the N1 defect) commonly observed in admittance spectroscopy. The impact of the (In, Ga){sub Cu} defects on device PV performance is also established. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. The voltage defects and the energy quality in the secondary network planning; As imperfeicoes de tensao e a qualidade de energia no planejamento da rede secundaria

    Energy Technology Data Exchange (ETDEWEB)

    Gouvea, M.R.; Kagan, N.; Miguel Filho, M. [Sao Paulo Univ., SP (Brazil). Escola Politecnica. Dept. de Engenharia de Energia e Automacao Eletricas; Arango, H. [Escola Federal de Engenharia de Itajuba, MG (Brazil)

    1996-07-01

    This article presents the technical and economical study and evaluation of the voltage deviations which occur in low voltage overhead network. The voltage defects considered in this work result from the different levels of energy absorption imposed by the consumers, and presents a diversity characterized by random behavior in time and space. The methodology is based on consumption statistical simulation, establishing the imperfection levels in the delivery points, which are converted to economic values for correctly reflecting the economic faults. The simulations are performed on typical network configurations which allow the results aggregation in a global level.

  10. MgH Rydberg series: Transition energies from electron propagator theory and oscillator strengths from the molecular quantum defect orbital method

    Science.gov (United States)

    Corzo, H. H.; Velasco, A. M.; Lavín, C.; Ortiz, J. V.

    2018-02-01

    Vertical excitation energies belonging to several Rydberg series of MgH have been inferred from 3+ electron-propagator calculations of the electron affinities of MgH+ and are in close agreement with experiment. Many electronically excited states with n > 3 are reported for the first time and new insight is given on the assignment of several Rydberg series. Valence and Rydberg excited states of MgH are distinguished respectively by high and low pole strengths corresponding to Dyson orbitals of electron attachment to the cation. By applying the Molecular Quantum Defect Orbital method, oscillator strengths for electronic transitions involving Rydberg states also have been determined.

  11. Wave energy focusing to subsurface poroelastic formations to promote oil mobilization

    KAUST Repository

    Karve, P. M.

    2015-04-22

    We discuss an inverse source formulation aimed at focusing wave energy produced by ground surface sources to target subsurface poroelastic formations. The intent of the focusing is to facilitate or enhance the mobility of oil entrapped within the target formation. The underlying forward wave propagation problem is cast in two spatial dimensions for a heterogeneous poroelastic target embedded within a heterogeneous elastic semi-infinite host. The semi-infiniteness of the elastic host is simulated by augmenting the (finite) computational domain with a buffer of perfectly matched layers. The inverse source algorithm is based on a systematic framework of partial-differential-equation-constrained optimization. It is demonstrated, via numerical experiments, that the algorithm is capable of converging to the spatial and temporal characteristics of surface loads that maximize energy delivery to the target formation. Consequently, the methodology is well-suited for designing field implementations that could meet a desired oil mobility threshold. Even though the methodology, and the results presented herein are in two dimensions, extensions to three dimensions are straightforward.

  12. Formation Energies and Electronic Properties of Vanadium Carbides Found in High Strength Steel Alloys

    Science.gov (United States)

    Limmer, Krista; Medvedeva, Julia

    2013-03-01

    Carbide formation and stabilization in steels is of great interest owing to its effect on the microstructure and properties of the Fe-based alloys. The appearance of carbides with different metal/C ratios strongly depends on the carbon concentration, alloy composition as well as the heat treatment. Strong carbide-forming elements such as Ti, V, and Nb have been used in microalloyed steels; with VC showing an increased solubility in the iron matrix as compared with TiC and NbC. This allows for dissolution of the VC into the steel during heating and fine precipitation during cooling. In addition to VC, the primary vanadium carbide with cubic structure, a wide range of non-stoichiometric compositions VCy with y varying from 0.72 to 0.88, has been observed. This range includes two ordered compounds, V8C7 and V6C5. In this study, first-principles density functional theory (DFT) is employed to examine the stability of the binary carbides by calculating their formation energies. We compare the local structures (atomic coordination, bond distances and angles) and the density of states in optimized geometries of the carbides. Further, the effect of alloying additions, such as niobium and titanium, on the carbide stabilization is investigated. We determine the energetically preferable substitutional atom location in each carbide and study the impurity distribution as well as its role in the carbide formation energy and electronic structure.

  13. Point defects in platinum

    International Nuclear Information System (INIS)

    Piercy, G.R.

    1960-01-01

    An investigation was made of the mobility and types of point defect introduced in platinum by deformation in liquid nitrogen, quenching into water from 1600 o C, or reactor irradiation at 50 o C. In all cases the activation energy for motion of the defect was determined from measurements of electrical resistivity. Measurements of density, hardness, and x-ray line broadening were also made there applicable. These experiments indicated that the principal defects remaining in platinum after irradiation were single vacant lattice sites and after quenching were pairs of vacant lattice sites. Those present after deformation In liquid nitrogen were single vacant lattice sites and another type of defect, perhaps interstitial atoms. (author)

  14. Metastable gravity on classical defects

    International Nuclear Information System (INIS)

    Ringeval, Christophe; Rombouts, Jan-Willem

    2005-01-01

    We discuss the realization of metastable gravity on classical defects in infinite-volume extra dimensions. In dilatonic Einstein gravity, it is found that the existence of metastable gravity on the defect core requires violation of the dominant energy condition for codimension N c =2 defects. This is illustrated with a detailed analysis of a six-dimensional hyperstring minimally coupled to dilaton gravity. We present the general conditions under which a codimension N c >2 defect admits metastable modes, and find that they differ from lower codimensional models in that, under certain conditions, they do not require violation of energy conditions to support quasilocalized gravity

  15. Immobile defects in ferroelastic walls: Wall nucleation at defect sites

    Science.gov (United States)

    He, X.; Salje, E. K. H.; Ding, X.; Sun, J.

    2018-02-01

    Randomly distributed, static defects are enriched in ferroelastic domain walls. The relative concentration of defects in walls, Nd, follows a power law distribution as a function of the total defect concentration C: N d ˜ C α with α = 0.4 . The enrichment Nd/C ranges from ˜50 times when C = 10 ppm to ˜3 times when C = 1000 ppm. The resulting enrichment is due to nucleation at defect sites as observed in large scale MD simulations. The dynamics of domain nucleation and switching is dependent on the defect concentration. Their energy distribution follows the power law with exponents during yield between ɛ ˜ 1.82 and 2.0 when the defect concentration increases. The power law exponent is ɛ ≈ 2.7 in the plastic regime, independent of the defect concentration.

  16. Formation of SiC using low energy CO2 ion implantation in silicon

    International Nuclear Information System (INIS)

    Sari, A.H.; Ghorbani, S.; Dorranian, D.; Azadfar, P.; Hojabri, A.R.; Ghoranneviss, M.

    2008-01-01

    Carbon dioxide ions with 29 keV energy were implanted into (4 0 0) high-purity p-type silicon wafers at nearly room temperature and doses in the range between 1 x 10 16 and 3 x 10 18 ions/cm 2 . X-ray diffraction analysis (XRD) was used to characterize the formation of SiC in implanted Si substrate. The formation of SiC and its crystalline structure obtained from above mentioned technique. Topographical changes induced on silicon surface, grains and evaluation of them at different doses observed by atomic force microscopy (AFM). Infrared reflectance (IR) and Raman scattering measurements were used to reconfirm the formation of SiC in implanted Si substrate. The electrical properties of implanted samples measured by four point probe technique. The results show that implantation of carbon dioxide ions directly leads to formation of 15R-SiC. By increasing the implantation dose a significant changes were also observed on roughness and sheet resistivity properties.

  17. Ionic Strength Modulation of the Free Energy Landscape of Aβ40 Peptide Fibril Formation.

    Science.gov (United States)

    Abelein, Axel; Jarvet, Jüri; Barth, Andreas; Gräslund, Astrid; Danielsson, Jens

    2016-06-01

    Protein misfolding and formation of cross-β structured amyloid fibrils are linked to many neurodegenerative disorders. Although recently developed quantitative approaches have started to reveal the molecular nature of self-assembly and fibril formation of proteins and peptides, it is yet unclear how these self-organization events are precisely modulated by microenvironmental factors, which are known to strongly affect the macroscopic aggregation properties. Here, we characterize the explicit effect of ionic strength on the microscopic aggregation rates of amyloid β peptide (Aβ40) self-association, implicated in Alzheimer's disease. We found that physiological ionic strength accelerates Aβ40 aggregation kinetics by promoting surface-catalyzed secondary nucleation reactions. This promoted catalytic effect can be assigned to shielding of electrostatic repulsion between monomers on the fibril surface or between the fibril surface itself and monomeric peptides. Furthermore, we observe the formation of two different β-structured states with similar but distinct spectroscopic features, which can be assigned to an off-pathway immature state (Fβ*) and a mature stable state (Fβ), where salt favors formation of the Fβ fibril morphology. Addition of salt to preformed Fβ* accelerates transition to Fβ, underlining the dynamic nature of Aβ40 fibrils in solution. On the basis of these results we suggest a model where salt decreases the free-energy barrier for Aβ40 folding to the Fβ state, favoring the buildup of the mature fibril morphology while omitting competing, energetically less favorable structural states.

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

    Energy Technology Data Exchange (ETDEWEB)

    Setyawan, Wahyu [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Nandipati, Giridhar [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Roche, Kenneth J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Univ. of Washington, Seattle, WA (United States); Heinisch, Howard L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Wirth, Brian D. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab., Oak Ridge, TN (United States); Kurtz, Richard J. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2015-07-01

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

  19. Metabolic Energy Demand Is Not Increased during Initial Shell Formation of Bivalves Exposed to Aragonite Undersaturation

    Science.gov (United States)

    Pan, F.; Frieder, C.; Applebaum, S.; Manahan, D. T.

    2016-02-01

    The Pacific oyster, Crassostrea gigas, is a major commercial species in global aquaculture. Ocean acidification is having a negative effect on larval production of this species, so the mechanisms of this impact are of considerable interest. Formation of new shell in C. gigas during the first 2-days post-fertilization results in a rapid six-fold increase in total mass. This period of early development has high sensitivity to changes in carbonate chemistry, in particular aragonite saturation state (Ω). An elevated energy cost for calcification at low Ω is often invoked as a mechanism. In this study, we characterized the developmental progression of first shell formation, total metabolic expenditure, and underlying biochemical processes of energy allocation during early development of C. gigas, under control (Ω >> 1) and undersaturated conditions (Ω pump activity (Na+, K+-ATPase) between the two treatments. We conclude that early development to the shelled-veliger larval stage does not require more energy at undersaturation. This finding helps constrain potential mechanisms of larval sensitivity to ocean acidification and narrows the focus for possible mitigation strategies for oyster aquaculture production.

  20. Standard molar Gibbs free energy of formation of URh3(s)

    International Nuclear Information System (INIS)

    Prasad, Rajendra; Sayi, Y.S.; Radhakrishna, J.; Yadav, C.S.; Shankaran, P.S.; Chhapru, G.C.

    1992-01-01

    Equilibrium partial pressures of CO(g) over the system (UO 2 (s) + C(s) + Rh(s) + URh 3 (s)) were measured in the temperature range 1327 - 1438 K. Standard Gibbs molar free energy of formation of URh 3 (Δ f G o m ) in the above temperature range can be expressed as Δ f G o m (URh 3 ,s,T)+-3.0(kJ/mol)= -348.165 + 0.03144 T(K). The second and third law enthalpy of formation, ΔfH o m (URh 3 ,s,298.15 K) are (-318.4 +- 3.0) and (298.3 +- 2.5) kJ/mol respectively. (author). 7 refs., 3 tabs

  1. A kinetic Monte Carlo study on the role of defects and detachment in the formation and growth of In chains on Si(100)

    International Nuclear Information System (INIS)

    Albao, Marvin A; Chuang, F-C; Evans, J W

    2009-01-01

    Deposition on a Si(100) surface and subsequent self-assembly of In atoms into one-dimensional (1D) atomic chains at room temperature is investigated via kinetic Monte Carlo simulation of a suitable atomistic model. Model development is guided by recent experimental observations in which 1D In chains nucleate effectively exclusively at C-type defects, although In atoms can detach from chains. We find that a monotonically decreasing form of the scaled island size distribution (ISD) is consistent with a high defect density which facilitates persistent chain nucleation even at relatively high coverages. The predominance of heterogeneous nucleation may be attributed to several factors including low surface diffusion barriers, a high defect density, and relatively weak In-In binding.

  2. Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

    Science.gov (United States)

    Pogosov, V. V.; Reva, V. I.

    2018-04-01

    Self-consistent computations of the monovacancy formation energy are performed for Na N , Mg N , and Al N (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and "bubble vacancy blowing" are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

  3. Point defect thermodynamics and diffusion in Fe3C: A first-principles study

    International Nuclear Information System (INIS)

    Chao Jiang; Uberuaga, B.P.; Srinivasan, S.G.

    2008-01-01

    The point defect structure of cementite (Fe 3 C) is investigated using a combination of the statistical mechanical Wagner-Schottky model and first-principles calculations within the generalized gradient approximation. Large 128-atom supercells are employed to obtain fully converged point defect formation energies. The present study unambiguously shows that carbon vacancies and octahedral carbon interstitials are the structural defects in C-depleted and C-rich cementite, respectively. The dominant thermal defects in C-depleted and stoichiometric cementite are found to be carbon Frenkel pairs. In C-rich cementite, however, the primary thermal excitations are strongly temperature-dependent: interbranch, Schottky and Frenkel defects dominate successively with increasing temperature. Using the nudged elastic band technique, the migration barriers of major point defects in cementite are also determined and compared with available experiments in the literature

  4. Radiation effects and damage formation in semiconductors due to high-energy ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Kamarou, A.

