WorldWideScience

Sample records for intrinsic point defects

  1. The intrinsic thermal expansion of point defects in Al

    International Nuclear Information System (INIS)

    Asty, Michel.

    1975-11-01

    The differential length measurement between two specimens, on pure and the other containing point defects, leads to the intrinsic thermal coefficient of expansion β(d) of the defect. A differential dilatometer by Laser interferometry is described operating between 77 and 300 K, with a sensitivity of about 100A on the length difference between an alloy sample and a pure dummy. Concerning substitutional impurities in aluminium between -190 deg C and -90 deg C, the intrinsic thermal coefficient of expansion of the defect β(d) is shown to have an absolute value much larger than the thermal expansion coefficient β 0 of the aluminium matrix: β(d)/β 0 =+3 to +6 for the magnesium impurity, β(d)/β 0 =-3 to -4 for the calcium impurity, and to be independent of the temperature. The existing theoretical models give evaluations for away from modeles theoriques existant sont tres loin d'expliquer les resultats experimentaux. high temperature, the results show that vacancies and divacancies, before collapsing in dislocation loops, form multivacancy clusters with large formation volumes: such a property makes these clusters comparable to cavities where the formation volume per vacancy is equal to the atomic volume of the matrix [fr

  2. 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

  3. Intrinsic point-defect balance in self-ion-implanted ZnO.

    Science.gov (United States)

    Neuvonen, Pekka T; Vines, Lasse; Svensson, Bengt G; Kuznetsov, Andrej Yu

    2013-01-04

    The role of excess intrinsic atoms for residual point defect balance has been discriminated by implanting Zn or O ions into Li-containing ZnO and monitoring Li redistribution and electrical resistivity after postimplant anneals. Strongly Li-depleted regions were detected in the Zn-implanted samples at depths beyond the projected range (R(p)) upon annealing ≥ 600 °C, correlating with a resistivity decrease. In contrast, similar anneals of the O-implanted samples resulted in Li accumulation at R(p) and an increased resistivity. Control samples implanted with Ar or Ne ions, yielding similar defect production as for the Zn or O implants but with no surplus of intrinsic atoms, revealed no Li depletion. Thus, the depletion of Li shows evidence of excess Zn interstitials (Zn(I)) being released during annealing of the Zn-implanted samples. These Zn(I)'s convert substitutional Li atoms (Li(Zn)) into highly mobile interstitial ones leading to the strongly Li-depleted regions. In the O-implanted samples, the high resistivity provides evidence of stable O(I)-related acceptors.

  4. Intrinsic point defects in zinc oxide. Modeling of structural, electronic, thermodynamic and kinetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Erhart, P.

    2006-07-01

    The present dissertation deals with the modeling of zinc oxide on the atomic scale employing both quantum mechanical as well as atomistic methods. The first part describes quantum mechanical calculations based on density functional theory of intrinsic point defects in ZnO. To begin with, the geometric and electronic structure of vacancies and oxygen interstitials is explored. In equilibrium oxygen interstitials are found to adopt dumbbell and split interstitial configurations in positive and negative charge states, respectively. Semi-empirical self-interaction corrections allow to improve the agreement between the experimental and the calculated band structure significantly; errors due to the limited size of the supercells can be corrected by employing finite-size scaling. The effect of both band structure corrections and finite-size scaling on defect formation enthalpies and transition levels is explored. Finally, transition paths and barriers for the migration of zinc as well as oxygen vacancies and interstitials are determined. The results allow to interpret diffusion experiments and provide a consistent basis for developing models for device simulation. In the second part an interatomic potential for zinc oxide is derived. To this end, the Pontifix computer code is developed which allows to fit analytic bond-order potentials. The code is subsequently employed to obtain interatomic potentials for Zn-O, Zn-Zn, and O-O interactions. To demonstrate the applicability of the potentials, simulations on defect production by ion irradiation are carried out. (orig.)

  5. Intrinsic point defects in inorganic perovskite CsPbI3 from first-principles prediction

    KAUST Repository

    Li, Yifan

    2017-10-19

    Cubic inorganic perovskite CsPbI3 is a direct bandgap semiconductor, which is promising for optoelectronic applications, such as solar cells, light emitting diodes, and lasers. The intrinsic defects in semiconductors play crucial roles in determining carrier conductivity, the efficiency of carrier recombination, and so on. However, the thermodynamic stability and intrinsic defect physics are still unclear for cubic CsPbI3. By using the first-principles calculations, we study the thermodynamic process and find out that the window for CsPbI3 growth is quite narrow and the concentration of Cs is important for cubic CsPbI3 growth. Under Pb-rich conditions, VPb and VI can pin the Fermi energy in the middle of the bandgap, which results in a low carrier concentration. Under Pb-poor conditions, VPb is the dominant defect and the material has a high concentration of hole carriers with a long lifetime. Our present work gives an insight view of the defect physics of cubic CsPbI3 and will be beneficial for optoelectronic applications based on cubic CsPbI3 and other analogous inorganic perovskites.

  6. Intrinsic point defects in inorganic perovskite CsPbI3 from first-principles prediction

    KAUST Repository

    Li, Yifan; Zhang, Chenhui; Zhang, Xixiang; Huang, Dan; Shen, Qian; Cheng, Yingchun; Huang, Wei

    2017-01-01

    Cubic inorganic perovskite CsPbI3 is a direct bandgap semiconductor, which is promising for optoelectronic applications, such as solar cells, light emitting diodes, and lasers. The intrinsic defects in semiconductors play crucial roles in determining carrier conductivity, the efficiency of carrier recombination, and so on. However, the thermodynamic stability and intrinsic defect physics are still unclear for cubic CsPbI3. By using the first-principles calculations, we study the thermodynamic process and find out that the window for CsPbI3 growth is quite narrow and the concentration of Cs is important for cubic CsPbI3 growth. Under Pb-rich conditions, VPb and VI can pin the Fermi energy in the middle of the bandgap, which results in a low carrier concentration. Under Pb-poor conditions, VPb is the dominant defect and the material has a high concentration of hole carriers with a long lifetime. Our present work gives an insight view of the defect physics of cubic CsPbI3 and will be beneficial for optoelectronic applications based on cubic CsPbI3 and other analogous inorganic perovskites.

  7. Intrinsic point defects in off-stoichiometric Cu2ZnSnSe4: A neutron diffraction study

    Science.gov (United States)

    Gurieva, Galina; Valle Rios, Laura Elisa; Franz, Alexandra; Whitfield, Pamela; Schorr, Susan

    2018-04-01

    This work is an experimental study of intrinsic point defects in off-stoichiometric kesterite type CZTSe by means of neutron powder diffraction. We revealed the existence of copper vacancies (VCu), various cation anti site defects (CuZn, ZnCu, ZnSn, SnZn, and CuZn), as well as interstitials (Cui, Zni) in a wide range of off-stoichiometric polycrystalline powder samples synthesized by the solid state reaction. The results show that the point defects present in off-stoichiometric CZTSe agree with the off-stoichiometry type model, assuming certain cation substitutions accounting for charge balance. In addition to the known off-stoichiometry types A-H, new types (I-L) have been introduced. For the very first time, a correlation between the chemical composition of the CZTSe kesterite type phase and the occurring intrinsic point defects is presented. In addition to the off-stoichiometry type specific defects, the Cu/Zn disorder is always present in the CZTSe phase. In Cu-poor/Zn-rich CZTSe, a composition considered as the one that delivers the best photovoltaic performance, mainly copper vacancies, ZnCu and ZnSn anti sites are present. Also, this compositional region shows the lowest degree of Cu/Zn disorder.

  8. Electron paramagnetic resonance of intrinsic point defects in GaAs following plastic deformation

    International Nuclear Information System (INIS)

    Benakki-Stiet, S.

    1988-01-01

    Defects generated in GaAs by a plastic deformation were studied to see if these defects, particularly anionic antisites associated with the deep donor EL2, were the same as those presented in the raw growth material, or the same as those which can be created in a high concentration by electron or neutron irradiation. Results show that there are different types of anionic antisites, so the subset associated with EL2 was identified. The apparent correlation between EL2 and dislocation density is discussed [fr

  9. Interaction of point intrinsic defects in n-type indium phosphide with acceptor clusters

    International Nuclear Information System (INIS)

    Vitovskij, N.A.; Lagunova, T.S.; Rakhimov, O.

    1984-01-01

    The rates of implanting defects of donor- and acceptor type stable at room temperature in n-InP during gamma irradiation are found to vary versus the compensating impurity type. Zinc atoms interact with defects most actively. Irradiation also brings about the growth of acceptor clusters, this growth being most markedly expressed in InP . The presence of an additional mechanism of charge-carriers scattering associated with the existence of clusters of compensating centres is verified, the temperature dependence of the effectiveness of this mechanism μ approximately Tsup(-1.2) is found

  10. 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

  11. Point defects in solids

    International Nuclear Information System (INIS)

    Anon.

    1978-01-01

    The principal properties of point defects are studied: thermodynamics, electronic structure, interactions with etended defects, production by irradiation. Some measuring methods are presented: atomic diffusion, spectroscopic methods, diffuse scattering of neutron and X rays, positron annihilation, molecular dynamics. Then points defects in various materials are investigated: ionic crystals, oxides, semiconductor materials, metals, intermetallic compounds, carbides, nitrides [fr

  12. 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

  13. Intrinsic thermal expansion of crystal defects

    International Nuclear Information System (INIS)

    Ganne, J.-P.

    1981-02-01

    Although the phenomenon of thermal expansion has long been known, the intrinsic thermal expansion coefficient (ITEC) βsub(d) of a point defect, derived from its formation volume vsub(d), has never been measured directly. The differential dilatometer by interferometry built by ASTY and GILDER is described. It has allowed βsub(d) to be measured for several defects. Vacancies and small interstitial loops were produced in aluminium by low temperature (20 K) fast neutron irradiation followed by an anneal up to the beginning of stage III (160 K). The very high value of the measured ratio βsub(d)/β 0 (12+-4) is comparable with a lattice statics calculated (42) value (11.5 0 [fr

  14. 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)

  15. Point defects dynamics in a stress field

    International Nuclear Information System (INIS)

    Smetniansky de De Grande, Nelida.

    1989-01-01

    The dependence of anisotropic defect diffusion on stress is studied for a hexagonal close packed (hcp) material under irradiation and uniaxially stressed. The diffusion is described as a discrete process of thermally activated jumps. It is shown that the presence of an external stress field enhances the intrinsic anisotropic diffusion, being this variation determined by the defect dipole tensors' symmetry in the equilibrium and saddle point configurations. Also, the point defect diffusion equations to sinks, like edge dislocations and spherical cavities, are solved and the sink strengths are calculated. The conclusion is that the dynamics of the interaction between defects and sinks is controlled by the changes in diffusivity induced by stress fields. (Author) [es

  16. Point defects in nickel

    International Nuclear Information System (INIS)

    Peretto, P.

    1969-01-01

    The defects in electron irradiated nickel (20 deg. K) or neutron irradiated nickel (28 deg. K) are studied by simultaneous analysis using the magnetic after-effect, electron microscopy and electrical resistivity recovery. We use zone refined nickel (99.999 per cent) which, for some experiments, is alloyed with a small amount of iron (for example 0.1 per cent Fe). The temperature dependant electrical recovery may be divided in four stages. The sub-stages I B (31 deg. K), I C (42 deg. K), I D (from to 57 deg. K) and I E (62 deg. K) of stage I are due to the disappearance of single interstitials into vacancies. The interstitial defect has a split configuration with a migration energy of about 0.15 eV. In the close pair which disappears in stage I B the interstitial is found to be in a 3. neighbour position whilst in stage I D it is near the direction from the vacancy. In stage I E there is no longer any interaction between the interstitial and the vacancy. The stage II is due to more complicated interstitial defects: di-interstitials for stage II B (84 deg. K) and larger and larger interstitial loops for the following sub-stages. The loops may be seen by electron microscopy. Impurities can play the role of nucleation centers for the loops. Stages III A (370 deg. K) and III B (376 deg. K) are due to two types of di-vacancies. During stage IV (410 deg. K) the single vacancies migrate. Vacancy type loops and interstitial type loops grow concurrently and disappear at about 800 deg. K as observed by electron microscopy. (author) [fr

  17. 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.