    2006-11-07

    The object of this thesis was the study of ion-beam induced damage formation and annealing in crystalline and conventionally predamaged Ge, GaAs, and InP. The samples were irradiated either at {approx}80 K or at room temperature with Kr, Xe, or Au ions with specific energy of about 0.3 MeV/u to 3 MeV/u. Thereafter the samples were studied by means of Rutherford backscattering spectroscopy and/or transmission electron microscopy.

  5. Global format for energy-momentum based time integration in nonlinear dynamics

    DEFF Research Database (Denmark)

    Krenk, Steen

    2014-01-01

    A global format is developed for momentum and energy consistent time integration of second‐order dynamic systems with general nonlinear stiffness. The algorithm is formulated by integrating the state‐space equations of motion over the time increment. The internal force is first represented...... of mean value products at the element level or explicit use of a geometric stiffness matrix. An optional monotonic algorithmic damping, increasing with response frequency, is developed in terms of a single damping parameter. In the solution procedure, the velocity is eliminated and the nonlinear...

  6. Radiation effects and damage formation in semiconductors due to high-energy ion irradiation

    International Nuclear Information System (INIS)

    Kamarou, A.

    2006-01-01

    The object of this thesis was the study of ion-beam induced damage formation and annealing in crystalline and conventionally predamaged Ge, GaAs, and InP. The samples were irradiated either at ∼80 K or at room temperature with Kr, Xe, or Au ions with specific energy of about 0.3 MeV/u to 3 MeV/u. Thereafter the samples were studied by means of Rutherford backscattering spectroscopy and/or transmission electron microscopy

  7. Formation of the US global energy strategy in 1991-2015

    Directory of Open Access Journals (Sweden)

    Nikolay Vladimirovich Ponomarev

    2016-12-01

    Full Text Available The article explores the formation of US global energy strategy in the timeframe of 1991-2015 and shifting emphasis in strategic documents indicating new regional priorities. Provisions concerning international energy interests of the United States can be traced back to the very first national security strategy and appear to be inherent core element of the American foreign policy. Due to domestic energy consumption patterns and cold war era strategic perception of fuel reserves US policy has been extensively centered on hydrocarbon resources. It proceeded from initial focus on the Persian Gulf to a global level commitment to ensure all-out output growth and transfer routs diversification for oil and gas exports in a number of key regions including the Caspian, and the Gulf of Guinea. By mid 2000s the US had become increasingly concerned with countering international influence and limiting regional clout of great powers that were pursuing independent policy and relying on state control of national energy companies and foreign energy assets, labeled as «resource nationalism». At the dawn of a new decade climate change in the Arctic and the rise of Indo-Asia-Pacific as a new global foremost transport and economic hub brought these rich in resources and critical in terms of resources shipping maritime domains to the forefront of US policy. Although the US prepares to assume the role of energy exporting country in the wake of shale oil and gas revolution that didn’t cause revision of this strategy but is merely supplementing it with a new international leverage. Revealed continuity rests on interpretation of unconstrained extraction and transit of hydrocarbon supplies to the world market and safety of the transit spaces as essential prerequisites for the stability of the US-centric global economy and entire postbipolar world order. Significant reliance on military instruments to maintain regional security regimes for international energy exports

  8. Defects and defect processes in nonmetallic solids

    CERN Document Server

    Hayes, W

    2004-01-01

    This extensive survey covers defects in nonmetals, emphasizing point defects and point-defect processes. It encompasses electronic, vibrational, and optical properties of defective solids, plus dislocations and grain boundaries. 1985 edition.

  9. Gibbs free energy of formation of lanthanum rhodate by quadrupole mass spectrometer

    International Nuclear Information System (INIS)

    Prasad, R.; Banerjee, Aparna; Venugopal, V.

    2003-01-01

    The ternary oxide in the system La-Rh-O is of considerable importance because of its application in catalysis. Phase equilibria in the pseudo-binary system La 2 O 3 -Rh 2 O 3 has been investigated by Shevyakov et. al. Gibbs free energy of LaRhO 3 (s) was determined by Jacob et. al. using a solid state Galvanic cell in the temperature range 890 to 1310 K. No other thermodynamic data were available in the literature. Hence it was decided to determine Gibbs free energy of formation of LaRhO 3 (s) by an independent technique, viz. quadrupole mass spectrometer (QMS) coupled with a Knudsen effusion cell and the results are presented

  10. Photophysics of conjugated polymers: interplay between Förster energy migration and defect concentration in shaping a photochemical funnel in PPV.

    Science.gov (United States)

    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.

  11. Electrical conductivity of In2O3 and Ga2O3 after low temperature ion irradiation; implications for instrinsic defect formation and charge neutrality level.

    Science.gov (United States)

    Vines, L; Bhoodoo, C; von Wenckstern, H; Grundmann, M

    2017-12-13

    The evolution of sheet resistance of n-type In 2 O 3 and Ga 2 O 3 exposed to bombardment with MeV 12 C and 28 Si ions at 35 K is studied in situ. While the sheet resistance of Ga 2 O 3 increased by more than eight orders of magnitude as a result of ion irradiation, In 2 O 3 showed a more complex defect evolution and became more conductive when irradiated at the highest doses. Heating up to room temperature reduced the sheet resistivity somewhat, but Ga 2 O 3 remained highly resistive, while In 2 O 3 showed a lower resistance than as deposited samples. Thermal admittance spectroscopy and deep level transient spectroscopy did not reveal new defect levels for irradiation up to [Formula: see text] cm -2 . A model where larger defect complexes preferentially produce donor like defects in In 2 O 3 is proposed, and may reveal a microscopic view of a charge neutrality level within the conduction band, as previously proposed.

  12. Electrical conductivity of In2O3 and Ga2O3 after low temperature ion irradiation; implications for instrinsic defect formation and charge neutrality level

    Science.gov (United States)

    Vines, L.; Bhoodoo, C.; von Wenckstern, H.; Grundmann, M.

    2018-01-01

    The evolution of sheet resistance of n-type In2O3 and Ga2O3 exposed to bombardment with MeV 12C and 28Si ions at 35 K is studied in situ. While the sheet resistance of Ga2O3 increased by more than eight orders of magnitude as a result of ion irradiation, In2O3 showed a more complex defect evolution and became more conductive when irradiated at the highest doses. Heating up to room temperature reduced the sheet resistivity somewhat, but Ga2O3 remained highly resistive, while In2O3 showed a lower resistance than as deposited samples. Thermal admittance spectroscopy and deep level transient spectroscopy did not reveal new defect levels for irradiation up to 2 × 1012 cm-2. A model where larger defect complexes preferentially produce donor like defects in In2O3 is proposed, and may reveal a microscopic view of a charge neutrality level within the conduction band, as previously proposed.

  13. Environmental Assessment: Geothermal Energy Geopressure Subprogram. Gulf Coast Well Testing Activity, Frio Formation, Texas and Louisiana

    Energy Technology Data Exchange (ETDEWEB)

    None

    1978-02-01

    This Environmental Assessment (EA) has been prepared to provide the environmental input into the Division of Geothermal Energy's decisions to expand the geothermal well testing activities to include sites in the Frio Formation of Texas and Louisiana. It is proposed that drilling rigs be leased before they are removed from sites in the formation where drilling for gas or oil exploration has been unsuccessful and that the rigs be used to complete the drilling into the geopressured zone for resource exploration. This EA addresses, on a regional basis, the expected activities, affected environment, and the possible impacts in a broad sense as they apply to the Gulf Coast well testing activity of the Geothermal Energy Geopressure Subprogram of the Department of Energy. Along the Texas and Louisiana Gulf Coast (Plate 1 and Overlay, Atlas) water at high temperatures and high pressures is trapped within Gulf basin sediments. The water is confined within or below essentially impermeable shale sequences and carries most or all of the overburden pressure. Such zones are referred to as geopressured strata. These fluids and sediments are heated to abnormally high temperatures (up to 260 C) and may provide potential reservoirs for economical production of geothermal energy. The obvious need in resource development is to assess the resource. Ongoing studies to define large-sand-volume reservoirs will ultimately define optimum sites for drilling special large diameter wells to perform large volume flow production tests. in the interim, existing well tests need to be made to help define and assess the resource.

  14. Solid oxide galvanic cell for determination of Gibbs energy of formation of Tb6UO12(s)

    International Nuclear Information System (INIS)

    Sahu, Manjulata; Dash, Smruti

    2013-01-01

    Citrate-nitrate combustion method was used to synthesise Tb 6 UO 12 (s). Gibbs energy of formation of Tb 6 UO 12 (s) was measured using solid oxide galvanic cell in the temperature range 957-1175 K. (author)

  15. Energy deposition and the formation of biologically significant lesions by accelerated ions

    International Nuclear Information System (INIS)

    Kiefer, J.

    1985-01-01

    The assumption that the number of biologically significant lesions depends only on the amount of of energy absorbed in a critical cellular site is not able to explain the increase of RBE with LET and leads to large discrepancies between predicted and measured inactivation cross sections in the LET range between 20 and 200 keV.μm -1 . It has, therefore, to be concluded that not only the amount of energy absorbed but also the spatial pattern of this deposition plays a decisive role. In the model presented it is postulated that two or more energy deposition events in nanometre sites are required for the formation of biologically significant lesions. This cooperative action has to take place in very short times so that only interactions within a single particle track contribute. The mathematical treatment will be outlined and qualitatively shown that the model is able to predict RBE-LET relationships. The calculations use a track structure model based on classical collision mechanics. It is compared with existing experimental results showing good agreement at least for higher particle energies. (author)

  16. Enhanced conformational sampling to visualize a free-energy landscape of protein complex formation.

    Science.gov (United States)

    Iida, Shinji; Nakamura, Haruki; Higo, Junichi

    2016-06-15

    We introduce various, recently developed, generalized ensemble methods, which are useful to sample various molecular configurations emerging in the process of protein-protein or protein-ligand binding. The methods introduced here are those that have been or will be applied to biomolecular binding, where the biomolecules are treated as flexible molecules expressed by an all-atom model in an explicit solvent. Sampling produces an ensemble of conformations (snapshots) that are thermodynamically probable at room temperature. Then, projection of those conformations to an abstract low-dimensional space generates a free-energy landscape. As an example, we show a landscape of homo-dimer formation of an endothelin-1-like molecule computed using a generalized ensemble method. The lowest free-energy cluster at room temperature coincided precisely with the experimentally determined complex structure. Two minor clusters were also found in the landscape, which were largely different from the native complex form. Although those clusters were isolated at room temperature, with rising temperature a pathway emerged linking the lowest and second-lowest free-energy clusters, and a further temperature increment connected all the clusters. This exemplifies that the generalized ensemble method is a powerful tool for computing the free-energy landscape, by which one can discuss the thermodynamic stability of clusters and the temperature dependence of the cluster networks. © 2016 The Author(s).

  17. Using geothermal energy to heat a portion of a formation for an in situ heat treatment process

    Science.gov (United States)

    Pieterson, Roelof; Boyles, Joseph Michael; Diebold, Peter Ulrich

    2010-06-08

    Methods of using geothermal energy to treat subsurface formations are described herein. Methods for using geothermal energy to treat a subsurface treatment area containing or proximate to hydrocarbons may include producing geothermally heated fluid from at least one subsurface region. Heat from at least a portion of the geothermally heated fluid may be transferred to the subsurface treatment area to heat the subsurface treatment area. At least some hydrocarbon fluids may be produced from the formation.

  18. New halo formation mechanism at the KEK compact energy recovery linac

    Science.gov (United States)

    Tanaka, Olga; Nakamura, Norio; Shimada, Miho; Miyajima, Tsukasa; Ueda, Akira; Obina, Takashi; Takai, Ryota

    2018-02-01

    The beam halo mitigation is a very important challenge for reliable and safe operation of a high-energy machine. A systematic beam halo study was conducted at the KEK compact energy recovery linac (cERL) since non-negligible beam loss was observed in the recirculation loop during a common operation. We found that the beam loss can be avoided by making use of the collimation system. Beam halo measurements have demonstrated the presence of vertical beam halos at multiple locations in the beam line (except the region near the electron gun). Based on these observations, we made a conjecture that the transverse beam halo is attributed to the longitudinal bunch tail arising at the photocathode. The transfer of particles from the longitudinal space to a transverse halo may have been observed and studied in other machines, considering nonlinear effects as their causes. However, our study demonstrates a new unique halo formation mechanism, in which a transverse beam halo can be generated by a longitudinal bunch tail due to transverse rf kicks from the accelerating (monopole) fields of the radio-frequency cavities. This halo formation occurs when nonrelativistic particles enter the cavities with a transverse offset, even if neither nonlinear optics nor nonlinear beam effects are present. A careful realignment of the injector system will mitigate the present halo. Another possible cure is to reduce the bunch tails by changing the photocathode material from the present GaAs to a multi-alkali that is known to have a shorter longitudinal tail.

  19. A novel approach to secondary defect reduction in separation by implantation of oxygen (SIMOX) material

    Energy Technology Data Exchange (ETDEWEB)

    Ellingboe, S L; Ridgway, M C [Australian National Univ., Canberra, ACT (Australia). Research School of Physical Sciences

    1994-12-31

    The formation of a buried SiO{sub 2} layer in Si for increased radiation hardness, dielectric isolation, and/or higher operating speeds in Si devices has been studied extensively. In the present report, a novel method for improving the final defect structure of SIMOX material is demonstrated for the first time. The concept of ion-beam defect-engineering (IBDE) introduced by Wang et al has been utilised. If defects are introduced at a depth R{sub 1} by irradiation with energetic ions into samples which were previously damaged at a depth R{sub 2}, it is possible to alter the properties of the defects at R{sub 2}, reduce or eliminate damage at R{sub 2}, and/or create gettering sites for defects at R{sub 1} . To elucidate the mechanisms responsible for the secondary defect reduction in annealed SIMOX material, unannealed samples were implanted with Si ions at various energies, while keeping the nuclear energy deposition constant at two depths. It was observed that after annealing, even greater changes in the defect structure are evident. It has been demonstrated that pre-anneal Si irradiation in O-implanted Si can reduce secondary defect formation. Both the depth and amount of damage created are crucial to the success of the Si implantation. 5 refs., 1 tab., 2 figs.

  20. A novel approach to secondary defect reduction in separation by implantation of oxygen (SIMOX) material

    Energy Technology Data Exchange (ETDEWEB)

    Ellingboe, S.L.; Ridgway, M.C. [Australian National Univ., Canberra, ACT (Australia). Research School of Physical Sciences

    1993-12-31

    The formation of a buried SiO{sub 2} layer in Si for increased radiation hardness, dielectric isolation, and/or higher operating speeds in Si devices has been studied extensively. In the present report, a novel method for improving the final defect structure of SIMOX material is demonstrated for the first time. The concept of ion-beam defect-engineering (IBDE) introduced by Wang et al has been utilised. If defects are introduced at a depth R{sub 1} by irradiation with energetic ions into samples which were previously damaged at a depth R{sub 2}, it is possible to alter the properties of the defects at R{sub 2}, reduce or eliminate damage at R{sub 2}, and/or create gettering sites for defects at R{sub 1} . To elucidate the mechanisms responsible for the secondary defect reduction in annealed SIMOX material, unannealed samples were implanted with Si ions at various energies, while keeping the nuclear energy deposition constant at two depths. It was observed that after annealing, even greater changes in the defect structure are evident. It has been demonstrated that pre-anneal Si irradiation in O-implanted Si can reduce secondary defect formation. Both the depth and amount of damage created are crucial to the success of the Si implantation. 5 refs., 1 tab., 2 figs.

  1. Utilization of shear stress for determination of activation energy of the defects created by neutron irradiation; Utilizacion de la tension de fluencia en la determinacion de la energia de activacion de defectos producidos por irradiacion neutronica

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, Hector C.; Miralles, Monica [Comision Nacional de Energia Atomica, Buenos Aires (Argentina)

    1996-07-01

    This paper describes an experimental technique used for the determination thermodynamical parameters such as activation energy using the thermal annealing of increments of Critical resolved Shear Stress of the defects created by neutron irradiation at 77 K. The doses chosen for this work was 3.1 x 10 {sup 16} n/cm{sup 2} since the defects are stable to plastic deformation and the cascades of atomic displacements do not overlap. Specimens without any prior deformation were used allowing then the single addition of the initial stress to that due to the created defects. (author)

  2. Point defects behavior in beta Cu-based shape memory alloys

    International Nuclear Information System (INIS)

    Romero, R.; Somoza, A.

    1999-01-01

    A summary of positron annihilation spectroscopy data relating to the point defect behavior after quenching and to thermal equilibrium in β-phase Cu-based shape memory alloys Cu-Zn-Al and Cu-Al-Be is presented. Particular attention is given to the initial concentration of quenched-in vacancies as a function of the quenching temperature, migration of the retained point defects with aging temperature and time, and the vacancy formation and migration energies. (orig.)

  3. Radiation defects in electron-irradiated InP crystals

    International Nuclear Information System (INIS)

    Brailovskii, E.Yu.; Karapetyan, F.K.; Megela, I.G.; Tartachnik, V.P.

    1982-01-01

    The results are presented of formation and annealing of defects in InP crystals at 1 to 50 MeV electron irradiation. The recovery of electrical properties in the range of 77 to 970 K during annealing processes is studied. Five low temperature annealing states in n-InP and the reverse annealing in p-InP are observed at 77 to 300 K. Four annealing stages at temperatures higher than 300 K are present. When the electron energy is increased more complicated thermostable defects are formed, and at 50 MeV electron energy besides of the point defect clusters are formed, which anneal at temperatures of 800 to 970 K. It is shown that the peculiarities of the Hall mobility at irradiation and annealing are caused by the scattering centres E/sub c/ - 0.2 eV. The 'limiting' position of the Fermi level in electron irradiated InP crystals is discussed. (author)

  4. Preliminary formation analysis for compressed air energy storage in depleted natural gas reservoirs :

    Energy Technology Data Exchange (ETDEWEB)

    Gardner, William Payton

    2013-06-01

    The purpose of this study is to develop an engineering and operational understanding of CAES performance for a depleted natural gas reservoir by evaluation of relative permeability effects of air, water and natural gas in depleted natural gas reservoirs as a reservoir is initially depleted, an air bubble is created, and as air is initially cycled. The composition of produced gases will be evaluated as the three phase flow of methane, nitrogen and brine are modeled. The effects of a methane gas phase on the relative permeability of air in a formation are investigated and the composition of the produced fluid, which consists primarily of the amount of natural gas in the produced air are determined. Simulations of compressed air energy storage (CAES) in depleted natural gas reservoirs were carried out to assess the effect of formation permeability on the design of a simple CAES system. The injection of N2 (as a proxy to air), and the extraction of the resulting gas mixture in a depleted natural gas reservoir were modeled using the TOUGH2 reservoir simulator with the EOS7c equation of state. The optimal borehole spacing was determined as a function of the formation scale intrinsic permeability. Natural gas reservoir results are similar to those for an aquifer. Borehole spacing is dependent upon the intrinsic permeability of the formation. Higher permeability allows increased injection and extraction rates which is equivalent to more power per borehole for a given screen length. The number of boreholes per 100 MW for a given intrinsic permeability in a depleted natural gas reservoir is essentially identical to that determined for a simple aquifer of identical properties. During bubble formation methane is displaced and a sharp N2methane boundary is formed with an almost pure N2 gas phase in the bubble near the borehole. During cycling mixing of methane and air occurs along the boundary as the air bubble boundary moves. The extracted gas mixture changes as a

  5. Inelastic scattering and endohedral complex formation in high-energy collisions of fullerenes with He

    International Nuclear Information System (INIS)

    Callahan, J.H.; Mowrey, R.C.; Ross, M.M.

    1992-01-01

    Since the original postulation of its icosahedral structure by Smalley and Kroto in 1985, C 60 (also known as buckminsterfullerene) has fascinated investigators in a variety of fields. With the publication of a synthetic method for the bulk production of C 60 , there has been an explosion of research interest in this molecule. A number of intriguing experimental results have been published, including work in the area of mass spectrometry. For example, at a workshop at the 1991 ASMS meeting, Schwartz and coworkers reported a remarkable result. They showed that high energy collisions of C 60 + with He resulted not only in the expected formation of collision-induced dissociation (CID) products such as C 56 + and C 58 + (C 2 loss is the main fragmentation pathway for C 60 ), but also in the formation of products such as C 56 + + 4 and C 58 + + 4. Careful experiments with He showed that the products were C 56 He + and C 58 He + , most likely formed by the uptake of He by C 60 + during the collision. Subsequent experiments in this laboratory were able to directly observe the C 60 He + product, the product ion shifts in kinetic energy by an amount equal to the center-of-mass collision energy, consistent with kinematic arguments. C 60 He + was also observed by the Gross group and the Schwarz group. Gross and coworkers also showed that inelastic scattering processes can be observed in the collision spectrum. More recently, the Anderson group has studied reverse processes, in which ions such as He + , Li + , and C + undergo collisions with C 60 and are taken up in the collision

  6. Unified interpretation of exciplex formation and marcus electron transfer on the basis of two-dimensional free energy surfaces.

    Science.gov (United States)

    Murata, Shigeo; Tachiya, M

    2007-09-27

    The mechanism of exciplex formation proposed in a previous paper has been refined to show how exciplex formation and Marcus electron transfer (ET) in fluorescence quenching are related to each other. This was done by making simple calculations of the free energies of the initial (DA*) and final (D+A-) states of ET. First it was shown that the decrease in D-A distance can induce intermolecular ET even in nonpolar solvents where solvent orientational polarization is absent, and that it leads to exciplex formation. This is consistent with experimental results that exciplex is most often observed in nonpolar solvents. The calculation was then extended to ET in polar solvents where the free energies are functions of both D-A distance and solvent orientational polarization. This enabled us to discuss both exciplex formation and Marcus ET in the same D-A pair and solvent on the basis of 2-dimensional free energy surfaces. The surfaces contain more information about the rates of these reactions, the mechanism of fluorescence quenching by ET, etc., than simple reaction schemes. By changing the parameters such as the free energy change of reaction, solvent dielectric constants, etc., one can construct the free energy surfaces for various systems. The effects of free energy change of reaction and of solvent polarity on the mechanism and relative importance of exciplex formation and Marcus ET in fluorescence quenching can be well explained. The free energy surface will also be useful for discussion of other phenomena related to ET reactions.

  7. Site specific comparison of H2, CH4 and compressed air energy storage in porous formations

    Science.gov (United States)

    Tilmann Pfeiffer, Wolf; Wang, Bo; Bauer, Sebastian

    2016-04-01

    The supply of energy from renewable sources like wind or solar power is subject to fluctuations determined by the climatic and weather conditions, and shortage periods can be expected on the order of days to weeks. Energy storage is thus required if renewable energy dominates the total energy production and has to compensate the shortages. Porous formations in the subsurface could provide large storage capacities for various energy carriers, such as hydrogen (H2), synthetic methane (CH4) or compressed air (CAES). All three energy storage options have similar requirements regarding the storage site characteristics and consequently compete for suitable subsurface structures. The aim of this work is to compare the individual storage methods for an individual storage site regarding the storage capacity as well as the achievable delivery rates. This objective is pursued using numerical simulation of the individual storage operations. In a first step, a synthetic anticline with a radius of 4 km, a drop of 900 m and a formation thickness of 20 m is used to compare the individual storage methods. The storage operations are carried out using -depending on the energy carrier- 5 to 13 wells placed in the top of the structure. A homogeneous parameter distribution is assumed with permeability, porosity and residual water saturation being 500 mD, 0.35 and 0.2, respectively. N2 is used as a cushion gas in the H2 storage simulations. In case of compressed air energy storage, a high discharge rate of 400 kg/s equating to 28.8 mio. m³/d at surface conditions is required to produce 320 MW of power. Using 13 wells the storage is capable of supplying the specified gas flow rate for a period of 31 hours. Two cases using 5 and 9 wells were simulated for both the H2 and the CH4 storage operation. The target withdrawal rates of 1 mio. sm³/d are maintained for the whole extraction period of one week in all simulations. However, the power output differs with the 5 well scenario producing

  8. Evidence for CO formation in irradiated methanol and acetone: contribution of low-energy electron-energy-loss spectroscopy to γ-radiolysis

    International Nuclear Information System (INIS)

    Jay-Gerin, J.-P.; Fraser, M.-J.; Michaud, M.; Sanche, L.; Swiderek, P.; Ferradini, C.

    1997-01-01

    Energy-loss spectra for low-energy electrons incident on acetone condensed on a multilayer film of argon, and on a methanol film deposited on a metallic substrate, are reported. In both cases, the formation of carbon monoxide has been detected. These results are directly related to those obtained in the liquid-phase γ-radiolysis of the two compounds. (author)

  9. Competence formation of engineering directions students in the field of energy saving as a way to create new generation technologies

    Science.gov (United States)

    Gilmanshin, I. R.; Gilmanshina, S. I.

    2017-09-01

    The urgency of the formation of competence in the field of energy saving in the process of studying engineering and technical disciplines at the university is substantiated. The author’s definition of the competence in the field of energy saving is given, allowing to consider the necessity of its formation among students - future engineers as a way to create technologies of a new generation. The essence of this competence is revealed. The system of work, pedagogical conditions and technologies of its formation in the conditions of the federal university is substantiated.

  10. Evaluation of defect formation in helium irradiated Y2O3 doped W-Ti alloys by positron annihilation and nanoindentation

    Science.gov (United States)

    Richter, Asta; Anwand, Wolfgang; Chen, Chun-Liang; Böttger, Roman

    2017-10-01

    Helium implanted tungsten-titanium ODS alloys are investigated using positron annihilation spectroscopy and nanoindentation. Titanium reduces the brittleness of the tungsten alloy, which is manufactured by mechanical alloying. The addition of Y2O3 nanoparticles increases the mechanical properties at elevated temperature and enhances irradiation resistance. Helium ion implantation was applied to simulate irradiation effects on these materials. The irradiation was performed using a 500 kV He ion implanter at fluences around 5 × 1015 cm-2 for a series of samples both at room temperature and at 600 °C. The microstructure and mechanical properties of the pristine and irradiated W-Ti-ODS alloy are compared with respect to the titanium and Y2O3 content. Radiation damage is studied by positron annihilation spectroscopy analyzing the lifetime and the Doppler broadening. Three types of helium-vacancy defects were detected after helium irradiation in the W-Ti-ODS alloy: small defects with high helium-to-vacancy ratio (low S parameter) for room temperature irradiation, larger open volume defects with low helium-to-vacancy ratio (high S parameter) at the surface and He-vacancy complexes pinned at nanoparticles deeper in the material for implantation at 600 °C. Defect induced hardness was studied by nanoindentation. A drastic hardness increase is observed after He ion irradiation both for room temperature and elevated irradiation temperature of 600 °C. The Ti alloyed tungsten-ODS is more affected by the hardness increase after irradiation compared to the pure W-ODS alloy.