  18. 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.

  19. Possible mechanism for d0 ferromagnetism mediated by intrinsic defects

    KAUST Repository

    Zhang, Zhenkui; Schwingenschlö gl, Udo; Roqan, Iman S.

    2014-01-01

    We examine the effects of several intrinsic defects on the magnetic behavior of ZnS nanostructures using hybrid density functional theory to gain insights into d0 ferromagnetism. Previous studies have predicted that the magnetism is due to a

  20. Intrinsic defects in 3D printed materials

    OpenAIRE

    Bolton, Christopher; Dagastine, Raymond

    2015-01-01

    We discuss the impact of bulk structural defects on the coherence, phase and polarisation of light passing through transparent 3D printed materials fabricated using a variety of commercial print technologies.

  1. On the influence of extrinsic point defects on irradiation-induced point-defect distributions in silicon

    International Nuclear Information System (INIS)

    Vanhellemont, J.; Romano-Rodriguez, A.

    1994-01-01

    A semi-quantitative model describing the influence of interfaces and stress fields on {113}-defect generation in silicon during 1-MeV electron irradiation, is further developed to take into account also the role of extrinsic point defects. It is shown that the observed distribution of {113}-defects in high-flux electron-irradiated silicon and its dependence on irradiation temperature and dopant concentration can be understood by taking into account not only the influence of the surfaces and interfaces as sinks for intrinsic point defects but also the thermal stability of the bulk sinks for intrinsic point defects. In heavily doped silicon the bulk sinks are related with pairing reactions of the dopant atoms with the generated intrinsic point defects or related with enhanced recombination of vacancies and self-interstitials at extrinsic point defects. The obtained theoretical results are correlated with published experimental data on boron-and phosphorus-doped silicon and are illustrated with observations obtained by irradiating cross-section transmission electron microscopy samples of wafer with highly doped surface layers. (orig.)

  2. Intrinsic defects in ZnO varistors

    International Nuclear Information System (INIS)

    Mahan, G.D.

    1983-01-01

    Theoretical calculations are presented for equilibrium concentrations of zinc and oxygen vacancies in ZnO. Results are presented at the sintering temperature, and also at room temperature. Theoretical calculations of reaction constants show that the intrinsic donor is the oxygen vacancy, rather than the zinc interstitial. The depletion of vacancies in the surface region, as the ZnO is cooled from the sintering temperature, is also calculated. Homojunction effects which are caused by such depletion are shown to be small

  3. Point-defect migration into an infinitesimal dislocation loop

    International Nuclear Information System (INIS)

    Woo, C.H.

    1981-11-01

    Point-defect migration into an infinitesimal dislocation loop in an isotropic linear elastic medium is described. Particular care has been taken to include the effects of the saddle-point shape anisotropy of the point defect. Expressions for the reaction radii and the bias are derived, both in the presence and absence of an external applied stress. These are found to depend on intrinsic parameters, such as the loop strength, the loop nature (vacancy or interstitial), the relaxation volume, the saddle-point shape, and extrinsic parameters, such as the magnitude and direction of the external stress, and the temperature. The implications of the results are discussed

  4. Charge mobility modification of semiconducting carbon nanotubes by intrinsic defects

    International Nuclear Information System (INIS)

    Bai, Hongcun; Ma, Yujia; Ma, Jinsuo; Mei, Jingnan; Tong, Yan; Ji, Yongqiang

    2017-01-01

    Charge carrier mobility is a central transport property in nanoscale electronics. Carbon nanotubes (CNTs) are supposed to have high carrier mobility. The preparation methods of CNTs have been greatly improved, but the defects always exist. This work presented first-principle investigations on the charge carrier mobility of carbon nanotubes containing several intrinsic defects. The charge carrier mobilities of zigzag (10, 0) tubes with Stone–Wales, mono vacant and 5/8/5 defects were studied as an example to explore the role of defects. Most carrier mobilities were decreased, but several values of mobility are unexpectedly increased upon the appearance of the defects. This interesting result is discussed based on the changes of the stretching modulus, the effective mass of the carrier and deformation potential constant induced by the defects. (paper)

  5. 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.

  6. Intrinsic Defects and H Doping in WO3

    KAUST Repository

    Zhu, Jiajie; Vasilopoulou, Maria; Davazoglou, Dimitris; Kennou, Stella; Chroneos, Alexander; Schwingenschlö gl, Udo

    2017-01-01

    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

  7. 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

  8. Disorder and defects are not intrinsic to boron carbide

    Science.gov (United States)

    Mondal, Swastik; Bykova, Elena; Dey, Somnath; Ali, Sk Imran; Dubrovinskaia, Natalia; Dubrovinsky, Leonid; Parakhonskiy, Gleb; van Smaalen, Sander

    2016-01-01

    A unique combination of useful properties in boron-carbide, such as extreme hardness, excellent fracture toughness, a low density, a high melting point, thermoelectricity, semi-conducting behavior, catalytic activity and a remarkably good chemical stability, makes it an ideal material for a wide range of technological applications. Explaining these properties in terms of chemical bonding has remained a major challenge in boron chemistry. Here we report the synthesis of fully ordered, stoichiometric boron-carbide B13C2 by high-pressure-high-temperature techniques. Our experimental electron-density study using high-resolution single-crystal synchrotron X-ray diffraction data conclusively demonstrates that disorder and defects are not intrinsic to boron carbide, contrary to what was hitherto supposed. A detailed analysis of the electron density distribution reveals charge transfer between structural units in B13C2 and a new type of electron-deficient bond with formally unpaired electrons on the C-B-C group in B13C2. Unprecedented bonding features contribute to the fundamental chemistry and materials science of boron compounds that is of great interest for understanding structure-property relationships and development of novel functional materials.

  9. Diffuse scattering from crystals with point defects

    International Nuclear Information System (INIS)

    Andrushevsky, N.M.; Shchedrin, B.M.; Simonov, V.I.; Malakhova, L.F.

    2002-01-01

    The analytical expressions for calculating the intensities of X-ray diffuse scattering from a crystal of finite dimensions and monatomic substitutional, interstitial, or vacancy-type point defects have been derived. The method for the determination of the three-dimensional structure by experimental diffuse-scattering data from crystals with point defects having various concentrations is discussed and corresponding numerical algorithms are suggested

  10. Possible mechanism for d0 ferromagnetism mediated by intrinsic defects

    KAUST Repository

    Zhang, Zhenkui

    2014-01-01

    We examine the effects of several intrinsic defects on the magnetic behavior of ZnS nanostructures using hybrid density functional theory to gain insights into d0 ferromagnetism. Previous studies have predicted that the magnetism is due to a coupling between partially filled defect states. By taking into account the electronic correlations, we find an additional splitting of the defect states in Zn vacancies and thus the possibility of gaining energy by preferential filling of hole states, establishing ferromagnetism between spin polarized S 3p holes. We demonstrate a crucial role of neutral S vacancies in promoting ferromagnetism between positively charged S vacancies. S dangling bonds on the nanoparticle surface also induce ferromagnetism. This journal is

  11. Blockage of ultrafast and directional diffusion of Li atoms on phosphorene with intrinsic defects.

    Science.gov (United States)

    Zhang, Ruiqi; Wu, Xiaojun; Yang, Jinlong

    2016-02-21

    The diffusion of Li in electrode materials is a key factor for the charging/discharging rate capacity of a Li-ion battery (LIB). Recently, two-dimensional phosphorene has been proposed as a very promising electrode material due to its ultrafast and directional lithium diffusion, as well as large energy capacity. Herein, on the basis of density functional theory, we report that intrinsic point defects, including vacancy and stone-wales defects, will block the directional ultrafast diffusion of lithium in phosphorene. On the defect-free phosphorene, diffusion of Li along the zig-zag lattice direction is 1.6 billion times faster than along the armchair lattice direction, and 260 times faster than that in graphite. After introducing intrinsic vacancy and stone-wales defect, the diffusion energy barrier of Li along the zig-zag lattice direction increases sharply to the range of 0.17-0.49 eV, which blocks the ultrafast migration of lithium along the zig-zag lattice direction. Moreover, the open circuit voltage increases with the emergence of defects, which is not suitable for anode materials. In addition, the formation energies of the defects in phosphorene are considerably lower than those in graphene and silicene sheet; therefore, it is highly important to generate defect-free phosphorene for LIB applications.

  12. Point defect relaxation volumes for copper

    International Nuclear Information System (INIS)

    Miller, K.M.

    1979-11-01

    The methods used for the determination of point defect relaxation volumes are discussed and it is shown that a previous interatomic potential derived for copper is inaccurate and results obtained using it are invalid. A new interatomic potential has been produced for copper and a computer simulation of point and planar defects carried out. A vacancy relaxation volume of -0.33 atomic volumes has been found with interstitial values in the range 1.7 to 2.0 atomic volumes. It is shown that these values in current theories of irradiation induced swelling lead to an anomalously high value for dislocation bias compared with that determined experimentally. (author)

  13. Vortex pinning by point defect in superconductors

    International Nuclear Information System (INIS)

    Liao Hongyin; Zhou Shiping; Du Haochen

    2003-01-01

    We apply the periodic time-dependent Ginzburg-Landau model to study vortex distribution in type-II superconductors with a point-like defect and square pinning array. A defect site will pin vortices, and a periodic pinning array with right geometric parameters, which can be any form designed in advance, shapes the vortex pattern as external magnetic field varies. The maximum length over which an attractive interaction between a pinning centre and a vortex extends is estimated to be about 6.0ξ. We also derive spatial distribution expressions for the order parameter, vector potential, magnetic field and supercurrent induced by a point defect. Theoretical results and numerical simulations are compared with each other and they are consistent

  14. Effects of intrinsic defects on the electronic structure and magnetic properties of CoFe{sub 2}O{sub 4}: A first-principles study

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Y.L.; Fan, W.B. [School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Hou, Y.H., E-mail: hyhhyl@163.com [School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Guo, K.X. [School of Materials Science and Engineering, Nanchang Hangkong University, Nanchang 330063 (China); Ouyang, Y.F. [Department of Physics, Guangxi University, Nanning 530004 (China); Liu, Z.W. [School of Materials Science and Engineering, South China University of Technology, Guangzhou 510640 (China)

    2017-05-01

    The cobalt ferrite (CoFe{sub 2}O{sub 4}) with spinel structure has achieved a great interest as a very important magnetic material which has covered a wide range of applications. The formation condition and energy of possible intrinsic point defects have been investigated by the first-principles calculations, and the effects of the intrinsic point defects on the electronic and magnetic properties of CoFe{sub 2}O{sub 4} have been analyzed. It is found that the growth conditions have a great effect on the formation energy of intrinsic point defects, and each point defect with its fully ionized state is the most stable for the intrinsic point defects with various charge states. In an oxygen rich environment, the cation vacancies are easy to form shallow acceptors, which is conducive to the strength of the p-type conductivity. While in the metal rich environment, the oxygen vacancies tend to form donors which lead to the n-type conductivity. There exists extra levels in the band gap when point defects are present, resulting in a reduction of the band gap. The net magnetic moment depends highly on the defects. - Highlights: • The intrinsic defects in CoFe{sub 2}O{sub 4} were investigated by first-principles calculation. • The effects of intrinsic defects on the electronic structures and magnetic properties of CoFe{sub 2}O{sub 4} were analyzed.