  11. Sheet of osteoblastic cells combined with platelet-rich fibrin improves the formation of bone in critical-size calvarial defects in rabbits.

    Science.gov (United States)

    Wang, Zhifa; Hu, Hanqing; Li, Zhijin; Weng, Yanming; Dai, Taiqiang; Zong, Chunlin; Liu, Yanpu; Liu, Bin

    2016-04-01

    Techniques that use sheets of cells have been successfully used in various types of tissue regeneration, and platelet-rich fibrin (PRF) can be used as a source of growth factors to promote angiogenesis. We have investigated the effects of the combination of PRF and sheets of mesenchymal stem cells (MSC) from bone marrow on the restoration of bone in critical-size calvarial defects in rabbits to find out whether the combination promotes bony healing. Sheets of MSC and PRF were prepared from the same donor. We then implanted the combined MSC and PRF in critical-size calvarial defects in rabbits and assessed bony restoration by microcomputed tomography (microCT) and histological analysis. The results showed that PRF significantly increased bony regeneration at 8 weeks after implantation of sheets of MSC and PRF compared with sheets of MSC alone (p=0.0048). Our results indicate that the combination of sheets of MSC and PRF increases bone regeneration in critical-size calvarial defects in rabbits, and provides a new way to improve skeletal healing. Copyright © 2015 The British Association of Oral and Maxillofacial Surgeons. Published by Elsevier Ltd. All rights reserved.

  12. Defects in alpha and gamma crystalline nylon6: A computational study

    Directory of Open Access Journals (Sweden)

    Saeid Arabnejad

    2015-10-01

    Full Text Available We present a comparative Density Functional Tight Binding study of structures, energetics, and vibrational properties of α and γ crystalline phases of nylon6 with different types of defects: single and double chain vacancies and interstitials. The defect formation energies are: for a single vacancy 0.66 and 0.64 kcal/mol per monomer, and for an interstitial strand 1.35 and 2.45 kcal/mol per monomer in the α and γ phases, respectively. The presence of defects does not materially influence the relative stability of the two phases, within the accuracy of the method. The inclusion of phononic contributions has a negligible effect. The calculations show that even if it were possible to synthesize the pure phases of nylon6, the defects will be easily induced at room temperature, because vacancy formation energies in both phases are of the order of kT at room temperature. The formation of interstitial defects, on the contrary, requires the energy equivalent to multiple kT values and is much less likely; it is also much less probable in the γ phase than in α. The vibration spectra do not show significant sensitivity to the presence of these defects.

  13. Dark energy with a gradient coupling to the dark matter fluid: cosmological dynamics and structure formation

    Science.gov (United States)

    Dutta, Jibitesh; Khyllep, Wompherdeiki; Tamanini, Nicola

    2018-01-01

    We consider scalar field models of dark energy interacting with dark matter through a coupling proportional to the contraction of the four-derivative of the scalar field with the four-velocity of the dark matter fluid. The coupling is realized at the Lagrangian level employing the formalism of Scalar-Fluid theories, which use a consistent Lagrangian approach for relativistic fluid to describe dark matter. This framework produces fully covariant field equations, from which we can derive unequivocal cosmological equations at both background and linear perturbations levels. The background evolution is analyzed in detail applying dynamical systems techniques, which allow us to find the complete asymptotic behavior of the universe given any set of model parameters and initial conditions. Furthermore we study linear cosmological perturbations investigating the growth of cosmic structures within the quasi-static approximation. We find that these interacting dark energy models give rise to interesting phenomenological dynamics, including late-time transitions from dark matter to dark energy domination, matter and accelerated scaling solutions and dynamical crossing of the phantom barrier. Moreover we obtain possible deviations from standard ΛCDM behavior at the linear perturbations level, which have an impact on the dynamics of structure formation and might provide characteristic observational signatures.

  14. Formation and evolution of point defects created in alkali halogen compounds irradiated by heavy ions; Formation et evolution des defauts ponctuels crees dans certains halogenures alcalins irradies par des ions lourds

    Energy Technology Data Exchange (ETDEWEB)

    Hourdequin, E [Nantes Univ., 44 (France)

    1993-07-16

    The goal of this study was to achieve a better understanding of the heavy-ion material interaction. Alkali halogen crystals were chosen since the color centers produced by heavy ions can be distinguished easier from those generated by X rays. Measurements on KI irradiated at low temperature showed that the usual process of non radiative de-excitation of self-captured exciton is not prevailing. As the main objective of this work was the exact determination of the defects created by accelerated heavy ions, an important effort was dedicated to the spectrum deconvolution. Due to the high quality of the obtained spectra the V band analyse was possible. The defect stability was found to have the same nature in all the cubical alkali halogens and depend essentially on the crystal type. The defect evolution after irradiation is related to the diffusion coefficients corresponding to each mobile species and to the crystal lattice in which they move. Based on measurements made at different temperatures a simple modeling of the recombination kinetics was proposed. This effect was found to be specific to irradiation by heavy ions. It is difficult to determine the initial processes from the fossil defects, so, the defect history must be known as the described investigation methods do not permit to establish the transient aspect of defect creation. The important role of impurities should be stressed as the third intruder in the ion/crystal configuration; it can modify significantly the final state of the irradiated crystal, as it was found in KI, for instance. The open problems underlined in this study will probably be solved by using the atomic force microscopy and diffraction or on-line Raman measurements in ISOC chamber to avoid the passage to ambient conditions of the crystals irradiated at low temperatures 60 refs.

  15. Recirculation System for Geothermal Energy Recovery in Sedimentary Formations: Laboratory Experiments and Numerical Simulations

    Science.gov (United States)

    Elkhoury, J. E.; Detwiler, R. L.; Serajian, V.; Bruno, M. S.

    2012-12-01

    Geothermal energy resources are more widespread than previously thought and have the potential for providing a significant amount of sustainable clean energy worldwide. In particular, hot permeable sedimentary formations provide many advantages over traditional geothermal recovery and enhanced geothermal systems in low permeability crystalline formations. These include: (1) eliminating the need for hydraulic fracturing, (2) significant reduction in risk for induced seismicity, (3) reducing the need for surface wastewater disposal, (4) contributing to decreases in greenhouse gases, and (5) potential use for CO2 sequestration. Advances in horizontal drilling, completion, and production technology from the oil and gas industry can now be applied to unlock these geothermal resources. Here, we present experimental results from a laboratory scale circulation system and numerical simulations aimed at quantifying the heat transfer capacity of sedimentary rocks. Our experiments consist of fluid flow through a saturated and pressurized sedimentary disc of 23-cm diameter and 3.8-cm thickness heated along its circumference at a constant temperature. Injection and production ports are 7.6-cm apart in the center of the disc. We used DI de-aired water and mineral oil as working fluids and explored temperatures from 20 to 150 oC and flow rates from 2 to 30 ml/min. We performed experiments on sandstone samples (Castlegate and Kirby) with different porosity, permeability and thermal conductivity to evaluate the effect of hydraulic and thermal properties on the heat transfer capacity of sediments. The producing fluid temperature followed an exponential form with time scale transients between 15 and 45 min. Steady state outflow temperatures varied between 60% and 95% of the set boundary temperature, higher percentages were observed for lower temperatures and flow rates. We used the flow and heat transport simulator TOUGH2 to develop a numerical model of our laboratory setting. Given

  16. First-Principles Investigations of Defects in Minerals

    Science.gov (United States)

    Verma, Ashok K.

    2011-07-01

    The ideal crystal has an infinite 3-dimensional repetition of identical units which may be atoms or molecules. But real crystals are limited in size and they have disorder in stacking which as called defects. Basically three types of defects exist in solids: 1) point defects, 2) line defects, and 3) surface defects. Common point defects are vacant lattice sites, interstitial atoms and impurities and these are known to influence strongly many solid-state transport properties such as diffusion, electrical conduction, creep, etc. In thermal equilibrium point defects concentrations are determined by their formation enthalpies and their movement by their migration barriers. Line and surface defects are though absent from the ideal crystal in thermal equilibrium due to higher energy costs but they are invariably present in all real crystals. Line defects include edge-, screw- and mixed-dislocations and their presence is essential in explaining the mechanical strength and deformation of real crystals. Surface defects may arise at the boundary between two grains, or small crystals, within a larger crystal. A wide variety of grain boundaries can form in a polycrystal depending on factors such growth conditions and thermal treatment. In this talk we will present our first-principles density functional theory based defect studies of SiO2 polymorphs (stishovite, CaCl2-, α-PbO2-, and pyrite-type), Mg2SiO4 polymorphs (forsterite, wadsleyite and ringwoodite) and MgO [1-3]. Briefly, several native point defects including vacancies, interstitials, and their complexes were studied in silica polymorphs upto 200 GPa. Their values increase by a factor of 2 over the entire pressure range studied with large differences in some cases between different phases. The Schottky defects are energetically most favorable at zero pressure whereas O-Frenkel pairs become systematically more favorable at pressures higher than 20 GPa. The geometric and electronic structures of defects and migrating

  17. Increase in the energy absorption of pulsed plasma by the formation of tungsten nanostructure

    Science.gov (United States)

    Sato, D.; Ohno, N.; Domon, F.; Kajita, S.; Kikuchi, Y.; Sakuma, I.

    2017-06-01

    The synergistic effects of steady-state and pulsed plasma irradiation to material have been investigated in the device NAGDIS-PG (NAGoya DIvertor Simulator with Plasma Gun). The duration of the pulsed plasma was ~0.25 ms. To investigate the pulsed plasma heat load on the materials, we developed a temperature measurement system using radiation from the sample in a high time resolution. The heat deposited in response to the transient plasma on a tungsten surface was revealed by using this system. When the nanostructures were formed by helium plasma irradiation, the temperature increase on the bulk sample was enhanced. The result suggested that the amount of absorbed energy on the surface was increased by the formation of nanostructures. The possible mechanisms causing the phenomena are discussed with the calculation of a sample temperature in response to the transient heat load.

  18. Basic criteria for formation of growth twins in high stacking fault energy metals

    International Nuclear Information System (INIS)

    Yu, K. Y.; Zhang, X.; Bufford, D.; Chen, Y.; Liu, Y.; Wang, H.

    2013-01-01

    Nanotwinned metals received significant interest lately as twin boundaries may enable simultaneous enhancement of strength, ductility, thermal stability, and radiation tolerance. However, nanotwins have been the privilege of metals with low-to-intermediate stacking fault energy (SFE). Recent scattered studies show that nanotwins could be introduced into high SFE metals, such as Al. In this paper, we examine several sputter-deposited, (111) textured Ag/Al, Cu/Ni, and Cu/Fe multilayers, wherein growth twins were observed in Al, Ni, and face-centered cubic (fcc) Fe. The comparisons lead to two important design criteria that dictate the introduction of growth twins in high SFE metals. The validity of these criteria was then examined in Ag/Ni multilayers. Furthermore, another twin formation mechanism in high SFE metals was discovered in Ag/Ni system

  19. Mechanism of multiple grating formation in high-energy recording of holographic sensors

    Energy Technology Data Exchange (ETDEWEB)

    Yetisen, Ali K., E-mail: ay283@cam.ac.uk; Yun, Seok Hyun [Harvard Medical School and Wellman Center for Photomedicine, Massachusetts General Hospital, Boston, Massachusetts 02114 (United States); Montelongo, Yunuen [Electrical Engineering Division, Department of Engineering, University of Cambridge, Cambridge CB3 0FA (United Kingdom); Farandos, Nicholas M. [Department of Chemical Engineering, Imperial College London, South Kensington Campus, London SW7 2AZ (United Kingdom); Naydenova, Izabela [Centre for Industrial and Engineering Optics, School of Physics, College of Sciences and Health, Dublin Institute of Technology, Dublin 8 (Ireland); Lowe, Christopher R. [Department of Chemical Engineering and Biotechnology, University of Cambridge, Tennis Court Road, Cambridge CB2 1QT (United Kingdom)

    2014-12-29

    We report numerical analyses of Bragg diffraction by Denisyuk reflection holograms recorded by a high-energy pulsed laser. An intensity threshold must be passed to pattern a multilayer reflection and transmission hologram, which exhibits a nonlinear fringe structure. Numerical evaluations are provided for the laser light intensity, readout diffraction offset angle, transmission of the layer, and thickness of the polymer matrix during hologram recording. A non-sinusoidal surface pattern is formed at the top of the multilayer structure, and its effect on the diffraction properties of the structure becomes significant when the recording tilt angle is increased. Experimental results show that the angle of the diffracted light increases nonlinearly according to the tilt geometry in grating formation.

  20. Vacancy formation energy near an edge dislocation: A hybrid quantum-classical study

    International Nuclear Information System (INIS)

    Tavazza, F.; Wagner, R.; Chaka, A.M.; Levine, L.E.

    2005-01-01

    In this work, the formation energy of a single vacancy in aluminum at different distances from an edge dislocation core is studied using a new, hybrid ab initio-classical potential methodology. Such an approach allows us to conduct large-scale atomistic simulations with a simple classical potential (embedded atom method (EAM), for instance) while simultaneously using the more accurate ab initio approach (first principles quantum mechanics) for critical embedded regions. The coupling is made through shared shells of atoms where the two atomistic modeling approaches are relaxed in an iterative, self-consistent manner. The small, critical region is relaxed using all electron density functional theory (DFT) and the much larger cell in which this is embedded is relaxed using a minimization algorithm with EAM potentials

  1. Star Formation in High Pressure, High Energy Density Environments: Laboratory Experiments of ISM Dust Analogs

    International Nuclear Information System (INIS)

    Breugel, W. van; Bajt, S.; Bradley, J.; Bringa, E.; Dai, Z.; Felter, T.; Graham, G.; Kucheyev, S.; Torres, D.; Tielens, A.; Baragiola, R.; Dukes, C.; Loeffler, M.

    2005-01-01

    Dust grains control the chemistry and cooling, and thus the gravitational collapse of interstellar clouds. Energetic particles, shocks and ionizing radiation can have a profound influence on the structure, lifetime and chemical reactivity of the dust, and therefore on the star formation efficiency. This would be especially important in forming galaxies, which exhibit powerful starburst (supernovae) and AGN (active galactic nucleus) activity. How dust properties are affected in such environments may be crucial for a proper understanding of galaxy formation and evolution. The authors present the results of experiments at LLNL which show that irradiation of the interstellar medium (ISM) dust analog forsterite (Mg 2 SiO 4 ) with swift heavy ions (10 MeV Xe) and a large electronic energy deposition amorphizes its crystalline structure, without changing its chemical composition. From the data they predict that silicate grains in the ISM, even in dense and cold giant molecular clouds, can be amorphized by heavy cosmic rays (CR's). This might provide an explanation for the observed absence of crystalline dust in the ISM clouds of the Milky Way galaxy. This processing of dust by CR's would be even more important in forming galaxies and galaxies with active black holes

  2. Utilizing Neon Ion Microscope for GaSb nanopatterning studies: Nanostructure formation and comparison with low energy nanopatterning

    International Nuclear Information System (INIS)

    El-Atwani, Osman; Huynh, Chuong; Norris, Scott

    2016-01-01

    Graphical abstract: - Highlights: • Carl Zeiss-neon ion microscope was used to irradiated GaSb surfaces with 5 keV neon. • In-situ imaging using helium beam and ex-situ imaging using an electron beam were performed. • Differences in imaging output between the helium and the electron beam were observed. • Transition occurred in the nanostructure type and formation mechanism as the energy is changed from 2 to 5 keV. • Collision cascade simulations suggested a transition toward bulk-driven mechanisms. - Abstract: Low energy irradiation of GaSb surfaces has been shown to lead to nanopillar formation. Being performed ex-situ, controlling the parameters of the ion beam for controlled nanopattern formation is challenging. While mainly utilized for imaging and cutting purposes, the development of multibeam (helium/neon) ion microscopes has opened the path towards the use of these microscopes for in-situ ion irradiation and nanopatterning studies. In this study, in-situ irradiation (neon ions)/imaging (helium ions) of GaSb surfaces is performed using Carl Zeiss-neon ion microscope at low energies (5 and 10 keV). Imaging with helium ions, nanodots were shown to form at particular fluences after which are smoothed. Ex-situ imaging with SEM showed nanopore formation of size controlled by the ion energy and fluence. Compared to lower energy ex-situ neon ion irradiation at similar fluxes, where nanopillars are formed, the results demonstrated a transition in the nanostructure type and formation mechanism as the energy is changed from 2 to 5 keV. Simulations show an increase in the ballistic diffusion and a decrease in the strength of phase separation as a function of ion energy in agreement with the suppression of nanopillar formation at higher energies. Collision cascade simulations suggest a transition toward bulk-driven mechanisms.

  3. Utilizing Neon Ion Microscope for GaSb nanopatterning studies: Nanostructure formation and comparison with low energy nanopatterning

    Energy Technology Data Exchange (ETDEWEB)

    El-Atwani, Osman, E-mail: oelatwan25@gmail.com [School of Nuclear Engineering, Purdue University, West Lafayette, Indiana 47907 (United States); Huynh, Chuong [Carl Zeiss Microscopy, LLC, One Corporation Way, Peabody, MA 01960 (United States); Norris, Scott [Department of Mathematics, Southern Methodist University, Dallas, TX 75275 (United States)

    2016-05-01

    Graphical abstract: - Highlights: • Carl Zeiss-neon ion microscope was used to irradiated GaSb surfaces with 5 keV neon. • In-situ imaging using helium beam and ex-situ imaging using an electron beam were performed. • Differences in imaging output between the helium and the electron beam were observed. • Transition occurred in the nanostructure type and formation mechanism as the energy is changed from 2 to 5 keV. • Collision cascade simulations suggested a transition toward bulk-driven mechanisms. - Abstract: Low energy irradiation of GaSb surfaces has been shown to lead to nanopillar formation. Being performed ex-situ, controlling the parameters of the ion beam for controlled nanopattern formation is challenging. While mainly utilized for imaging and cutting purposes, the development of multibeam (helium/neon) ion microscopes has opened the path towards the use of these microscopes for in-situ ion irradiation and nanopatterning studies. In this study, in-situ irradiation (neon ions)/imaging (helium ions) of GaSb surfaces is performed using Carl Zeiss-neon ion microscope at low energies (5 and 10 keV). Imaging with helium ions, nanodots were shown to form at particular fluences after which are smoothed. Ex-situ imaging with SEM showed nanopore formation of size controlled by the ion energy and fluence. Compared to lower energy ex-situ neon ion irradiation at similar fluxes, where nanopillars are formed, the results demonstrated a transition in the nanostructure type and formation mechanism as the energy is changed from 2 to 5 keV. Simulations show an increase in the ballistic diffusion and a decrease in the strength of phase separation as a function of ion energy in agreement with the suppression of nanopillar formation at higher energies. Collision cascade simulations suggest a transition toward bulk-driven mechanisms.

  4. Mice Deficient in NF-κB p50 and p52 or RANK Have Defective Growth Plate Formation and Post-natal Dwarfism

    OpenAIRE

    Xing, Lianping; Chen, Di; Boyce, Brendan F.

    2013-01-01

    NF-κBp50/p52 double knockout (dKO) and RANK KO mice have no osteoclasts and develop severe osteopetrosis associated with dwarfism. In contrast, Op/Op mice, which form few osteoclasts, and Src KO mice, which have osteoclasts with defective resorptive function, are osteopetrotic, but they are not dwarfed. Here, we compared the morphologic features of long bones from p50/p52 dKO, RANK KO, Op/Op and Src KO mice to attempt to explain the differences in their long bone lengths. We found that growth...

  5. Methane formation during deuteron bombardment of carbon in the energy range of 100 to 1500 eV

    International Nuclear Information System (INIS)

    Sone, K.

    1982-01-01

    Methane (CD 4 ) formation rates during deuteron bombardment of carbon (Papyex) have been measured in the energy range of 100 to 1500 eV. The temperature dependence of the methane formation rate is well explained by the model proposed by Erents et al. in the temperature range of 600 to 1150 K. The model, however, does not explain the dependence of the methane formation rate on the flux of incident deuterons at a certain temperature near Tsub(m) at which the formation rate has a maximum value. An alternative model is proposed in which the methane formation rate is assumed to be proportional to the product of the following three parameters: the surface concentration of deuterium atoms, the chemical reaction rate for the formation of methane, and the rate of production of vacancies on the surface by the deuteron bombardment. This model predicts an energy dependence of methane formation which has a maximum around 900 eV even at different deuteron fluxes, when the calculated result by Weissman and Sigmund is used for the surface deposited energy responsible for the production of vacancies. (author)

  6. Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics

    Directory of Open Access Journals (Sweden)

    A. Glensk

    2014-02-01

    Full Text Available We study the temperature dependence of the Gibbs energy of vacancy formation in Al and Cu from T=0  K up to the melting temperature, fully taking into account anharmonic contributions. Our results show that the formation entropy of vacancies is not constant as often assumed but increases almost linearly with temperature. The resulting highly nonlinear temperature dependence in the Gibbs formation energy naturally explains the differences between positron annihilation spectroscopy and differential dilatometry data and shows that nonlinear thermal corrections are crucial to extrapolate high-temperature experimental data to T=0  K. Employing these corrections—rather than the linear Arrhenius extrapolation that is commonly assumed in analyzing experimental data—revised formation enthalpies are obtained that differ up to 20% from the previously accepted ones. Using the revised experimental formation enthalpies, we show that a large part of the discrepancies between DFT-GGA and unrevised experimental vacancy formation energies disappears. The substantial shift between previously accepted and the newly revised T=0  K formation enthalpies also has severe consequences in benchmarking ab initio methods against experiments, e.g., in deriving corrections that go beyond commonly used LDA and GGA exchange-correlation functionals such as the AM05 functional.

  7. Evaluation of surface energy state distribution and bulk defect concentration in DSSC photoanodes based on Sn, Fe, and Cu doped TiO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Ako, Rajour Tanyi [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Ekanayake, Piyaisiri, E-mail: piyasiri.ekanayake@ubd.edu.bn [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Young, David James [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research -A*STAR, 3 Research Link, 117602 (Singapore); Faculty of Science, Health, Education and Engineering, University of the Sunshine Coast, Locked Bag 4, Maroochydore DC, Queensland, 4558 (Australia); Hobley, Jonathan [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Chellappan, Vijila [Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research - A*STAR, 3 Research Link, 117602 (Singapore); Tan, Ai Ling [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam); Gorelik, Sergey; Subramanian, Gomathy Sandhya [Institute of Materials Research and Engineering (IMRE), Agency for Science, Technology and Research - A*STAR, 3 Research Link, 117602 (Singapore); Lim, Chee Ming [Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, BE1410, Negara (Brunei Darussalam)

    2015-10-01

    Graphical abstract: - Highlights: • The structural, optical and optoelectronic properties of 1 mol.% Fe, Sn and Cu doped TiO{sub 2} have been compared. • Transient lifetimes for pure TiO{sub 2} and Sn doped TiO{sub 2} were considerably shorter than Fe and Cu doped TiO{sub 2}. • A good correlation between the bulk defects and transient decay for the doped TiO{sub 2} powders was observed. • Photon to current conversion efficiency of DSSC based on the metal doped TiO{sub 2} were in order Sn-TiO{sub 2} > Cu-TiO{sub 2} > Pure >> Fe-TiO{sub 2}. • DSSC based on Fe doped photoanodes is limited by a high concentration of surface free holes observed at 433 nm. - Abstract: Electron transfer dynamics in the oxide layers of the working electrodes in both dye-sensitized solar cells and photocatalysts greatly influences their performance. A proper understanding of the distribution of surface and bulk energy states on/in these oxide layers can provide insights into the associated electron transfer processes. Metal ions like Iron (Fe), Copper (Cu) and Tin (Sn) doped onto TiO{sub 2} have shown enhanced photoactivity in these processes. In this work, the structural, optical and transient properties of Fe, Cu and Sn doped TiO{sub 2} nanocrystalline powders have been investigated and compared using EDX, Raman spectroscopy, X-ray Photoelectron spectroscopy (XPS), and Transient Absorption spectroscopy (TAS). Surface free energy states distributions were probed using Electrochemical Impedance spectroscopy (EIS) on Dye Sensitized Solar Cells (DSSC) based on the doped TiO{sub 2} photoanodes. Raman and XPS Ti2p{sub 3/2} peak shifts and broadening showed that the concentration of defects were in the order: Cu doped TiO{sub 2} > Fe doped TiO{sub 2} > Sn doped TiO{sub 2} > pure TiO{sub 2}. Nanosecond laser flash photolysis of Fe and Cu doped TiO{sub 2} indicated slower transient decay kinetics than that of Sn doped TiO{sub 2} or pure TiO{sub 2}. A broad absorption peak and fast

  8. Scope Oriented Thermoeconomic analysis of energy systems. Part II: Formation Structure of Optimality for robust design

    International Nuclear Information System (INIS)

    Piacentino, Antonio; Cardona, Ennio

    2010-01-01

    This paper represents the Part II of a paper in two parts. In Part I the fundamentals of Scope Oriented Thermoeconomics have been introduced, showing a scarce potential for the cost accounting of existing plants; in this Part II the same concepts are applied to the optimization of a small set of design variables for a vapour compression chiller. The method overcomes the limit of most conventional optimization techniques, which are usually based on hermetic algorithms not enabling the energy analyst to recognize all the margins for improvement. The Scope Oriented Thermoeconomic optimization allows us to disassemble the optimization process, thus recognizing the Formation Structure of Optimality, i.e. the specific influence of any thermodynamic and economic parameter in the path toward the optimal design. Finally, the potential applications of such an in-depth understanding of the inner driving forces of the optimization are discussed in the paper, with a particular focus on the sensitivity analysis to the variation of energy and capital costs and on the actual operation-oriented design.

  9. Gibbs Free Energy of Formation for Selected Platinum Group Minerals (PGM

    Directory of Open Access Journals (Sweden)

    Spiros Olivotos

    2016-01-01

    Full Text Available Thermodynamic data for platinum group (Os, Ir, Ru, Rh, Pd and Pt minerals are very limited. The present study is focused on the calculation of the Gibbs free energy of formation (ΔfG° for selected PGM occurring in layered intrusions and ophiolite complexes worldwide, applying available experimental data on their constituent elements at their standard state (ΔG = G(species − ΔG(elements, using the computer program HSC Chemistry software 6.0. The evaluation of the accuracy of the calculation method was made by the calculation of (ΔGf of rhodium sulfide phases. The calculated values were found to be ingood agreement with those measured in the binary system (Rh + S as a function of temperature by previous authors (Jacob and Gupta (2014. The calculated Gibbs free energy (ΔfG° followed the order RuS2 < (Ir,OsS2 < (Pt, PdS < (Pd, PtTe2, increasing from compatible to incompatible noble metals and from sulfides to tellurides.