  15. Electronic structure of point defects in semiconductors

    International Nuclear Information System (INIS)

    Bruneval, Fabien

    2014-01-01

    This 'Habilitation a diriger des Recherches' memoir presents most of my scientific activities during the past 7 years, in the field of electronic structure calculations of defects in solids. Point defects (vacancies, interstitials, impurities) in functional materials are a key parameter to determine if these materials will actually fill the role they have been assigned or not. Indeed, the presence of defects cannot be avoided when the temperature is increased or when the material is subjected to external stresses, such as irradiation in the nuclear reactors and in artificial satellites with solar radiations. However, in many cases, defects are introduced in the materials on purpose to tune the electronic transport, optical or even magnetic properties. This procedure is called the doping of semiconductors, which is the foundation technique for transistors, diodes, or photovoltaic cells. However, doping is not always straightforward and unexpected features may occur, such as doping asymmetry or Fermi level pinning, which can only be explained by complex phenomena involving different types of defects or complexes of defects. In this context, the calculations of electronic structure ab initio is an ideal tool to complement the experimental observations, to gain the understanding of phenomena at the atomic level, and even to predict the properties of defects. The power of the ab initio calculations comes from their ability to describe any system of electrons and nuclei without any specific adjustment. But although there is a strong need for numerical simulations in this field, the ab initio calculations for defects are still under development as of today. The work presented in this memoir summarizes my contributions to methodological developments on this subject. These developments have followed two main tracks. The first topic is the better understanding of the unavoidable finite size effects. Indeed, defects in semiconductors or insulators are generally present in

  16. Intrinsic strength of sodium borosilicate glass fibers by using a two-point bending technique

    International Nuclear Information System (INIS)

    Nishikubo, Y; Yoshida, S; Sugawara, T; Matsuoka, J

    2011-01-01

    Flaws existing on glass surface can be divided into two types, extrinsic and intrinsic. Although the extrinsic flaws are generated during processing and using, the intrinsic flaws are regarded as structural defects which result from thermal fluctuation. It is known that the extrinsic flaws determine glass strength, but effects of the intrinsic flaws on the glass strength are still unclear. Since it is considered that the averaged bond-strength and the intrinsic flaw would affect the intrinsic strength, the intrinsic strength of glass surely depends on the glass composition. In this study, the intrinsic failure strain of the glass fibers with the compositions of 20Na 2 O-40xB 2 O 3 -(80-40x)SiO 2 (mol%, x = 0, 0.5, 1.0, 1.5) were measured by using a two-point bending technique. The failure strength was estimated from the failure strain and Young's modulus of glass. It is elucidated that two-point bending strength of glass fiber decreases with increasing B 2 O 3 content in glass. The effects of the glass composition on the intrinsic strength are discussed in terms of elastic and inelastic deformation behaviors prior to fracture.

  17. Intrinsic defect oriented visible region absorption in zinc oxide films

    Science.gov (United States)

    Rakhesh, V.; Shankar, Balakrishnan

    2018-05-01

    Zinc Oxide films were deposited on the glass substrate using vacuum arc sputtering technology. Films were prepared in oxygen ambience for 10mA and 15 mA deposition current separately. The UV-Visible spectroscopy of the samples showed that both samples possess sharp absorption near 3.5eV which is the characteristic band gap absorption energy of ZnO films. The absorption coefficient were calculated for the samples and the (αℎϑ)2 vs energy plot is drawn. The plot suggested that in addition to the sharp band edge absorption, the sample prepared at 10mA deposition current showed sharp absorption edge near 1.51eV and that at 15 mA showed absorption edge near 1.47eV. This refers to the presence of an intrinsic defect level which is likely to be deep in the band gap.

  18. Point defects in lines in single crystalline phosphorene: directional migration and tunable band gaps.

    Science.gov (United States)

    Li, Xiuling; Ma, Liang; Wang, Dayong; Zeng, Xiao Cheng; Wu, Xiaojun; Yang, Jinlong

    2016-10-20

    Extended line defects in two-dimensional (2D) materials can play an important role in modulating their electronic properties. During the experimental synthesis of 2D materials, line defects are commonly generated at grain boundaries between domains of different orientations. In this work, twelve types of line-defect structures in single crystalline phosphorene are examined by using first-principles calculations. These line defects are typically formed via migration and aggregation of intrinsic point defects, including the Stone-Wales (SW), single or double vacancy (SV or DV) defects. Our calculated results demonstrate that the migration of point defects in phosphorene is anisotropic, for instance, the lowest migration energy barriers are 1.39 (or 0.40) and 2.58 (or 0.49) eV for SW (or SV) defects in zigzag and armchair directions, respectively. The aggregation of point defects into lines is energetically favorable compared with the separated point defects in phosphorene. In particular, the axis of line defects in phosphorene is direction-selective, depending on the composed point defects. The presence of line defects effectively modulates the electronic properties of phosphorene, rendering the defect-containing phosphorene either metallic or semiconducting with a tunable band gap. Of particular interest is the fact that the SV-based line defect can behave as a metallic wire, suggesting a possibility to fabricate a circuit with subnanometer widths in the semiconducting phosphorene for nanoscale electronic application.

  19. Three key points along an intrinsic reaction coordinate

    Indian Academy of Sciences (India)

    Unknown

    Abstract. The concept of the reaction force is presented and discussed in detail. For typical processes with energy barriers, it has a universal form which defines three key points along an intrinsic reaction co- ordinate: the force minimum, zero and maximum. We suggest that the resulting four zones be interpreted as involving ...

  20. Point defects and transport properties in carbides

    International Nuclear Information System (INIS)

    Matzke, Hj.

    1984-01-01

    Carbides of transition metals and of actinides are interesting and technologically important. The transition-metal carbides (or carbonitrides) are extensively being used as hard materials and some of them are of great interest because of the high transition temperature for superconductivity, e.g. 17 K for Nb(C,N). Actinide carbides and carbonitrides, (U,Pu)C and (U,Pu)(C,N) are being considered as promising advanced fuels for liquid metal cooled fast breeder nuclear reactors. Basic interest exists in all these materials because of their high melting points (e.g. 4250 K for TaC) and the unusually broad range of homogeneity of nonstoichiometric compositions (e.g. from UCsub(0.9) to UCsub(1.9) at 2500 K). Interaction of point defects to clusters and short-range ordering have recently been studied with elastic neutron diffraction and diffuse scattering techniques, and calculations of energies of formation and interaction of point defects became available for selected carbides. Diffusion measurements also exist for a number of carbides, in particular for the actinide carbides. The existing knowledge is discussed and summarized with emphasis on informative examples of particular technological relevance. (Auth.)

  1. 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

  2. Effect of saddle-point anisotropy on point-defect drift-diffusion into straight dislocations

    International Nuclear Information System (INIS)

    Skinner, B.C.; Woo, C.H.

    1983-02-01

    Effects on point-defect drift-diffusion in the strain fields of edge or screw dislocations, due to the anisotropy of the point defect in its saddle-point configuration, are investigated. Expressions for sink strength and bias that include the saddle-point shape effect are derived, both in the absence and presence of an externally applied stress. These are found to depend on intrinsic parameters such as the relaxation volume and the saddle-point shape of the point defects, and extrinsic parameters such as temperature and the magnitude and direction of the externally applied stress with respect to the line direction and Burgers vector direction of the dislocation. The theory is applied to fcc copper and bcc iron. It is found that screw dislocations are biased sinks and that the stress-induced bias differential for the edge dislocations depends much more on the line direction than the Burgers vector direction. Comparison with the stress-induced bias differential due to the usual SIPA effect is made. It is found that the present effect causes a bias differential that is more than an order of magnitude larger

  3. Weyl geometry and the nonlinear mechanics of distributed point defects

    KAUST Repository

    Yavari, A.; Goriely, A.

    2012-01-01

    The residual stress field of a nonlinear elastic solid with a spherically symmetric distribution of point defects is obtained explicitly using methods from differential geometry. The material manifold of a solid with distributed point defects

  4. Point defects in GaAs and other semiconductors

    International Nuclear Information System (INIS)

    Ehrhart, P.; Karsten, K.; Pillukat, A.

    1993-01-01

    In order to understand the properties of intrinsic point defects and their interactions at high defect concentrations GaAs wafers were irradiated at 4.5 K with 3 MeV electrons up to a dose of 4 · 10 19 e - /cm 2 . The irradiated samples were investigated by X-ray Diffraction and optical absorption spectroscopy. The defect production increases linearly with irradiation dose and characteristic differences are observed for the two sublattices. The Ga-Frenkel pairs are strongly correlated and are characterized by much larger lattice relaxations (V rel = 2--3 atomic volumes) as compared to the As-Frenkel pairs (V rel ∼1 at. vol.). The dominating annealing stage around 300 K is attributed to the mobility of the Ga interstitial atoms whereas the As-interstitial atoms can recombine with their vacancies only around 500 K. These results are compared to those for InP, ZnSe and Ge. Implications for the understanding of the damage after ion irradiation and implantation are discussed

  5. Ab-initio modelling of thermodynamics and kinetics of point defects in indium oxide

    International Nuclear Information System (INIS)

    Agoston, Peter; Klein, Andreas; Albe, Karsten; Erhart, Paul

    2008-01-01

    The electrical and optical properties of indium oxide films strongly vary with the processing parameters. Especially the oxygen partial pressure and temperature determine properties like electrical conductivity, composition and transparency. Since this material owes its remarkable properties like the intrinsic n-type conductivity to its defect chemistry, it is important to understand both, the equilibrium defect thermodynamics and kinetics of the intrinsic point defects. In this contribution we present a defect model based on DFT total energy calculations using the GGA+U method. Further, the nudged elastic band method is employed in order to obtain a set of migration barriers for each defect species. Due to the complicated crystal structure of indium oxide a Kinetic Monte-Carlo algorithm was implemented, which allows to determine diffusion coefficients. The bulk tracer diffusion constant is predicted as a function of oxygen partial pressure, Fermi level and temperature for the pure material

  6. Multiscale Modeling of Point and Line Defects in Cubic Lattices

    National Research Council Canada - National Science Library

    Chung, P. W; Clayton, J. D

    2007-01-01

    .... This multiscale theory explicitly captures heterogeneity in microscopic atomic motion in crystalline materials, attributed, for example, to the presence of various point and line lattice defects...

  7. Implications of permeation through intrinsic defects in graphene on the design of defect-tolerant membranes for gas separation.

    Science.gov (United States)

    Boutilier, Michael S H; Sun, Chengzhen; O'Hern, Sean C; Au, Harold; Hadjiconstantinou, Nicolas G; Karnik, Rohit

    2014-01-28

    Gas transport through intrinsic defects and tears is a critical yet poorly understood phenomenon in graphene membranes for gas separation. We report that independent stacking of graphene layers on a porous support exponentially decreases flow through defects. On the basis of experimental results, we develop a gas transport model that elucidates the separate contributions of tears and intrinsic defects on gas leakage through these membranes. The model shows that the pore size of the porous support and its permeance critically affect the separation behavior, and reveals the parameter space where gas separation can be achieved regardless of the presence of nonselective defects, even for single-layer membranes. The results provide a framework for understanding gas transport in graphene membranes and guide the design of practical, selectively permeable graphene membranes for gas separation.

  8. Identifying the influence of the intrinsic defects in Gd-doped ZnO thin-films

    KAUST Repository

    Flemban, Tahani H.; Sequeira, M. C.; Zhang, Z.; Venkatesh, S.; Alves, E.; Lorenz, K.; Roqan, Iman S.