  10. Three dimensional printed macroporous polylactic acid/hydroxyapatite composite scaffolds for promoting bone formation in a critical-size rat calvarial defect model

    Science.gov (United States)

    Zhang, Haifeng; Mao, Xiyuan; Du, Zijing; Jiang, Wenbo; Han, Xiuguo; Zhao, Danyang; Han, Dong; Li, Qingfeng

    2016-01-01

    We have explored the applicability of printed scaffold by comparing osteogenic ability and biodegradation property of three resorbable biomaterials. A polylactic acid/hydroxyapatite (PLA/HA) composite with a pore size of 500 μm and 60% porosity was fabricated by three-dimensional printing. Three-dimensional printed PLA/HA, β-tricalcium phosphate (β-TCP) and partially demineralized bone matrix (DBM) seeded with bone marrow stromal cells (BMSCs) were evaluated by cell adhesion, proliferation, alkaline phosphatase activity and osteogenic gene expression of osteopontin (OPN) and collagen type I (COL-1). Moreover, the biocompatibility, bone repairing capacity and degradation in three different bone substitute materials were estimated using a critical-size rat calvarial defect model in vivo. The defects were evaluated by micro-computed tomography and histological analysis at four and eight weeks after surgery, respectively. The results showed that each of the studied scaffolds had its own specific merits and drawbacks. Three-dimensional printed PLA/HA scaffolds possessed good biocompatibility and stimulated BMSC cell proliferation and differentiation to osteogenic cells. The outcomes in vivo revealed that 3D printed PLA/HA scaffolds had good osteogenic capability and biodegradation activity with no difference in inflammation reaction. Therefore, 3D printed PLA/HA scaffolds have potential applications in bone tissue engineering and may be used as graft substitutes in reconstructive surgery.

  11. Polarity-dependence of the defect formation in c-axis oriented ZnO by the irradiation of an 8 MeV proton beam

    Science.gov (United States)

    Koike, Kazuto; Yano, Mitsuaki; Gonda, Shun-ichi; Uedono, Akira; Ishibashi, Shoji; Kojima, Kazunobu; Chichibu, Shigefusa F.

    2018-04-01

    The polarity dependence of the radiation hardness of single-crystalline ZnO bulk crystals is studied by irradiating the Zn-polar and O-polar c-planes with an 8 MeV proton beam up to the fluence of 4.2 × 1016 p/cm2. To analyze the hardness, radiation-induced defects were evaluated using positron annihilation (PA) analysis, and the recovery by post-annealing was examined using continuous-wave photoluminescence (PL) and time-resolved photoluminescence (TRPL) measurements. It was suggested by the PA and PL analyses that the major defects in both polarities were VZnVO divacancies. While the PA data did not show the clear dependence on the polarity, the PL and TRPL results showed that the Zn-polar c-plane had a little higher radiation tolerance than that of the O-polar c-plane, which was consistent with the result that the increase in the electrical resistance by proton beam irradiation was smaller for the former one. Considering these results in total, the polarity dependence is considered to be not so large, but the Zn-polar c-plane has a little higher tolerance than that of the O-polar one.

  12. Embedded defects

    International Nuclear Information System (INIS)

    Barriola, M.; Vachaspati, T.; Bucher, M.

    1994-01-01

    We give a prescription for embedding classical solutions and, in particular, topological defects in field theories which are invariant under symmetry groups that are not necessarily simple. After providing examples of embedded defects in field theories based on simple groups, we consider the electroweak model and show that it contains the Z string and a one-parameter family of strings called the W(α) string. It is argued that although the members of this family are gauge equivalent when considered in isolation, each member becomes physically distinct when multistring configurations are considered. We then turn to the issue of stability of embedded defects and demonstrate the instability of a large class of such solutions in the absence of bound states or condensates. The Z string is shown to be unstable for all values of the Higgs boson mass when θ W =π/4. W strings are also shown to be unstable for a large range of parameters. Embedded monopoles suffer from the Brandt-Neri-Coleman instability. Finally, we connect the electroweak string solutions to the sphaleron

  13. Star formation relations and CO spectral line energy distributions across the J-ladder and redshift

    Energy Technology Data Exchange (ETDEWEB)

    Greve, T. R. [Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (United Kingdom); Leonidaki, I.; Xilouris, E. M. [Institute for Astronomy, Astrophysics, Space Applications and Remote Sensing, National Observatory of Athens, GR-15236 Penteli (Greece); Weiß, A.; Henkel, C. [Max-Planck-Institut fur Radioastronomie, Auf dem Hügel 69, D-53121 Bonn (Germany); Zhang, Z.-Y. [UK Astronomy Technology Centre, Science and Technology Facilities Council, Royal Observatory, Blackford Hill, Edinburgh EH9 3HJ (United Kingdom); Van der Werf, P.; Meijerink, R. [Leiden Observatory, Leiden University, PO Box 9513, NL-2300 RA Leiden (Netherlands); Aalto, S. [Department of Earth and Space Sciences, Chalmers University of Technology, Onsala Observatory, 43994 Onsala (Sweden); Armus, L.; Díaz-Santos, T. [Spitzer Science Center, California Institute of Technology, MS 220-6, Pasadena, CA 91125 (United States); Evans, A. S. [Astronomy Department, University of Virginia Charlottesville, VA 22904 (United States); Fischer, J. [Naval Research Laboratory, Remote Sensing Division, 4555 Overlook Avenue SW, Washington, DC 20375 (United States); Gao, Y. [Purple Mountain Observatory, Chinese Academy of Sciences, 2 West Beijing Road, Nanjing 210008 (China); González-Alfonso, E. [Universidad de Alcala de Henares, Departamento de Fśica, Campus Universitario, E-28871 Alcalá de Henares, Madrid (Spain); Harris, A. [Department of Astronomy, University of Maryland, College Park, MD 20742 (United States); Naylor, D. A. [Institute for Space Imaging Science, Department of Physics and Astronomy, University of Lethbridge, Lethbridge, AB T1K 3M4 (Canada); Smith, H. A. [Harvard Smithsonian Center for Astrophysics, 60 Garden Street, Cambridge, MA 02138 (United States); Spaans, M., E-mail: t.greve@ucl.ac.uk [Kapteyn Astronomical Institute, University of Groningen, PO Box 800, 9700 AV Groningen (Netherlands); and others

    2014-10-20

    We present FIR [50-300 μm]–CO luminosity relations (i.e., log L{sub FIR}=αlog L{sub CO}{sup ′}+β) for the full CO rotational ladder from J = 1-0 up to J = 13-12 for a sample of 62 local (z ≤ 0.1) (Ultra) Luminous Infrared Galaxies (LIRGs; L {sub IR[8-1000} {sub μm]} > 10{sup 11} L {sub ☉}) using data from Herschel SPIRE-FTS and ground-based telescopes. We extend our sample to high redshifts (z > 1) by including 35 submillimeter selected dusty star forming galaxies from the literature with robust CO observations, and sufficiently well-sampled FIR/submillimeter spectral energy distributions (SEDs), so that accurate FIR luminosities can be determined. The addition of luminous starbursts at high redshifts enlarge the range of the FIR–CO luminosity relations toward the high-IR-luminosity end, while also significantly increasing the small amount of mid-J/high-J CO line data (J = 5-4 and higher) that was available prior to Herschel. This new data set (both in terms of IR luminosity and J-ladder) reveals linear FIR–CO luminosity relations (i.e., α ≅ 1) for J = 1-0 up to J = 5-4, with a nearly constant normalization (β ∼ 2). In the simplest physical scenario, this is expected from the (also) linear FIR–(molecular line) relations recently found for the dense gas tracer lines (HCN and CS), as long as the dense gas mass fraction does not vary strongly within our (merger/starburst)-dominated sample. However, from J = 6-5 and up to the J = 13-12 transition, we find an increasingly sublinear slope and higher normalization constant with increasing J. We argue that these are caused by a warm (∼100 K) and dense (>10{sup 4} cm{sup –3}) gas component whose thermal state is unlikely to be maintained by star-formation-powered far-UV radiation fields (and thus is no longer directly tied to the star formation rate). We suggest that mechanical heating (e.g., supernova-driven turbulence and shocks), and not cosmic rays, is the more likely source of energy for

  14. Study of point defects in bismuth

    International Nuclear Information System (INIS)

    Bois, P.

    1987-03-01

    Single crystalline samples of bismuth, pure and n or p - doped by adding tellurium or tin, were electron irradiated at low temperature (4.2 K and 20 K). In the energy range 0.7 - 2.5 MeV, a displacement threshold energy of 13 eV and an athermal recombination volume of 150 atomic volumes were determined. Joint measurements of resistivity, magnetotransport and positron annihilation enabled to precised the nature of the annealing stages: 40-50 K, free migration of interstitials; 90-120 K long range migration of vacancy. Point defects have according to their nature a different effect on the electronic properties of bismuth: isolated Frenkel pairs are globally donnors with a charge of + 0.16 e- and the vacancy is donnor, which seems to attribute to it a negative formation volume. A simple model with non-deformating bands is no longer sufficient to explain the behaviour under irradiation: one has to take into account an acceptor level with a charge of - 0,27 e-, linked to the cascade-type defects and resonating with the valence band. It's position in the band overlap and it's width (8 meV) could be precised. In first approximation this coupling with less mobile carriers does not affect the simple additive rule which exists for relaxation times. Some yet obscure magnetic properties seem to be linked to this defect level [fr

  15. In situ observation of thermal relaxation of interstitial-vacancy pair defects in a graphite gap

    International Nuclear Information System (INIS)

    Urita, Koki; Suenaga, Kazu; Iijima, Sumio; Sugai, Toshiki; Shinohara, Hisanori

    2005-01-01

    Direct observation of individual defects during formation and annihilation in the interlayer gap of double-wall carbon nanotubes (DWNT) is demonstrated by high-resolution transmission electron microscopy. The interlayer defects that bridge two adjacent graphen layers in DWNT are stable for a macroscopic time at the temperature below 450 K. These defects are assigned to a cluster of one or two interstitial-vacancy pairs (I-V pairs) and often disappear just after their formation at higher temperatures due to an instantaneous recombination of the interstitial atom with vacancy. Systematic observations performed at the elevated temperatures find a threshold for the defect annihilation at 450-500 K, which, indeed, corresponds to the known temperature for the Wigner energy release

  16. In situ observation of thermal relaxation of interstitial-vacancy pair defects in a graphite gap.

    Science.gov (United States)

    Urita, Koki; Suenaga, Kazu; Sugai, Toshiki; Shinohara, Hisanori; Iijima, Sumio

    2005-04-22

    Direct observation of individual defects during formation and annihilation in the interlayer gap of double-wall carbon nanotubes (DWNT) is demonstrated by high-resolution transmission electron microscopy. The interlayer defects that bridge two adjacent graphen layers in DWNT are stable for a macroscopic time at the temperature below 450 K. These defects are assigned to a cluster of one or two interstitial-vacancy pairs (I-V pairs) and often disappear just after their formation at higher temperatures due to an instantaneous recombination of the interstitial atom with vacancy. Systematic observations performed at the elevated temperatures find a threshold for the defect annihilation at 450-500 K, which, indeed, corresponds to the known temperature for the Wigner energy release.

  17. A theoretical investigation of defects in a boron nitride monolayer

    International Nuclear Information System (INIS)

    Azevedo, Sergio; Kaschny, J R; Castilho, Caio M C de; Mota, F de Brito

    2007-01-01

    We have investigated, using first-principles calculations, the energetic stability and structural properties of antisites, vacancies and substitutional carbon defects in a boron nitride monolayer. We have found that the incorporation of a carbon atom substituting for one boron atom, in an N-rich growth condition, or a nitrogen atom, in a B-rich medium, lowers the formation energy, as compared to antisites and vacancy defects. We also verify that defects, inducing an excess of nitrogen or boron, such as N B and B N , are more stable in its reverse atmosphere, i.e. N B is more stable in a B-rich growth medium, while B N is more stable in a N-rich condition. In addition we have found that the formation energy of a C N , in a N-rich medium, and C B in a B-rich medium, present formation energies comparable to those of the vacancies, V N and V B , respectively

  18. Metastable and bistable defects in silicon

    International Nuclear Information System (INIS)

    Mukashev, Bulat N; Abdullin, Kh A; Gorelkinskii, Yurii V

    2000-01-01

    Existing data on the properties and structure of metastable and bistable defects in silicon are analyzed. Primary radiation-induced defects (vacancies, self-interstitial atoms, and Frenkel pairs), complexes of oxygen, carbon, hydrogen, and other impurity atoms and defects with negative correlation energy are considered. (reviews of topical problems)

  19. A defect model for UO2+x based on electrical conductivity and deviation from stoichiometry measurements

    Science.gov (United States)

    Garcia, Philippe; Pizzi, Elisabetta; Dorado, Boris; Andersson, David; Crocombette, Jean-Paul; Martial, Chantal; Baldinozzi, Guido; Siméone, David; Maillard, Serge; Martin, Guillaume

    2017-10-01

    Electrical conductivity of UO2+x shows a strong dependence upon oxygen partial pressure and temperature which may be interpreted in terms of prevailing point defects. A simulation of this property along with deviation from stoichiometry is carried out based on a model that takes into account the presence of impurities, oxygen interstitials, oxygen vacancies, holes, electrons and clusters of oxygen atoms. The equilibrium constants for each defect reaction are determined to reproduce the experimental data. An estimate of defect concentrations and their dependence upon oxygen partial pressure can then be determined. The simulations carried out for 8 different temperatures (973-1673 K) over a wide range of oxygen partial pressures are discussed and resulting defect equilibrium constants are plotted in an Arrhenius diagram. This provides an estimate of defect formation energies which may further be compared to other experimental data or ab-initio and empirical potential calculations.