    2016-01-01

    Gd-doped ZnO thin films were prepared using pulsed laser deposition at different oxygen pressures and varied Gd concentrations. The effects of oxygen deficiency-related defects on the Gd incorporation, optical and structural properties, were explored by studying the impact of oxygen pressure during deposition and post-growth thermal annealing in vacuum. Rutherford Backscattering Spectrometry revealed that the Gd concentration increases with increasing oxygen pressure for samples grown with the same Gd-doped ZnO target. Unexpectedly, the c-lattice parameter of the samples tends to decrease with increasing Gd concentration, suggesting that Gd-defect complexes play an important role in the structural properties. Using low-temperature photoluminescence(PL), Raman measurements and density functional theory calculations, we identified oxygen vacancies as the dominant intrinsic point defects. PL spectra show a defect band related to oxygen vacancies for samples grown at oxygen deficiency.

  9. Identifying the influence of the intrinsic defects in Gd-doped ZnO thin-films

    KAUST Repository

    Flemban, Tahani H.

    2016-02-08

    Gd-doped ZnO thin films were prepared using pulsed laser deposition at different oxygen pressures and varied Gd concentrations. The effects of oxygen deficiency-related defects on the Gd incorporation, optical and structural properties, were explored by studying the impact of oxygen pressure during deposition and post-growth thermal annealing in vacuum. Rutherford Backscattering Spectrometry revealed that the Gd concentration increases with increasing oxygen pressure for samples grown with the same Gd-doped ZnO target. Unexpectedly, the c-lattice parameter of the samples tends to decrease with increasing Gd concentration, suggesting that Gd-defect complexes play an important role in the structural properties. Using low-temperature photoluminescence(PL), Raman measurements and density functional theory calculations, we identified oxygen vacancies as the dominant intrinsic point defects. PL spectra show a defect band related to oxygen vacancies for samples grown at oxygen deficiency.

  10. Atomistic Simulation of Intrinsic Defects and Trivalent and Tetravalent Ion Doping in Hydroxyapatite

    Directory of Open Access Journals (Sweden)

    Ricardo D. S. Santos

    2014-01-01

    Full Text Available Atomistic simulation techniques have been employed in order to investigate key issues related to intrinsic defects and a variety of dopants from trivalent and tetravalent ions. The most favorable intrinsic defect is determined to be a scheme involving calcium and hydroxyl vacancies. It is found that trivalent ions have an energetic preference for the Ca site, while tetravalent ions can enter P sites. Charge compensation is predicted to occur basically via three schemes. In general, the charge compensation via the formation of calcium vacancies is more favorable. Trivalent dopant ions are more stable than tetravalent dopants.

  11. Intrinsic defects in silicon carbide for spin-based quantum applications

    International Nuclear Information System (INIS)

    Vladimir Dyakonov

    2014-01-01

    We present a set of experiments demonstrating a high potential of atomic-scale defects in SiC for various spin-based applications, including quantum information processing and photonics. In particular, we show that defect spn qubits in SiC can be addressed, manipulated and selectively read out by means of the double radio-optical resonance. The situation reminds the one in the atomic spectroscopy, where the atoms have their individual extremely sharp optical and RF resonance fingerprints. We also generate inverse population in some intrinsic defects, resulting in stimulated microwave emission at RT. This is a crucial step towards implementation of highly-integrable solid-state masers and extraordinarily sensitive microwave detectors. As an application example, we incorporate intrinsic defects in LED structures and show that they can be electrically driven at room temperature. (author)

  12. Ab initio study of point defects in magnesium oxide

    International Nuclear Information System (INIS)

    Gilbert, C. A.; Kenny, S. D.; Smith, R.; Sanville, E.

    2007-01-01

    Energetics of a variety of point defects in MgO have been considered from an ab initio perspective using density functional theory. The considered defects are isolated Schottky and Frenkel defects and interstitial pairs, along with a number of Schottky defects and di-interstitials. Comparisons were made between the density functional theory results and results obtained from empirical potential simulations and these generally showed good agreement. Both methodologies predicted the first nearest neighbor Schottky defects to be the most energetically favorable of the considered Schottky defects and that the first, second, and fifth nearest neighbor di-interstitials were of similar energy and were favored over the other di-interstitial configurations. Relaxed structures of the defects were analyzed, which showed that empirical potential simulations were accurately predicting the displacements of atoms surrounding di-interstitials, but were overestimating O atom displacement for Schottky defects. Transition barriers were computed for the defects using the nudged elastic band method. Vacancies and Schottky defects were found to have relatively high energy barriers, the majority of which were over 2 eV, in agreement with conclusions reached using empirical potentials. The lowest barriers for di-interstitial transitions were found to be for migration into a first nearest neighbor configuration. Charges were calculated using a Bader analysis and this found negligible charge transfer during the defect transitions and only small changes in the charges on atoms surrounding defects, indicating why fixed charge models work as well as they do

  13. Do points, levels and leaderboards harm intrinsic motivation? An empirical analysis of common gamification elements

    DEFF Research Database (Denmark)

    Mekler, Elisa D.; Brühlmann, Florian; Opwis, Klaus

    2013-01-01

    It is heavily debated within the gamification community whether specific game elements may actually undermine users' intrinsic motivation. This online experiment examined the effects of three commonly employed game design elements - points, leaderboard, levels - on users' performance, intrinsic...

  14. Creation of point defects in superconductors. A short review

    International Nuclear Information System (INIS)

    Quere, Yves; Rullier-Albenque, Florence.

    1981-11-01

    Many experiments have been published concerning the radiation damage in superconductors, but relatively few about the mechanisms of defect creation. A short review is presented of what is known on point defect creation in superconductors either by cold-work or by irradiation

  15. Insight into point defects and impurities in titanium from first principles

    Science.gov (United States)

    Nayak, Sanjeev K.; Hung, Cain J.; Sharma, Vinit; Alpay, S. Pamir; Dongare, Avinash M.; Brindley, William J.; Hebert, Rainer J.

    2018-03-01

    Titanium alloys find extensive use in the aerospace and biomedical industries due to a unique combination of strength, density, and corrosion resistance. Decades of mostly experimental research has led to a large body of knowledge of the processing-microstructure-properties linkages. But much of the existing understanding of point defects that play a significant role in the mechanical properties of titanium is based on semi-empirical rules. In this work, we present the results of a detailed self-consistent first-principles study that was developed to determine formation energies of intrinsic point defects including vacancies, self-interstitials, and extrinsic point defects, such as, interstitial and substitutional impurities/dopants. We find that most elements, regardless of size, prefer substitutional positions, but highly electronegative elements, such as C, N, O, F, S, and Cl, some of which are common impurities in Ti, occupy interstitial positions.

  16. A computational framework for automation of point defect calculations

    International Nuclear Information System (INIS)

    Goyal, Anuj; Gorai, Prashun; Peng, Haowei

    2017-01-01

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

  17. First principles studies of extrinsic and intrinsic defects in boron nitride nanotubes

    CSIR Research Space (South Africa)

    Mashapa, MG

    2012-10-01

    Full Text Available -1 Journal of Nanoscience and Nanotechnology 2012/ Vol. 12, 7807?7814 First Principles Studies of Extrinsic and Intrinsic Defects in Boron Nitride Nanotubes M. G. Mashapa 1, 2, ?, N. Chetty1, and S. Sinha Ray2, 3 1Physics Department, University...

  18. 3D imaging of intrinsic crystalline defects in zinc oxide by spectrally resolved two-photon fluorescence microscopy

    Science.gov (United States)

    Al-Tabich, A.; Inami, W.; Kawata, Y.; Jablonski, R.; Worasawat, S.; Mimura, H.

    2017-05-01

    We present a method for three-dimensional intrinsic defect imaging in zinc oxide (ZnO) by spectrally resolved two-photon fluorescence microscopy, based on the previously presented method of observing a photoluminescence distribution in wide-gap semiconductor crystals [Noor et al., Appl. Phys. Lett. 92(16), 161106 (2008)]. A tightly focused light beam radiated by a titanium-sapphire laser is used to obtain a two-photon excitation of selected area of the ZnO sample. Photoluminescence intensity of a specific spectral range is then selected by optical band pass filters and measured by a photomultiplier tube. Reconstruction of the specimen image is done by scanning the volume of interest by a piezoelectric positioning stage and measuring the spectrally resolved photoluminescence intensity at each point. The method has been proved to be effective at locating intrinsic defects of the ZnO crystalline structure in the volume of the crystal. The method was compared with other defect imaging and 3D imaging techniques like scanning tunneling microscopy and confocal microscopy. In both cases, our method shows superior penetration abilities and, as the only method, allows location of the defects of the chosen type in 3D. In this paper, we present the results of oxygen vacancies and zinc antisites imaging in ZnO nanorods.

  19. Young's modulus of defective graphene sheet from intrinsic thermal vibrations

    International Nuclear Information System (INIS)

    Thomas, Siby; Mrudul, M S; Ajith, K M; Valsakumar, M C

    2016-01-01

    Classical molecular dynamics simulations have been performed to establish a relation between thermally excited ripples and Young's modulus of defective graphene sheet within a range of temperatures. The presence of the out-of-plane intrinsic ripples stabilizes the graphene membranes and the mechanical stability is analyzed by means of thermal mean square vibration amplitude in the long wavelength regime. We observed that the presence of vacancy and Stone-Wales (SW) defects reduces the Young's modulus of graphene sheets. Graphene sheet with vacancy defects possess superior Young's modulus to that of a sheet with Stone-Wales defects. The obtained room temperature Young's modulus of pristine and defective graphene sheet is ∼ 1 TPa, which is comparable to the results of earlier experimental and atomistic simulation studies. (paper)

  20. Oxidation behavior of graphene-coated copper at intrinsic graphene defects of different origins.

    Science.gov (United States)

    Kwak, Jinsung; Jo, Yongsu; Park, Soon-Dong; Kim, Na Yeon; Kim, Se-Yang; Shin, Hyung-Joon; Lee, Zonghoon; Kim, Sung Youb; Kwon, Soon-Yong

    2017-11-16

    The development of ultrathin barrier films is vital to the advanced semiconductor industry. Graphene appears to hold promise as a protective coating; however, the polycrystalline and defective nature of engineered graphene hinders its practical applications. Here, we investigate the oxidation behavior of graphene-coated Cu foils at intrinsic graphene defects of different origins. Macro-scale information regarding the spatial distribution and oxidation resistance of various graphene defects is readily obtained using optical and electron microscopies after the hot-plate annealing. The controlled oxidation experiments reveal that the degree of structural deficiency is strongly dependent on the origins of the structural defects, the crystallographic orientations of the underlying Cu grains, the growth conditions of graphene, and the kinetics of the graphene growth. The obtained experimental and theoretical results show that oxygen radicals, decomposed from water molecules in ambient air, are effectively inverted at Stone-Wales defects into the graphene/Cu interface with the assistance of facilitators.

  1. Intrinsic electronic defects and multiple-atom processes in the oxidic semiconductor Ga2O3

    Science.gov (United States)

    Schmeißer, Dieter; Henkel, Karsten

    2018-04-01

    We report on the electronic structure of gallium oxide (Ga2O3) single crystals as studied by resonant photoelectron spectroscopy (resPES). We identify intrinsic electronic defects that are formed by mixed-atomic valence states. We differentiate three coexisting defect states that differ in their electronic correlation energy and their spatial localization lengths. Their relative abundance is described by a fractional ionicity with covalent and ionic bonding contributions. For Ga2O3, our analyses of the resPES data enable us to derive two main aspects: first, experimental access is given to determine the ionicity based on the original concepts of Pauling and Phillips. Second, we report on multi-atomic energy loss processes in the Ga2p core level and X-ray absorption data. The two experimental findings can be explained consistently in the same context of mixed-atomic valence states and intrinsic electronic defects.

  2. Intrinsic and extrinsic contributors to defective CD8+ T cell responses with aging.

    Science.gov (United States)

    Jergović, Mladen; Smithey, Megan J; Nikolich-Žugich, Janko

    2018-05-01

    Aging has a profound effect on the immune system, and both innate and adaptive arms of the immune system show functional decline with age. In response to infection with intracellular microorganisms, old animals mobilize decreased numbers of antigen-specific CD8+ T cells with reduced production of effector molecules and impaired cytolytic activity. However, the CD8+ T cell-intrinsic contribution to, and molecular mechanisms behind, these defects remain unclear. In this review we will discuss the mechanistic contributions of age related changes in the CD8+ T cell pool and the relative roles of intrinsic functional defects in aged CD8+ T cells vs. defects in the aged environment initiating the CD8+ T cell response. Copyright © 2018 Elsevier Inc. All rights reserved.

  3. Point defect weakened thermal contraction in monolayer graphene.

    Science.gov (United States)

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

    2014-08-14

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

  4. Cellular structure formed by ion-implantation-induced point defect

    International Nuclear Information System (INIS)

    Nitta, N.; Taniwaki, M.; Hayashi, Y.; Yoshiie, T.

    2006-01-01

    The authors have found that a cellular defect structure is formed on the surface of Sn + ion implanted GaSb at a low temperature and proposed its formation mechanism based on the movement of the induced point defects. This research was carried out in order to examine the validity of the mechanism by clarifying the effect of the mobility of the point defects on the defect formation. The defect structure on the GaSb surfaces implanted at cryogenic temperature and room temperature was investigated by scanning electron microscopy (SEM) and cross-sectional transmission electron microscopy (TEM) observation. In the sample implanted at room temperature, the sponge-like structure (a pileup of voids) was formed and the cellular structure, as observed at a low temperature, did not develop. This behavior was explained by the high mobility of the vacancies during implantation at room temperature, and the proposed idea that the defect formation process is dominated by the induced point defects was confirmed

  5. Hardening in AlN induced by point defects

    International Nuclear Information System (INIS)

    Suematsu, H.; Mitchell, T.E.; Iseki, T.; Yano, T.

    1991-01-01

    Pressureless-sintered AIN was neutron irradiated and the hardness change was examined by Vickers indentation. The hardness was increased by irradiation. When the samples were annealed at high temperature, the hardness gradually decreased. Length was also found to increase and to change in the same way as the hardness. A considerable density of dislocation loops still remained, even after the hardness completely recovered to the value of the unirradiated sample. Thus, it is concluded that the hardening in AIN is caused by isolated point defects and small clusters of point defects, rather than by dislocation loops. Hardness was found to increase in proportion to the length change. If the length change is assumed to be proportional to the point defect density, then the curve could be fitted qualitatively to that predicted by models of solution hardening in metals. Furthermore, the curves for three samples irradiated at different temperatures and fluences are identical. There should be different kinds of defect clusters in samples irradiated at different conditions, e.g., the fraction of single point defects is the highest in the sample irradiated at the lowest temperature. Thus, hardening is insensitive to the kind of defects remaining in the sample and is influenced only by those which contribute to length change

  6. Elastic dipoles of point defects from atomistic simulations

    Science.gov (United States)

    Varvenne, Céline; Clouet, Emmanuel

    2017-12-01

    The interaction of point defects with an external stress field or with other structural defects is usually well described within continuum elasticity by the elastic dipole approximation. Extraction of the elastic dipoles from atomistic simulations is therefore a fundamental step to connect an atomistic description of the defect with continuum models. This can be done either by a fitting of the point-defect displacement field, by a summation of the Kanzaki forces, or by a linking equation to the residual stress. We perform here a detailed comparison of these different available methods to extract elastic dipoles, and show that they all lead to the same values when the supercell of the atomistic simulations is large enough and when the anharmonic region around the point defect is correctly handled. But, for small simulation cells compatible with ab initio calculations, only the definition through the residual stress appears tractable. The approach is illustrated by considering various point defects (vacancy, self-interstitial, and hydrogen solute atom) in zirconium, using both empirical potentials and ab initio calculations.

  7. More than a bystander: the contributions of intrinsic skeletal muscle defects in motor neuron diseases.

    Science.gov (United States)

    Boyer, Justin G; Ferrier, Andrew; Kothary, Rashmi

    2013-12-18

    Spinal muscular atrophy (SMA), amyotrophic lateral sclerosis (ALS), and spinal-bulbar muscular atrophy (SBMA) are devastating diseases characterized by the degeneration of motor neurons. Although the molecular causes underlying these diseases differ, recent findings have highlighted the contribution of intrinsic skeletal muscle defects in motor neuron diseases. The use of cell culture and animal models has led to the important finding that muscle defects occur prior to and independently of motor neuron degeneration in motor neuron diseases. In SMA for instance, the muscle specific requirements of the SMA disease-causing gene have been demonstrated by a series of genetic rescue experiments in SMA models. Conditional ALS mouse models expressing a muscle specific mutant SOD1 gene develop atrophy and muscle degeneration in the absence of motor neuron pathology. Treating SBMA mice by over-expressing IGF-1 in a skeletal muscle-specific manner attenuates disease severity and improves motor neuron pathology. In the present review, we provide an in depth description of muscle intrinsic defects, and discuss how they impact muscle function in these diseases. Furthermore, we discuss muscle-specific therapeutic strategies used to treat animal models of SMA, ALS, and SBMA. The study of intrinsic skeletal muscle defects is crucial for the understanding of the pathophysiology of these diseases and will open new therapeutic options for the treatment of motor neuron diseases.

  8. Point defect balance in epitaxial GaSb

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  9. 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.

  10. Intrinsic defects and spectral characteristics of SrZrO3 perovskite

    Science.gov (United States)

    Li, Zhenzhang; Duan, He; Jin, Yahong; Zhang, Shaoan; Lv, Yang; Xu, Qinfang; Hu, Yihua

    2018-04-01

    First-principles calculations and experiment analysis were performed to study the internal relation between seven types of intrinsic defects and the persistent luminescence in SrZrO3 host material. The calculation shows that rich zirconium defects have the low energy cost and thus are easy to form. Zr vacancies are too high energy to play any role in defect which is related luminescence phenomenon of SrZrO3 phosphor. However, oxygen vacancies stand out as a likely candidate, because it can yield two carrier reservoirs: a fully-occupied singlet electron's reservoir which lies above the valence band maximum, and an empty triply degenerate hole's reservoir which is just below the conduction band minimum. Sr vacancies are not directly relevant to the persistent luminescence due to its too shallow electron trap level. The characteristics of these defects are fully explained by the equilibrium properties of SrZrO3. An experimental study of the thermoluminescence glow for these defects is conducted and the calculation is consistent with the experimental results. A mechanism of the persistent luminescence for SrZrO3:Pr3+, Eu3+ is explained according to oxygen vacancies trap center. Findings of this study may serve as theoretical references for controlling intrinsic traps by more refined experiments.

  11. Point defects and defect clusters examined on the basis of some fundamental experiments

    International Nuclear Information System (INIS)

    Zuppiroli, L.

    1975-01-01

    On progressing from the centre of the defect to the surface the theoretical approach to a point defect passes from electronic theories to elastic theory. Experiments by which the point defect can be observed fall into two categories. Those which detect long-range effects: measurement of dimensional variations in the sample; measurement of the mean crystal parameter variation; elastic X-ray scattering near the nodes of the reciprocal lattice (Huang scattering). Those which detect more local effects: low-temperature resistivity measurement; positron capture and annihilation; local scattering far from the reciprocal lattice nodes. Experiments involving both short and long-range effects can always be found. This is the case for example with the dechanneling of α particles by defects. Certain of the experimental methods quoted above apply also to the study of point defect clusters. These methods are illustrated by some of their most striking results which over the last twenty years have refined our knowledge of point defects and defect clusters: length and crystal parameter measurements; diffuse X-ray scattering; low-temperature resistivity measurements; ion emission microscopy; electron microscopy; elastoresistivity [fr

  12. Extrinsic- and intrinsic-defect creation in amorphous SiO2

    International Nuclear Information System (INIS)

    Devine, R.A.B.; Francou, J.

    1990-01-01

    We have studied the creation efficiency of various intrinsic and extrinsic defects in high-[OH] amorphous silica subjected to the ultraviolet emission from an O 2 plasma or 60 Co γ-ray radiation. Both oxygen-vacancy- and nitrogen-related defects are observed following γ-ray irradiation or ultraviolet exposure. The wavelength range responsible for defect creation is estimated to be 200 approx-lt λ approx-lt 300 nm (4 approx-lt E photon approx-lt 5.9 eV). The ultraviolet power output of the plasma estimated by comparing defect yields with those from a Hg lamp (λ=185 and 254 nm) suggests 200 approx-lt P approx-lt 900 mW cm -2 for a plasma power density ∼300 mW cm -3 . Nonbridging oxygen-hole centers and hydrogen-related defect centers as well as methyl radical (CH 3 . ) defects are observed after γ-ray irradiation but not after ultraviolet exposure. The efficiency of creation of the various defects is material dependent

  13. Point defect engineering strategies to retard phosphorous diffusion in germanium

    KAUST Repository

    Tahini, H. A.; Chroneos, Alexander I.; Grimes, Robin W.; Schwingenschlö gl, Udo; Bracht, Hartmut A.

    2013-01-01

    The diffusion of phosphorous in germanium is very fast, requiring point defect engineering strategies to retard it in support of technological application. Density functional theory corroborated with hybrid density functional calculations are used to investigate the influence of the isovalent codopants tin and hafnium in the migration of phosphorous via the vacancy-mediated diffusion process. The migration energy barriers for phosphorous are increased significantly in the presence of oversized isovalent codopants. Therefore, it is proposed that tin and in particular hafnium codoping are efficient point defect engineering strategies to retard phosphorous migration. © the Owner Societies 2013.

  14. 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.

  15. Thermodynamic, electronic, and magnetic properties of intrinsic vacancy defects in antiperovskite Ca3SnO

    Science.gov (United States)

    Batool, Javaria; Alay-e-Abbas, Syed Muhammad; Amin, Nasir

    2018-04-01

    The density functional theory based total energy calculations are performed to examine the effect of charge neutral and fully charged intrinsic vacancy defects on the thermodynamic, electronic, and magnetic properties of Ca3SnO antiperovskite. The chemical stability of Ca3SnO is evaluated with respect to binary compounds CaO, CaSn, and Ca2Sn, and the limits of atomic chemical potentials of Ca, Sn, and O atoms for stable synthesis of Ca3SnO are determined within the generalized gradient approximation parametrization scheme. The electronic properties of the pristine and the non-stoichiometric forms of this compound have been explored and the influence of isolated intrinsic vacancy defects (Ca, Sn, and O) on the structural, bonding, and electronic properties of non-stoichiometric Ca3SnO are analyzed. We also predict the possibility of achieving stable ferromagnetism in non-stoichiometric Ca3SnO by means of charge neutral tin vacancies. From the calculated total energies and the valid ranges of atomic chemical potentials, the formation energetics of intrinsic vacancy defects in Ca3SnO are evaluated for various growth conditions. Our results indicate that the fully charged calcium vacancies are thermodynamically stable under the permissible Sn-rich condition of stable synthesis of Ca3SnO, while tin and oxygen vacancies are found to be stable under the extreme Ca-rich condition.