  20. Oxygen defects in amorphous Al{sub 2}O{sub 3}: A hybrid functional study

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Zhendong, E-mail: zhendong.guo@epfl.ch; Ambrosio, Francesco; Pasquarello, Alfredo [Chaire de Simulation à l' Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne (Switzerland)

    2016-08-08

    The electronic properties of the oxygen vacancy and interstitial in amorphous Al{sub 2}O{sub 3} are studied via ab initio molecular dynamics simulations and hybrid functional calculations. Our results indicate that these defects do not occur in amorphous Al{sub 2}O{sub 3}, due to structural rearrangements which assimilate the defect structure and cause a delocalization of the associated defect levels. The imbalance of oxygen leads to a nonstoichiometric compound in which the oxygen occurs in the form of O{sup 2–} ions. Intrinsic oxygen defects are found to be unable to trap excess electrons. For low Fermi energies, the formation of peroxy linkages is found to be favored leading to the capture of holes. The relative +2/0 defect levels occur at 2.5 eV from the valence band.

  1. Pulse height defect in ion implanted silicon detector for heavy ions with Z=6-28 in the energy range ∼ 0.25-2.5 MeV/u

    International Nuclear Information System (INIS)

    Diwan, P.K.; Sharma, V.; Shyam Kumar; Avasthi, D.K.

    2005-01-01

    The response of ion implanted silicon detector has been studied for heavy ions with Z= 6-28 in the energy range ∼ 0.25-2.5 MeV/u utilizing the 15UD Pelletron Accelerator facility at Nuclear Science Centre, New Delhi, India. The variation of pulse height in ion implanted silicon detector with projectile's atomic number and its energy have been investigated. It has been observed that pulse height-energy calibration for a given projectile is described well by a linear relationship indicating no pulse height defect with the variation in energy for specific Z projectile. Pulse height defect has been found to increase with increasing projectile atomic number. The mean slope of the collected charge signal versus projectile energy depends significantly on the atomic number of the projectile. (author)

  2. Defect phase diagram for doping of Ga2O3

    Science.gov (United States)

    Lany, Stephan

    2018-04-01

    For the case of n-type doping of β-Ga2O3 by group 14 dopants (C, Si, Ge, Sn), a defect phase diagram is constructed from defect equilibria calculated over a range of temperatures (T), O partial pressures (pO2), and dopant concentrations. The underlying defect levels and formation energies are determined from first-principles supercell calculations with GW bandgap corrections. Only Si is found to be a truly shallow donor, C is a deep DX-like (lattice relaxed donor) center, and Ge and Sn have defect levels close to the conduction band minimum. The thermodynamic modeling includes the effect of association of dopant-defect pairs and complexes, which causes the net doping to decline when exceeding a certain optimal dopant concentration. The optimal doping levels are surprisingly low, between about 0.01% and 1% of cation substitution, depending on the (T, pO2) conditions. Considering further the stability constraints due to sublimation of molecular Ga2O, specific predictions of optimized pO2 and Si dopant concentrations are given. The incomplete passivation of dopant-defect complexes in β-Ga2O3 suggests a design rule for metastable doping above the solubility limit.

  3. Defect phase diagram for doping of Ga2O3

    Directory of Open Access Journals (Sweden)

    Stephan Lany

    2018-04-01

    Full Text Available For the case of n-type doping of β-Ga2O3 by group 14 dopants (C, Si, Ge, Sn, a defect phase diagram is constructed from defect equilibria calculated over a range of temperatures (T, O partial pressures (pO2, and dopant concentrations. The underlying defect levels and formation energies are determined from first-principles supercell calculations with GW bandgap corrections. Only Si is found to be a truly shallow donor, C is a deep DX-like (lattice relaxed donor center, and Ge and Sn have defect levels close to the conduction band minimum. The thermodynamic modeling includes the effect of association of dopant-defect pairs and complexes, which causes the net doping to decline when exceeding a certain optimal dopant concentration. The optimal doping levels are surprisingly low, between about 0.01% and 1% of cation substitution, depending on the (T, pO2 conditions. Considering further the stability constraints due to sublimation of molecular Ga2O, specific predictions of optimized pO2 and Si dopant concentrations are given. The incomplete passivation of dopant-defect complexes in β-Ga2O3 suggests a design rule for metastable doping above the solubility limit.

  4. Defect engineering of the electronic transport through cuprous oxide interlayers

    KAUST Repository

    Fadlallah, Mohamed M.

    2016-06-03

    The electronic transport through Au–(Cu2O)n–Au junctions is investigated using first-principles calculations and the nonequilibrium Green’s function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work.

  5. Assessment of perfusion pattern and extent of perfusion defect on dual-energy CT angiography: Correlation between the causes of pulmonary hypertension and vascular parameters

    International Nuclear Information System (INIS)

    Kim, Eun Young; Seo, Joon Beom; Oh, Sang Young; Lee, Choong Wook; Lee, Sang Min; Hwang, Hye Jeon; Lee, Young Kyung

    2014-01-01

    To assess perfusion patterns on a dual-energy pulmonary CT angiography (DECTA) of pulmonary hypertension (PHT) with variable causes and to assess whether the extent of perfusion defect can be used in the severity assessment of PHT. Between March 2007 and February 2011, DECTA scans of 62 consecutive patients (24 men, 38 women; mean age, 58.5 ± 17.3 [standard deviation] years; range, 19-87 years) with PHT were retrospectively included with following inclusion criteria; 1) absence of acute pulmonary thromboembolism, 2) maximal velocity of tricuspid regurgitation jet (TR Vmax) above 3 m/s on echocardiography performed within one week of the DECTA study. Perfusion patterns of iodine map were divided into normal (NL), diffuse heterogeneously decreased (DH), multifocal geographic and multiple peripheral wedging patterns. The extent of perfusion defects (PD), the diameter of main pulmonary artery (MPA) and the ratio of ascending aorta diameter/MPA (aortopulmonary ratio, APR) were measured. Pearson correlation analysis was performed between TR Vmax on echocardiography and CT imaging parameters. Common perfusion patterns of primary PHT were DH (n = 15) and NL (n = 12). The perfusion patterns of secondary PHT were variable. On the correlation analysis, in primary PHT, TR Vmax significantly correlated with PD, MPA and APR (r = 0.52, r = 0.40, r = -0.50, respectively, all p < 0.05). In secondary PHT, TR Vmax significantly correlated with PD and MPA (r = 0.38, r = 0.53, respectively, all p < 0.05). Different perfusion patterns are observed on DECTA of PHT according to the causes. PD and MPA are significantly correlated with the TR Vmax.

  6. Assessment of perfusion pattern and extent of perfusion defect on dual-energy CT angiography: Correlation between the causes of pulmonary hypertension and vascular parameters

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Eun Young [Dept. of Radiology, Chonbuk National University Medical School and Hospital, Research Institute of Clinical Medicine, Jeonju (Korea, Republic of); Seo, Joon Beom; Oh, Sang Young; Lee, Choong Wook; Lee, Sang Min [Dept. of Radiology and Research Institute of Radiology, University of Ulsan College of Medicine, Asan Medical Center, Seoul (Korea, Republic of); Hwang, Hye Jeon [Dept. of Radiology, Hallym University College of Medicine, Hallym University Sacred Heart Hospital, Anyang (Korea, Republic of); Lee, Young Kyung [Dept. of Radiology, Seoul Medical Center, Seoul (Korea, Republic of)

    2014-04-15

    To assess perfusion patterns on a dual-energy pulmonary CT angiography (DECTA) of pulmonary hypertension (PHT) with variable causes and to assess whether the extent of perfusion defect can be used in the severity assessment of PHT. Between March 2007 and February 2011, DECTA scans of 62 consecutive patients (24 men, 38 women; mean age, 58.5 ± 17.3 [standard deviation] years; range, 19-87 years) with PHT were retrospectively included with following inclusion criteria; 1) absence of acute pulmonary thromboembolism, 2) maximal velocity of tricuspid regurgitation jet (TR Vmax) above 3 m/s on echocardiography performed within one week of the DECTA study. Perfusion patterns of iodine map were divided into normal (NL), diffuse heterogeneously decreased (DH), multifocal geographic and multiple peripheral wedging patterns. The extent of perfusion defects (PD), the diameter of main pulmonary artery (MPA) and the ratio of ascending aorta diameter/MPA (aortopulmonary ratio, APR) were measured. Pearson correlation analysis was performed between TR Vmax on echocardiography and CT imaging parameters. Common perfusion patterns of primary PHT were DH (n = 15) and NL (n = 12). The perfusion patterns of secondary PHT were variable. On the correlation analysis, in primary PHT, TR Vmax significantly correlated with PD, MPA and APR (r = 0.52, r = 0.40, r = -0.50, respectively, all p < 0.05). In secondary PHT, TR Vmax significantly correlated with PD and MPA (r = 0.38, r = 0.53, respectively, all p < 0.05). Different perfusion patterns are observed on DECTA of PHT according to the causes. PD and MPA are significantly correlated with the TR Vmax.

  7. Formation of defect-fluorite structured NdNiOxHy epitaxial thin films via a soft chemical route from NdNiO3 precursors.

    Science.gov (United States)

    Onozuka, T; Chikamatsu, A; Katayama, T; Fukumura, T; Hasegawa, T

    2016-07-26

    A new phase of oxyhydride NdNiOxHy with a defect-fluorite structure was obtained by a soft chemical reaction of NdNiO3 epitaxial thin films on a substrate of SrTiO3 (100) with CaH2. The epitaxial relationship of this phase relative to SrTiO3 could be controlled by changing the reaction temperature. At 240 °C, NdNiOxHy grew with a [001] orientation, forming a thin layer of infinite-layer NdNiO2 at the interface between the NdNiOxHy and the substrate. Meanwhile, a high-temperature reaction at 400 °C formed [110]-oriented NdNiOxHy without NdNiO2.

  8. Carbon related defects in irradiated silicon revisited

    KAUST Repository

    Wang, H.

    2014-05-09

    Electronic structure calculations employing hybrid functionals are used to gain insight into the interaction of carbon (C) atoms, oxygen (O) interstitials, and self-interstitials in silicon (Si). We calculate the formation energies of the C related defects Ci (SiI), Ci O i, Ci Cs, and Ci Oi (SiI) with respect to the Fermi energy for all possible charge states. The Ci (SiL) 2+ state dominates in almost the whole Fermi energy range. The unpaired electron in the Ci O i + state is mainly localized on the C interstitial so that spin polarization is able to lower the total energy. The three known atomic configurations of the Ci Cs pair are reproduced and it is demonstrated that hybrid functionals yield an improved energetic order for both the A and B-types as compared to previous theoretical studies. Different structures of the Ci Oi (SiL) cluster result for positive charge states in dramatically distinct electronic states around the Fermi energy and formation energies.

  9. Carbon related defects in irradiated silicon revisited

    KAUST Repository

    Wang, H.; Chroneos, A.; Londos, C.A.; Sgourou, E.N.; Schwingenschlö gl, Udo

    2014-01-01

    Electronic structure calculations employing hybrid functionals are used to gain insight into the interaction of carbon (C) atoms, oxygen (O) interstitials, and self-interstitials in silicon (Si). We calculate the formation energies of the C related defects Ci (SiI), Ci O i, Ci Cs, and Ci Oi (SiI) with respect to the Fermi energy for all possible charge states. The Ci (SiL) 2+ state dominates in almost the whole Fermi energy range. The unpaired electron in the Ci O i + state is mainly localized on the C interstitial so that spin polarization is able to lower the total energy. The three known atomic configurations of the Ci Cs pair are reproduced and it is demonstrated that hybrid functionals yield an improved energetic order for both the A and B-types as compared to previous theoretical studies. Different structures of the Ci Oi (SiL) cluster result for positive charge states in dramatically distinct electronic states around the Fermi energy and formation energies.

  10. Binding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in α-Fe

    Energy Technology Data Exchange (ETDEWEB)

    Tschopp, M. A., E-mail: mark.tschopp@gatech.edu [Dynamic Research Corporation, (on site at) U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States); Center for Advanced Vehicular Systems, Mississippi State University, Starkville, Mississippi 39762 (United States); Gao, F.; Yang, L. [Pacific Northwest National Laboratory, Richland, Washington 99352 (United States); Solanki, K. N. [Arizona State University, School for Engineering of Matter, Transport and Energy, Tempe, Arizona 85287 (United States)

    2014-01-21

    The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC α-Fe were explored. Ten different low Σ grain boundaries from the 〈100〉 and 〈110〉 symmetric tilt grain boundary systems were used. In this work, we then calculated formation/binding energies for 1–2 He atoms in the substitutional and interstitial sites (HeV, He{sub 2}V, HeInt, He{sub 2}Int) at all potential grain boundary sites within 15 Å of the boundary (52 826 simulations total). The present results provide detailed information about the interaction energies and length scales of 1–2 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. For instance, the Σ3(112) twin boundary in BCC Fe possesses a much smaller binding energy than other boundaries, which corresponds in long time dynamics simulations to the ability of an interstitial He defect to break away from the boundary in simulations on the order of nanoseconds. Additionally, positive correlations between the calculated formation/binding energies of the He defects (R > 0.9) asserts that the local environment surrounding each site strongly influences the He defect energies and that highly accurate quantum mechanics calculations of lower order defects may be an adequate predictor of higher order defects. Various metrics to quantify or classify the local environment were compared with the He defect binding energies. The present work shows that the binding and formation energies for He defects are important for understanding the physics of He diffusion and trapping by grain boundaries, which can be important for modeling He interactions in polycrystalline steels.