  16. Investigation of intrinsic defect magnetic properties in wurtzite ZnO materials

    Science.gov (United States)

    Fedorov, A. S.; Visotin, M. A.; Kholtobina, A. S.; Kuzubov, A. A.; Mikhaleva, N. S.; Hsu, Hua Shu

    2017-10-01

    Theoretical and experimental investigations of the ferromagnetism induced by intrinsic defects inside wurtzite zinc oxide structures are performed using magnetic field-dependent circular dichroism (MCD-H), direct magnetization measurement (M-H) by superconducting quantum interference device (SQUID) as well as by generalized gradient density functional theory (GGA-DFT). To investigate localized magnetic moments of bulk material intrinsic defects - vacancies, interstitial atoms and Frenkel defects, various-size periodic supercells are calculated. It is shown that oxygen interstitial atoms (Oi) or zinc vacancies (Znv) generate magnetic moments of 1,98 и 1,26 μB respectively, however, the magnitudes are significantly reduced when the distance between defects increases. At the same time, the magnetic moments of oxygen Frenkel defects are large ( 1.5-1.8 μB) and do not depend on the distance between the defects. It is shown that the origin of the induced ferromagnetism in bulk ZnO is the extra spin density on the oxygen atoms nearest to the defect. Also dependence of the magnetization of ZnO (10 1 ̅ 0) and (0001) thin films on the positions of Oi and Znv in subsurface layers were investigated and it is shown that the magnetic moments of both defects are significantly different from the values inside bulk material. In order to check theoretical results regarding the defect induced ferromagnetism in ZnO, two thin films doped by carbon (C) and having Zn interstitials and oxygen vacancies were prepared and annealed in vacuum and air, respectively. According to the MCD-H and M-H measurements, the film, which was annealed in air, exhibits a ferromagnetic behavior, while the other does not. One can assume annealing of ZnO in vacuum should create oxygen vacancies or Zn interstitial atoms. At that annealing of the second C:ZnO film in air leads to essential magnetization, probably by annihilation of oxygen vacancies, formation of interstitial oxygen atoms or zinc vacancies

  17. Weyl geometry and the nonlinear mechanics of distributed point defects

    KAUST Repository

    Yavari, A.

    2012-09-05

    The residual stress field of a nonlinear elastic solid with a spherically symmetric distribution of point defects is obtained explicitly using methods from differential geometry. The material manifold of a solid with distributed point defects-where the body is stress-free-is a flat Weyl manifold, i.e. a manifold with an affine connection that has non-metricity with vanishing traceless part, but both its torsion and curvature tensors vanish. Given a spherically symmetric point defect distribution, we construct its Weyl material manifold using the method of Cartan\\'s moving frames. Having the material manifold, the anelasticity problem is transformed to a nonlinear elasticity problem and reduces the problem of computing the residual stresses to finding an embedding into the Euclidean ambient space. In the case of incompressible neo-Hookean solids, we calculate explicitly this residual stress field. We consider the example of a finite ball and a point defect distribution uniform in a smaller ball and vanishing elsewhere. We show that the residual stress field inside the smaller ball is uniform and hydrostatic. We also prove a nonlinear analogue of Eshelby\\'s celebrated inclusion problem for a spherical inclusion in an isotropic incompressible nonlinear solid. © 2012 The Royal Society.

  18. Loop Growth and Point-Defect Profiles during HVEM Irradiation

    DEFF Research Database (Denmark)

    Leffers, Torben; Singh, Bachu Narain

    1979-01-01

    The point-defect profile in a thin foil is included in the model for the growth of dislocation loops during HVEM irradiation suggested by Kiritani, Yoshida, Takata, and Maehara, and the possible effect of divacancies is discussed. It is found that there is a fairly wide transition range between...

  19. Defect production due to quenching through a multicritical point

    International Nuclear Information System (INIS)

    Divakaran, Uma; Mukherjee, Victor; Dutta, Amit; Sen, Diptiman

    2009-01-01

    We study the generation of defects when a quantum spin system is quenched through a multicritical point by changing a parameter of the Hamiltonian as t/τ, where τ is the characteristic timescale of quenching. We argue that when a quantum system is quenched across a multicritical point, the density of defects (n) in the final state is not necessarily given by the Kibble–Zurek scaling form n∼1/τ dν/(zν+1) , where d is the spatial dimension, and ν and z are respectively the correlation length and dynamical exponent associated with the quantum critical point. We propose a generalized scaling form of the defect density given by n∼1/τ d/(2z 2 ) , where the exponent z 2 determines the behavior of the off-diagonal term of the 2 × 2 Landau–Zener matrix at the multicritical point. This scaling is valid not only at a multicritical point but also at an ordinary critical point

  20. Study of point defect mobilities in zirconium during electron irradiation in a HVEM

    International Nuclear Information System (INIS)

    Griffiths, M.

    1993-01-01

    A high voltage electron microscope (HVEM) was used to investigate the nature of intrinsic point defects in α-Zr by direct observation of dislocation climb and cavity growth or shrinkage. The material used was Marz-grade Zr that had been pre-irradiated with neutrons at about 740 K in the Dounreay Fast Reactor. Dislocation loops of vacancy character that had been produced during the neutron irradiation were studied by further irradiation with electrons in the HVEM. Growth of the loops was observed at temperatures as low as 230 K, indicating that, under the conditions of the experiment, some vacancy-type defects were mobile in the temperature regime 230 K-300 K. The nature of these defects is unknown. One possibility is that these defects are not intrinsic in nature, but may be vacancy-Fe complexes. In addition to the climb of dislocation loops, c-component network dislocations and cavities were also studied. Basal plane climb of the network dislocations was observed at 573 K, but was not readily apparent at 320 K. This suggests that preferred climb planes (and possibly loop habit planes) are sensitive to temperature. Cavities that were already in the foil after neutron irradiation or were induced by electron irradiation grew along the c-axis and shrank along a-directions during electron irradiation. This radiation-induced shape change of the cavities strongly suggests the existence of a diffusional anisotropy difference between interstitials and vacancies in α-Zr. (Author) 14 figs., 22 refs

  1. Recombination via point defects and their complexes in solar silicon

    Energy Technology Data Exchange (ETDEWEB)

    Peaker, A.R.; Markevich, V.P.; Hamilton, B. [Photon Science Institute, University of Manchester, Manchester M13 9PL (United Kingdom); Parada, G.; Dudas, A.; Pap, A. [Semilab, 2 Prielle Kornelia Str, 1117 Budapest (Hungary); Don, E. [Semimetrics, PO Box 36, Kings Langley, Herts WD4 9WB (United Kingdom); Lim, B.; Schmidt, J. [Institute for Solar Energy Research (ISFH) Hamlen, 31860 Emmerthal (Germany); Yu, L.; Yoon, Y.; Rozgonyi, G. [Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695-7907 (United States)

    2012-10-15

    Electronic grade Czochralski and float zone silicon in the as grown state have a very low concentration of recombination generation centers (typically <10{sup 10} cm{sup -3}). Consequently, in integrated circuit technologies using such material, electrically active inadvertent impurities and structural defects are rarely detectable. The quest for cheap photovoltaic cells has led to the use of less pure silicon, multi-crystalline material, and low cost processing for solar applications. Cells made in this way have significant extrinsic recombination mechanisms. In this paper we review recombination involving defects and impurities in single crystal and in multi-crystalline solar silicon. Our main techniques for this work are recombination lifetime mapping measurements using microwave detected photoconductivity decay and variants of deep level transient spectroscopy (DLTS). In particular, we use Laplace DLTS to distinguish between isolated point defects, small precipitate complexes and decorated extended defects. We compare the behavior of some common metallic contaminants in solar silicon in relation to their effect on carrier lifetime and cell efficiency. Finally, we consider the role of hydrogen passivation in relation to transition metal contaminants, grain boundaries and dislocations. We conclude that recombination via point defects can be significant but in most multi-crystalline material the dominant recombination path is via decorated dislocation clusters within grains with little contribution to the overall recombination from grain boundaries. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Photoluminescence as a tool for characterizing point defects in semiconductors

    Science.gov (United States)

    Reshchikov, Michael

    2012-02-01

    Photoluminescence is one of the most powerful tools used to study optically-active point defects in semiconductors, especially in wide-bandgap materials. Gallium nitride (GaN) and zinc oxide (ZnO) have attracted considerable attention in the last two decades due to their prospects in optoelectronics applications, including blue and ultraviolet light-emitting devices. However, in spite of many years of extensive studies and a great number of publications on photoluminescence from GaN and ZnO, only a few defect-related luminescence bands are reliably identified. Among them are the Zn-related blue band in GaN, Cu-related green band and Li-related orange band in ZnO. Numerous suggestions for the identification of other luminescence bands, such as the yellow band in GaN, or green and yellow bands in ZnO, do not stand up under scrutiny. In these conditions, it is important to classify the defect-related luminescence bands and find their unique characteristics. In this presentation, we will review the origin of the major luminescence bands in GaN and ZnO. Through simulations of the temperature and excitation intensity dependences of photoluminescence and by employing phenomenological models we are able to obtain important characteristics of point defects such as carrier capture cross-sections for defects, concentrations of defects, and their charge states. These models are also used to find the absolute internal quantum efficiency of photoluminescence and obtain information about nonradiative defects. Results from photoluminescence measurements will be compared with results of the first-principle calculations, as well as with the experimental data obtained by other techniques such as positron annihilation spectroscopy, deep-level transient spectroscopy, and secondary ion mass spectrometry.

  3. Defect production in nonlinear quench across a quantum critical point.

    Science.gov (United States)

    Sen, Diptiman; Sengupta, K; Mondal, Shreyoshi

    2008-07-04

    We show that the defect density n, for a slow nonlinear power-law quench with a rate tau(-1) and an exponent alpha>0, which takes the system through a critical point characterized by correlation length and dynamical critical exponents nu and z, scales as n approximately tau(-alphanud/(alphaznu+1)) [n approximately (alphag((alpha-1)/alpha)/tau)(nud/(znu+1))] if the quench takes the system across the critical point at time t=0 [t=t(0) not = 0], where g is a nonuniversal constant and d is the system dimension. These scaling laws constitute the first theoretical results for defect production in nonlinear quenches across quantum critical points and reproduce their well-known counterpart for a linear quench (alpha=1) as a special case. We supplement our results with numerical studies of well-known models and suggest experiments to test our theory.

  4. 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.

  5. 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.

  6. Point defects in cubic boron nitride after neutron irradiation

    International Nuclear Information System (INIS)

    Atobe, Kozo; Honda, Makoto; Ide, Munetoshi; Yamaji, Hiromichi; Matsukawa, Tokuo; Fukuoka, Noboru; Okada, Moritami; Nakagawa, Masuo.

    1993-01-01

    The production of point defects induced by reactor neutrons and the thermal behavior of defects in sintered cubic boron nitride are investigated using the optical absorption and electron spin resonance (ESR) methods. A strong structureless absorption over the visible region was observed after fast neutron irradiation to a dose of 5.3 x 10 16 n/cm 2 (E > 0.1 MeV) at 25 K. This specimen also shows an ESR signal with g-value 2.006 ± 0.001, which can be tentatively identified as an electron trapped in a nitrogen vacancy. On examination of the thermal decay of the signal, the activation energy for recovery of the defects was determined to be about 1.79 eV. (author)

  7. Effect of interaction between irradiation-induced defects and intrinsic defects in the pinning improvement of neutron irradiated YBaCuO sample

    International Nuclear Information System (INIS)

    Topal, Ugur; Sozeri, Huseyin; Yavuz, Hasbi

    2004-01-01

    Interaction between the intrinsic (native) defects and the irradiation-induced defects created by neutron irradiation was examined for the YBCO sample. For this purpose, non-superconducting Y-211 phase was included to the Y-123 samples at different contents as a source of large pinning center. The critical current density enhancement with the irradiation for these samples were analysed and then the role of defects on pinning improvement was discussed

  8. Effect of interaction between irradiation-induced defects and intrinsic defects in the pinning improvement of neutron irradiated YBaCuO sample

    Energy Technology Data Exchange (ETDEWEB)

    Topal, Ugur; Sozeri, Huseyin; Yavuz, Hasbi

    2004-08-01

    Interaction between the intrinsic (native) defects and the irradiation-induced defects created by neutron irradiation was examined for the YBCO sample. For this purpose, non-superconducting Y-211 phase was included to the Y-123 samples at different contents as a source of large pinning center. The critical current density enhancement with the irradiation for these samples were analysed and then the role of defects on pinning improvement was discussed.