  11. Binding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in α-Fe

    International Nuclear Information System (INIS)

    Tschopp, M. A.; Gao, F.; Yang, L.; Solanki, K. N.

    2014-01-01

    The formation/binding energetics and length scales associated with the interaction between He atoms and grain boundaries in BCC α-Fe were explored. Ten different low Σ grain boundaries from the 〈100〉 and 〈110〉 symmetric tilt grain boundary systems were used. In this work, we then calculated formation/binding energies for 1–2 He atoms in the substitutional and interstitial sites (HeV, He 2 V, HeInt, He 2 Int) at all potential grain boundary sites within 15 Å of the boundary (52 826 simulations total). The present results provide detailed information about the interaction energies and length scales of 1–2 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. For instance, the Σ3(112) twin boundary in BCC Fe possesses a much smaller binding energy than other boundaries, which corresponds in long time dynamics simulations to the ability of an interstitial He defect to break away from the boundary in simulations on the order of nanoseconds. Additionally, positive correlations between the calculated formation/binding energies of the He defects (R > 0.9) asserts that the local environment surrounding each site strongly influences the He defect energies and that highly accurate quantum mechanics calculations of lower order defects may be an adequate predictor of higher order defects. Various metrics to quantify or classify the local environment were compared with the He defect binding energies. The present work shows that the binding and formation energies for He defects are important for understanding the physics of He diffusion and trapping by grain boundaries, which can be important for modeling He interactions in polycrystalline steels

  12. Photoemission and low energy electron microscopy study on the formation and nitridation of indium droplets on Si (111)7 × 7 surfaces

    International Nuclear Information System (INIS)

    Qi, B.; Ólafsson, S.; Göthelid, M.; Gislason, H.P.; Agnarsson, B.

    2013-01-01

    The formation and nitridation of indium (In) droplets on Si (111)7 × 7, with regard to In droplet epitaxy growth of InN nanostructures, were studied using a spectroscopic photoemission and low energy electron microscopy, for the In coverages from 0.07 to 2.3 monolayer (ML). The results reveal that the In adatoms formed well-ordered clusters while keeping the Si (111)7 × 7 surface periodicity at 0.07 ML and a single √(3)×√(3) phase at 0.3 ML around 440–470 °C. At 0.82 ML, owing to the presence of structurally defect areas beside the 7 × 7 domains, 3-D In droplets evolved concomitantly with the formation of 4 × 1-In cluster chains, accompanied by a transition in surface electric property from semiconducting to metallic. Further increasing the In to 2.3 ML led to a moderate increase in number density and an appreciable lateral growth of the droplets, as well as the multi-domain In phases. Upon nitridation with NH 3 at ∼ 480 °C, besides the nitridation of the In droplets, the N radicals also dissociated the In-Si bonds to form Si-N. This caused a partial disintegration of the ordered In phase and removal of the In adatoms between the In droplets. - Highlights: ► Formation and nitridation of indium (In) droplets on Si (111) were studied. ► In droplets evolved with the 4 × 1-In cluster chains at 0.82 monolayer (ML). ► In droplets grow in density and lateral size with In coverage increased to 2.3 ML. ► The multi-domain In phases were formed at 2.3 ML. ► Nitridation of In droplets is accompanied by a disintegration of layering In phase

  13. Charged Semiconductor Defects Structure, Thermodynamics and Diffusion

    CERN Document Server

    Seebauer, Edmund G

    2009-01-01

    The technologically useful properties of a solid often depend upon the types and concentrations of the defects it contains. Not surprisingly, defects in semiconductors have been studied for many years, in many cases with a view towards controlling their behavior through various forms of "defect engineering." For example, in the bulk, charging significantly affects the total concentration of defects that are available to mediate phenomena such as solid-state diffusion. Surface defects play an important role in mediating surface mass transport during high temperature processing steps such as epitaxial film deposition, diffusional smoothing in reflow, and nanostructure formation in memory device fabrication. Charged Semiconductor Defects details the current state of knowledge regarding the properties of the ionized defects that can affect the behavior of advanced transistors, photo-active devices, catalysts, and sensors. Features: Group IV, III-V, and oxide semiconductors; Intrinsic and extrinsic defects; and, P...

  14. Influence of point defects on the near edge structure of hexagonal boron nitride

    Science.gov (United States)

    McDougall, Nicholas L.; Partridge, Jim G.; Nicholls, Rebecca J.; Russo, Salvy P.; McCulloch, Dougal G.

    2017-10-01

    Hexagonal boron nitride (hBN) is a wide-band-gap semiconductor with applications including gate insulation layers in graphene transistors, far-ultraviolet light emitting devices and as hydrogen storage media. Due to its complex microstructure, defects in hBN are challenging to identify. Here, we combine x-ray absorption near edge structure (XANES) spectroscopy with ab initio theoretical modeling to identify energetically favorable defects. Following annealing of hBN samples in vacuum and oxygen, the B and N K edges exhibited angular-dependent peak modifications consistent with in-plane defects. Theoretical calculations showed that the energetically favorable defects all produce signature features in XANES. Comparing these calculations with experiments, the principle defects were attributed to substitutional oxygen at the nitrogen site, substitutional carbon at the boron site, and hydrogen passivated boron vacancies. Hydrogen passivation of defects was found to significantly affect the formation energies, electronic states, and XANES. In the B K edge, multiple peaks above the major 1 s to π* peak occur as a result of these defects and the hydrogen passivated boron vacancy produces the frequently observed doublet in the 1 s to σ* transition. While the N K edge is less sensitive to defects, features attributable to substitutional C at the B site were observed. This defect was also calculated to have mid-gap states in its band structure that may be responsible for the 4.1-eV ultraviolet emission frequently observed from this material.

  15. Performance, defect behavior and carrier enhancement in low energy, proton irradiated p+nn+ InP solar cells

    Science.gov (United States)

    Weinberg, I.; Rybicki, G. C.; Vargas-Aburto, C.; Jain, R. K.; Scheiman, D.

    1994-01-01

    The highest AMO efficiency (19.1 percent) InP solar cell consisted of an n+pp+ structure epitaxially grown on a p+ InP substrate. However, the high cost and relative fragility of InP served as motivation for research efforts directed at heteroepitaxial growth of InP on more viable substrates. The highest AMO efficiency (13.7 percent) for this type of cell was achieved using a GaAs substrate. Considering only cost and fracture toughness, Si would be the preferred substrate. The fact that Si is a donor in InP introduces complexities which are necessary in order to avoid the formation of an efficiency limiting counterdiode. One method used to overcome this problem lies in employing an n+p+ tunnel junction in contact with the cell's p region. A simpler method consists of using an n+ substrate and processing the cell in the p+ nn+ configuration. This eliminates the need for a tunnel junction. Unfortunately, the p/n configuration has received relatively little attention the best cell with this geometry having achieved an efficiency of 17 percent. Irradiation of these homoepitaxial cells, with 1 Mev electrons, showed that they were slightly more radiation resistant than diffused junction n/p cells. Additional p/n InP cells have been processed by some activity aimed at diffusion. Currently, there has been some activity aimed at producing heteroepitaxial p+nn+ InP cells using n+ Ge substrates. Since, like Si, Ge is an n-dopant in InP, use of this configuration obviates the need for a tunnel junction. Obviously, before attempting to process heteroepitaxial cells, one must produce a reasonably good homoepitaxial cell. In the present case we focus our attention on homoepitaxially on an n+ Ge substrate.

  16. Antisite defects in γ-irradiated InP and InP crystals

    International Nuclear Information System (INIS)

    Aliev, M.I.; Rashidova, Sh.Sh.; Gusejnova, M.A.; Gadzhieva, N.N.

    2008-01-01

    By means of TL and IR spectroscopy methods, it has been found that γ-irradiation of lnP single crystals doped with Sn leads to TL peak appearance at 230 K with activation energy E a =0.19 eV. This peak is connected with vacancy-antisite donor-type doped defect complex formation under irradiation [ru

  17. Hydrogen interaction with radiation defects in p-type silicon

    CERN Document Server

    Feklisova, O V; Yakimov, E B; Weber, J

    2001-01-01

    Hydrogen interaction with radiation defects in p-type silicon has been investigated by deep-level non-stationary spectroscopy. Hydrogen is introduced into the high-energy electron-irradiated crystals under chemical etching in acid solutions at room temperature followed by the reverse-bias annealing at 380 K. It is observed that passivation of the irradiation-induced defects is accompanied by formation of novel electrically active defects with hydrogen-related profiles. Effect of hydrogen on the electrical activity of the C sub s C sub i complexes is shown for the first time. Based on the spatial distribution and passivation kinetics, possible nature of the novel complexes is analyzed. The radii for hydrogen capture by vacancies, K-centers, C sub s C sub i centers and the novel complexes are determined

  18. Atomic Defects and Doping of Monolayer NbSe2.

    Science.gov (United States)

    Nguyen, Lan; Komsa, Hannu-Pekka; Khestanova, Ekaterina; Kashtiban, Reza J; Peters, Jonathan J P; Lawlor, Sean; Sanchez, Ana M; Sloan, Jeremy; Gorbachev, Roman V; Grigorieva, Irina V; Krasheninnikov, Arkady V; Haigh, Sarah J

    2017-03-28

    We have investigated the structure of atomic defects within monolayer NbSe 2 encapsulated in graphene by combining atomic resolution transmission electron microscope imaging, density functional theory (DFT) calculations, and strain mapping using geometric phase analysis. We demonstrate the presence of stable Nb and Se monovacancies in monolayer material and reveal that Se monovacancies are the most frequently observed defects, consistent with DFT calculations of their formation energy. We reveal that adventitious impurities of C, N, and O can substitute into the NbSe 2 lattice stabilizing Se divacancies. We further observe evidence of Pt substitution into both Se and Nb vacancy sites. This knowledge of the character and relative frequency of different atomic defects provides the potential to better understand and control the unusual electronic and magnetic properties of this exciting two-dimensional material.

  19. Radiation defects in lithium fluoride induced by heavy ions

    Energy Technology Data Exchange (ETDEWEB)

    Trautmann, C.; Schwartz, K.; Steckenreiter, T. [Gesellschaft fuer Schwerionenforschung mbH, Darmstadt (Germany); Costantini, J.M. [CEA Centre d`Etudes de Bruyeres-le-Chatel, 91 (France). DPTA/SPMC; Toulemonde, M. [Centre Interdisciplinaire de Recherches avec les Ions Lourds (CIRIL), 14 - Caen (France)

    1998-07-01

    Single crystals of lithium fluoride were irradiated with various species of heavy ions in the energy regime between 1 and 30 MeV/u. The induced radiation damage was studied with techniques such as optical absorption spectroscopy, small-angle x-ray scattering, chemical etching and profilometry, complemented by annealing experiments. Clear evidence is given for a complex track structure and defect morphology. Single defects such as F-centers are produced in a large halo of several tens of nanometers around the ion trajectory. The defect creation in this zone is similar to that under conventional radiation. For heavy ions above a critical energy loss of 10 keV/nm, new effects occur within a very small core region of 2-4 nm in diameter. The damage in this zone is responsible for chemical etching and for a characteristic anisotropic x-ray scattering. It is assumed that in this core, complex defect aggregates (e.g., cluster of color centers, molecular anions and vacancies) are created. Their formation is only slightly influenced by the irradiation temperature and takes place even at 15 K where diffusion processes of primary defects are frozen. Furthermore, irradiation with heavy ions leads to pronounced swelling effects which can be related to an intermediate zone of around 10 nm around the ion path. (orig.) 40 refs.

  20. Atomic scale simulations of hydrogen implantation defects in hydrogen implanted silicon - smart Cut technology

    International Nuclear Information System (INIS)

    Bilteanu, L.

    2010-12-01

    The topic of this thesis is related to the implantation step of the SmartCut TM technology. This technology uses hydrogen in order to transfer silicon layers on insulating substrates. The transfer is performed through a fracture induced by the formation of bidimensional defects well known in literature as 'platelets'. More exactly, we have studied within this thesis work the defects appearing in the post implant state and the evolution of the implantation damage towards a state dominated by platelets. The study is organised into two parts: in the first part we present the results obtained by atomic scale simulations while in the second part we present an infrared spectroscopy study of the evolution of defects concentrations after annealing at different temperatures. The atomic scale simulations have been performed within the density functional theory and they allowed us to compute the formation energies and the migration and recombination barriers. The defects included in our study are: the atomic and diatomic interstitials, the hydrogenated vacancies and multi-vacancies and the several platelets models. The obtained energies allowed us to build a stability hierarchy for these types of defects. This scheme has been confronted with some infrared analysis on hydrogen implanted silicon samples (37 keV) in a sub-dose regime which does not allow usually the formation of platelets during the implantation step. The analysis of the infrared data allowed the detailed description of the defects concentration based on the behaviour of peaks corresponding to the respective defects during annealing. The comparison between these evolutions and the energy scheme obtained previously allowed the validation of an evolution scenario of defects towards the platelet state. (author)