  9. Fatigue crack initiation – The role of point defects

    Czech Academy of Sciences Publication Activity Database

    Polák, Jaroslav; Man, Jiří

    2014-01-01

    Roč. 65, AUG (2014), s. 18-27 ISSN 0142-1123 R&D Projects: GA ČR(CZ) GAP108/10/2371; GA ČR(CZ) GA13-23652S Institutional support: RVO:68081723 Keywords : Fatigue crack initiation * Point defects * Persistent slip band * Intrusion * Extrusion Subject RIV: JL - Materials Fatigue, Friction Mechanics Impact factor: 2.275, year: 2014

  10. Combining DFT, Cluster Expansions, and KMC to Model Point Defects in Alloys

    Science.gov (United States)

    Modine, N. A.; Wright, A. F.; Lee, S. R.; Foiles, S. M.; Battaile, C. C.; Thomas, J. C.; van der Ven, A.

    In an alloy, defect energies are sensitive to the occupations of nearby atomic sites, which leads to a distribution of defect properties. When radiation-induced defects diffuse from their initially non-equilibrium locations, this distribution becomes time-dependent. The defects can become trapped in energetically favorable regions of the alloy leading to a diffusion rate that slows dramatically with time. Density Functional Theory (DFT) allows the accurate determination of ground state and transition state energies for a defect in a particular alloy environment but requires thousands of processing hours for each such calculation. Kinetic Monte-Carlo (KMC) can be used to model defect diffusion and the changing distribution of defect properties but requires energy evaluations for millions of local environments. We have used the Cluster Expansion (CE) formalism to ``glue'' together these seemingly incompatible methods. The occupation of each alloy site is represented by an Ising-like variable, and products of these variables are used to expand quantities of interest. Once a CE is fit to a training set of DFT energies, it allows very rapid evaluation of the energy for an arbitrary configuration, while maintaining the accuracy of the underlying DFT calculations. These energy evaluations are then used to drive our KMC simulations. We will demonstrate the application of our DFT/MC/KMC approach to model thermal and carrier-induced diffusion of intrinsic point defects in III-V alloys. 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.

  11. Zirconium - ab initio modelling of point defects diffusion

    International Nuclear Information System (INIS)

    Gasca, Petrica

    2010-01-01

    Zirconium is the main element of the cladding found in pressurized water reactors, under an alloy form. Under irradiation, the cladding elongate significantly, phenomena attributed to the vacancy dislocation loops growth in the basal planes of the hexagonal compact structure. The understanding of the atomic scale mechanisms originating this process motivated this work. Using the ab initio atomic modeling technique we studied the structure and mobility of point defects in Zirconium. This led us to find four interstitial point defects with formation energies in an interval of 0.11 eV. The migration paths study allowed the discovery of activation energies, used as entry parameters for a kinetic Monte Carlo code. This code was developed for calculating the diffusion coefficient of the interstitial point defect. Our results suggest a migration parallel to the basal plane twice as fast as one parallel to the c direction, with an activation energy of 0.08 eV, independent of the direction. The vacancy diffusion coefficient, estimated with a two-jump model, is also anisotropic, with a faster process in the basal planes than perpendicular to them. Hydrogen influence on the vacancy dislocation loops nucleation was also studied, due to recent experimental observations of cladding growth acceleration in the presence of this element [fr

  12. Intrinsic and extrinsic defects in a family of coal-derived graphene quantum dots

    Science.gov (United States)

    Singamaneni, Srinivasa Rao; van Tol, Johan; Ye, Ruquan; Tour, James M.

    2015-11-01

    In this letter, we report on the high frequency (239.2 and 336 GHz) electron spin resonance (ESR) studies performed on graphene quantum dots (GQDs), prepared through a wet chemistry route from three types of coal: (a) bituminous, (b) anthracite, and (c) coke; and from non-coal derived GQDs. The microwave frequency-, power-, and temperature-dependent ESR spectra coupled with computer-aided simulations reveal four distinct magnetic defect centers. In bituminous- and anthracite-derived GQDs, we have identified two of them as intrinsic carbon-centered magnetic defect centers (a broad signal of peak to peak width = 697 (10-4 T), g = 2.0023; and a narrow signal of peak to peak width = 60 (10-4 T), g = 2.003). The third defect center is Mn2+ (6S5/2, 3d5) (signal width = 61 (10-4 T), g = 2.0023, Aiso = 93(10-4 T)), and the fourth defect is identified as Cu2+ (2D5/2, 3d9) (g⊥ = 2.048 and g‖ = 2.279), previously undetected. Coke-derived and non-coal derived GQDs show Mn2+ and two-carbon related signals, and no Cu2+ signal. The extrinsic impurities most likely originate from the starting coal. Furthermore, Raman, photoluminescence, and ESR measurements detected no noticeable changes in the properties of the bituminous GQDs after one year. This study highlights the importance of employing high frequency ESR spectroscopy in identifying the (magnetic) defects, which are roadblocks for spin relaxation times of graphene-based materials. These defects would not have been possible to probe by other spin transport measurements.

  13. Point Defect Properties of Cd(Zn)Te and TlBr for Room-Temperature Gamma Radiation Detectors

    Science.gov (United States)

    Lordi, Vincenzo

    2013-03-01

    The effects of various crystal defects in CdTe, Cd1-xZnxTe (CZT), and TlBr are critical for their performance as room-temperature gamma radiation detectors. We use predictive first principles theoretical methods to provide fundamental, atomic scale understanding of the defect properties of these materials to enable design of optimal growth and processing conditions, such as doping, annealing, and stoichiometry. Several recent cases will be reviewed, including (i) accurate calculations of the thermodynamic and electronic properties of native point defects and point defect complexes in CdTe and CZT; (ii) the effects of Zn alloying on the native point defect properties of CZT; (iii) point defect diffusion and binding related to Te clustering in Cd(Zn)Te; (iv) the profound effect of native point defects--principally vacancies--on the intrinsic material properties of TlBr, particularly electronic and ionic conductivity; (v) tailored doping of TlBr to independently control the electronic and ionic conductivity; and (vi) the effects of metal impurities on the electronic properties and device performance of TlBr detectors. Prepared by LLNL under Contract DE-AC52-07NA27344 with support from the National Nuclear Security Administration Office of Nonproliferation and Verification Research and Development NA-22.

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

    Energy Technology Data Exchange (ETDEWEB)

    Sopori, B.; Tan, T.Y.

    1994-08-01

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

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

    International Nuclear Information System (INIS)

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

    2014-01-01

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

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

    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, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas, (1033) Buenos Aires (Argentina); Jaroszewicz, S. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Instituto de Tecnología Jorge A. Sabato, UNSAM-CNEA, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Llois, A.M. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Científicas y Técnicas, (1033) Buenos Aires (Argentina); Mosca, H.O. [Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Instituto de Tecnología Jorge A. Sabato, UNSAM-CNEA, Av. General Paz 1499, (1650) San Martin, Buenos Aires (Argentina)

    2014-11-15

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

  17. Mobility of point defects induced by subthreshold collisions

    International Nuclear Information System (INIS)

    Tenenbaum, A.; Nguyen Van Doan

    1976-01-01

    The effect of thermal vibrations on atomic collision focusing was studied with the view to demonstrate that such collisions may induce point defect migration through the crystal. The persistence of the phenomenon of focused atomic collisions in a crystal at thermal equilibrium was studied, using a computer simulation by the Molecular Dynamics Technique. In the temperature range (0 to 500K) matter and momentum transfers in c.f.c. crystals proceed mainly by focused collisions along and directions. Their contribution to the induced migration of radiation defects was determined from the threshold energy of every primary able to be involved in the process. As an example, the quantitative model is applied to electron irradiation along the crystallographic directions [fr

  18. Influence of an uniaxial stress on point defects

    International Nuclear Information System (INIS)

    Beuneu, B.

    1984-03-01

    We study two effects of an elastic external uniaxial stress on point defects (created by electron irradiation): 1.- We measure the linear variation of their resistivity rhosub(D) under the elastic strain epsilon in Copper. It gives the specific elastoresistivity (E.R.S.) chisub(D)=delta rhosub(D)/epsilon. With the help of the results of VON STEBUT (fast neutrons) we show that the E.R.S. is characteristic of a defect and of its configuration. 2.- By means of resistivity measurements in molybdenum, we observe a paraelastic phenomenon. It is thermally activated (νsub(0) approximately= 10 12 s -1 and E approximately= 72 meV) and we attribute it to the reorientation of a dumbell interstitial under the uniaxial stress. The resistivity of this dumbbell is higher along its axis than perpendicularly to it. We have completed these results with some configuration energy calculations for the dumbbell and with a simple kinetic model [fr

  19. 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.

  20. Intrinsic Defect Physics in Indium-based Lead-free Halide Double Perovskites.

    Science.gov (United States)

    Xu, Jian; Liu, Jian-Bo; Liu, Bai-Xin; Huang, Bing

    2017-09-21

    Lead-free halide double perovskites (HDPs) are expected to be promising photovoltaic (PV) materials beyond organic-inorganic halide perovskite, which is hindered by its structural instability and toxicity. The defect- and stability-related properties of HDPs are critical for the use of HDPs as important PV absorbers, yet their reliability is still unclear. Taking Cs 2 AgInBr 6 as a representative, we have systemically investigated the defect properties of HDPs by theoretical calculations. First, we have determined the stable chemical potential regions to grow stoichiometric Cs 2 AgInBr 6 without structural decomposition. Second, we reveal that Ag-rich and Br-poor are the ideal chemical potential conditions to grow n-type Cs 2 AgInBr 6 with shallow defect levels. Third, we find the conductivity of Cs 2 AgInBr 6 can change from good n-type, to poorer n-type, to intrinsic semiconducting depending on the growth conditions. Our studies provided important guidance for experiments to fabricate Pb-free perovskite-based solar cell devices with superior PV performances.

  1. 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.

  2. Mathematical simulation of point defect interaction with grain boundaries

    International Nuclear Information System (INIS)

    Bojko, V.S.

    1987-01-01

    Published works, where the interaction of point defects and grain boundaries was studied by mathematical simulation methods, have been analysed. Energetics of the vacancy formation both in nuclei of large-angle special grain boundaries and in lattice regions adjoining them has been considered. The data obtained permit to explain specific features of grain-boundary diffusion processes. Results of mathematical simulation of the interaction of impurity atoms and boundaries have been considered. Specific features of the helium atom interaction with large-angle grain boundaries are analysed as well

  3. Point Defects in Binary Laves-Phase Alloys

    Energy Technology Data Exchange (ETDEWEB)

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

    1999-01-11

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

  4. 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).

  5. Study on the intrinsic defects in ZnO by combing first-principle and thermodynamic calculations

    Science.gov (United States)

    Ma, Changmin; Liu, Tingyu; Chang, Qiuxiang

    2015-11-01

    In this paper, the intrinsic point defects in ZnO crystal have been studied by the approach that integrates first-principles, thermodynamic calculations and the contributions of vibrational entropy. With temperature increasing and oxygen partial pressure decreasing, the formation energies of oxygen vacancy (VO), zinc interstitial (Zni) and zinc anti-site (ZnO) are decreasing, while it increases for zinc vacancy (VZn), oxygen interstitial (Oi) and oxygen anti-site (OZn). They are more sensitive to temperature than oxygen partial pressure. There are two interesting phenomena. First, VO or VZn have the lowest formation energies for whole Fermi level at special environment condition (such as at T = 300K, about PO2 = 10-10atm or T = 1500K, about PO2 = 104atm) and intrinsic p-type doping of ZnO is possible by VZn at these special conditions. Second, VO as donors have lowest formation energy for all Fermi level at high temperature and low oxygen partial pressure (T = 1500K, PO2 = 10-10atm). According to our analysis, the VO could produce n-type doping in ZnO at these special conditions and change p-type ZnO to n-type ZnO at condition from low temperature and high oxygen partial pressure to high temperature and low oxygen partial pressure.

  6. One-point functions in defect CFT and integrability

    Energy Technology Data Exchange (ETDEWEB)

    Leeuw, Marius de; Kristjansen, Charlotte [The Niels Bohr Institute, University of Copenhagen, Blegdamsvej 17, Copenhagen Ø, DK-2100 (Denmark); Zarembo, Konstantin [NORDITA, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, Stockholm, SE-106 91 (Sweden); Department of Physics and Astronomy, Uppsala University, Uppsala, SE-751 08 (Sweden)

    2015-08-19

    We calculate planar tree level one-point functions of non-protected operators in the defect conformal field theory dual to the D3-D5 brane system with k units of the world volume flux. Working in the operator basis of Bethe eigenstates of the Heisenberg XXX{sub 1/2} spin chain we express the one-point functions as overlaps of these eigenstates with a matrix product state. For k=2 we obtain a closed expression of determinant form for any number of excitations, and in the case of half-filling we find a relation with the Néel state. In addition, we present a number of results for the limiting case k→∞.

  7. Intrinsic and extrinsic defects in a family of coal-derived graphene quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Singamaneni, Srinivasa Rao, E-mail: ssingam@ncsu.edu, E-mail: tour@rice.edu [Materials Science Division, Army Research Office, Research Triangle Park, North Carolina 27709 (United States); Department of Material Science and Engineering, North Carolina State University, Raleigh, North Carolina 27695 (United States); Tol, Johan van [National High Magnetic Field Laboratory, Florida State University, 1800 E. Paul Dirac Drive, Tallahassee, Florida 32310 (United States); Ye, Ruquan [Department of Chemistry, Rice University, MS-222, 6100 Main Street, Houston, Texas 77005 (United States); Tour, James M., E-mail: ssingam@ncsu.edu, E-mail: tour@rice.edu [Department of Chemistry, Rice University, MS-222, 6100 Main Street, Houston, Texas 77005 (United States); Department of Materials Science and NanoEngineering, Rice University, MS-222, 6100 Main Street, Houston, Texas 77005 (United States); Smalley Institute for Nanoscale Science and Technology, Rice University, MS-222, 6100 Main Street, Houston, Texas 77005 (United States)

    2015-11-23

    In this letter, we report on the high frequency (239.2 and 336 GHz) electron spin resonance (ESR) studies performed on graphene quantum dots (GQDs), prepared through a wet chemistry route from three types of coal: (a) bituminous, (b) anthracite, and (c) coke; and from non-coal derived GQDs. The microwave frequency-, power-, and temperature-dependent ESR spectra coupled with computer-aided simulations reveal four distinct magnetic defect centers. In bituminous- and anthracite-derived GQDs, we have identified two of them as intrinsic carbon-centered magnetic defect centers (a broad signal of peak to peak width = 697 (10{sup −4} T), g = 2.0023; and a narrow signal of peak to peak width = 60 (10{sup −4} T), g = 2.003). The third defect center is Mn{sup 2+} ({sup 6}S{sub 5/2}, 3d{sup 5}) (signal width = 61 (10{sup −4} T), g = 2.0023, A{sub iso} = 93(10{sup −4} T)), and the fourth defect is identified as Cu{sup 2+} ({sup 2}D{sub 5/2}, 3d{sup 9}) (g{sub ⊥} = 2.048 and g{sub ‖} = 2.279), previously undetected. Coke-derived and non-coal derived GQDs show Mn{sup 2+} and two-carbon related signals, and no Cu{sup 2+} signal. The extrinsic impurities most likely originate from the starting coal. Furthermore, Raman, photoluminescence, and ESR measurements detected no noticeable changes in the properties of the bituminous GQDs after one year. This study highlights the importance of employing high frequency ESR spectroscopy in identifying the (magnetic) defects, which are roadblocks for spin relaxation times of graphene-based materials. These defects would not have been possible to probe by other spin transport measurements.

  8. Simulation of the Nonlinear Dose Dependence of Stabilized Point Defects

    International Nuclear Information System (INIS)

    Chen, R; Pagonis, V; Lawless, J L

    2010-01-01

    The dose dependence of the concentration of point defects in alkali-halides as well as other crystals, as exhibited by the dependence of the thermoluminescence (TL), optical absorption and ESR on the dose of non-ionizing UV excitation is studied using numerical simulation. The relevant set of coupled rate equations are first written and plausible sets of trapping parameters are chosen. Instead of using simplifying assumptions previously used for reaching conclusions concerning this dose behavior, exact numerical solutions have now been reached. Depending on the parameters chosen, different dose dependencies are seen. In some cases, linear dose dependence is reached in a broad range. Sublinear dose dependence, close to a D 1/2 dependence when D is the dose of excitation can be reached when retrapping is stronger than trapping in other traps stabilizing the defects. When strong competition between stabilizing traps takes place, an initial linear range is observed followed by strong superlinearity and an approach to saturation. All these behaviors have been observed experimentally in TL measurements as well as ESR and optical absorption in different materials. Similarities and dissimilarities to linear and non-linear dose dependencies obtained experimentally and by simulations when ionizing irradiation is used for excitation are discussed.

  9. Influence of phosphorus on point defects in an austenitic alloy

    International Nuclear Information System (INIS)

    Boulanger, L.

    1988-06-01

    The influence of phosphorus on points defects clusters has been studied in an austenitic alloy (Fe/19% at. Cr/13% at. Ni). Clusters are observed by transmission electron microscopy. After quenching and annealing, five types of clusters produced by vacancies or phosphorus-vacancies complexes are observed whose presence depends on cooling-speed. Vacancy concentration (with 3.6 10 -3 at. P) in clusters is about 10 -5 and apparent vacancy migration is 2 ± 0.1 eV. These observations suggest the formation of metastable small clusters during cooling which dissociate during annealing and migrate to create the observed clusters. With phosphorus, the unfrequent formation of vacancy loops has been observed during electron irradiation. Ions irradiations show that phosphorus does not favour nucleation of interstitial loops but slowers their growth. It reduces swelling by decreasing voids diameter. Phosphorus forms vacancy complexes whose role is to increase the recombination rate and to slow vacancy migration [fr

  10. Investigation of intrinsic and extrinsic defects effective role on producing intense red emission in ZnO:Eu nanostructures

    Energy Technology Data Exchange (ETDEWEB)

    Najafi, Mehrdad, E-mail: najafi@shahroodut.ac.ir; Haratizadeh, Hamid

    2015-05-15

    Highlights: • Effective role of defects on producing red emission at indirect excitation. • V{sub Zn} and V{sub O} defects have important role on energy transfer. • Mg related defects and Zn{sub i} defects were responsible for blue emission. • Extrinsic and intrinsic defects mediated energy transfer to sensitize Eu{sup 3+} ions. • Decrease of red emission because of diminishing in oxygen vacancy. - Abstract: Europium doped ZnO nanorads and nanosheets were synthesized by hydrothermal method. Effects of Mg doping, morphology and annealing in oxygen ambient on structural and optical properties of ZnO nanostructures were investigated using X-ray diffraction (XRD), particle size analysis (PSA), thermo gravimetric analysis (TGA), differential thermal analysis (DTA), differential thermo gravimetry (DTG), scanning electron microscopy (SEM) and photoluminescence spectroscopy (PL). This study recommends that both of intrinsic and extrinsic defects facilitate energy transfer (ET) from the ZnO host to Eu{sup 3+} ions and consequently have efficient role on producing intense red emission at indirect excitation. The results also showed that annealing process improved the crystal structure of ZnO nanosheets due to decrease of surface defects; however decreased ET and red emission because of diminishing in oxygen vacancy. In addition in ZnO nanorods sample with more surface area in comparison with ZnO nanosheets sample deep level emissions are enhanced.

  11. Correlation between intrinsic hardness and defect structures of ion irradiated Fe alloys

    International Nuclear Information System (INIS)

    Shin, C.; Jin, H. H.; Kwon, J.

    2008-01-01

    Evolution of micro structures and mechanical properties during an in-service irradiation is one of the key issues to be addressed in nuclear materials. Ion irradiation is an effective method to study these irradiation effects thanks to an ease in handling post-irradiated specimens. But the characteristics of an ion irradiation pose a certain difficulty in evaluating irradiation effects. For example, ion irradiated region extends only a few hundred nano-meters from the surface of a sample and the depth profile of an irradiation damage level is quite heterogeneous. Thus it requires special care to quantify the changes in properties after an ion irradiation. We measured changes in a hardness by using a nano-indentation combined with a continuous stiffness measurement (CSM technique. Although the SM technique allows for a continuous measurement of hardness along penetration depth of an indenter; it is difficult to obtain an intrinsic hardness of an irradiation hardened region because one is measuring hardness of a hard layer located on a soft matrix. Thus we modeled the nano-indentation test by using a finite element method. We can extract the intrinsic hardness and the yield stress of an irradiation hardened region by using a so-called inverse method. We investigated the irradiation effects on Fe-Cr binary alloy by using the methods mentioned above. TEM analysis revealed that an irradiation forms dislocation loops with Burgers vector of and 1/2 . These loops varied in size and density with the Cr content and dose level. We discuss in detail a correlation between the measured irradiation-induced changes in the surface hardness and an irradiation induced defect. (authors)

  12. Ab initio study of Cr interactions with point defects in bcc Fe

    International Nuclear Information System (INIS)

    Olsson, P.; Domain, Ch.; Wallenius, J.

    2008-01-01

    Full text of publication follows. Ferritic martensitic steels are candidate structural materials for fast neutron reactors, and in particular high-Cr reduced-activation steels. In Fe-Cr alloys, Cr plays a major role in the radiation-induced evolution of the mechanical properties. Using ab initio calculations based on density functional theory, the properties of Cr in α-Fe have been investigated. The intrinsic point defect formation energies were found to be larger in model bcc Cr as compared to those in ferromagnetic bcc Fe. The interactions of Cr with point defects (vacancy and self interstitials) have been characterised. Single Cr atoms interact weakly with vacancies but significantly with self-interstitial atoms. Mixed interstitials of any interstitial symmetry are bound. Configurations where two Cr atoms are in nearest neighbour position are generally unfavourable in bcc Fe except when they are a part of a interstitial complex. Mixed interstitials do not have as strong directional stability as pure Fe interstitials have. The effects on the results using the atom description scheme of either the ultrasoft pseudo-potential (USPP) or the projector augmented wave (PAW) formalisms are connected to the differences in local magnetic moments that the two methods predict. As expected for the Fe-Cr system, the results obtained using the PAW method are more reliable than the ones obtained with USPP. (authors)

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

    Energy Technology Data Exchange (ETDEWEB)

    Wrasse, E. O. [Instituto de Física, Universidade Federal de Uberlândia, 38408-100, Uberlândia, MG, Brazil and Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS (Brazil); Venezuela, P. [Instituto de Física, Universidade Federal Fluminense, 24210-346, Niteroi, RJ (Brazil); Baierle, R. J., E-mail: rbaierle@smail.ufsm.br [Departamento de Física, Universidade Federal de Santa Maria, 97105-900, Santa Maria, RS (Brazil)

    2014-11-14

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

  14. On the meaning of sink capture efficiency and sink strength for point defects

    International Nuclear Information System (INIS)

    Mansur, L.K.; Wolfer, W.G.

    1982-01-01

    The concepts of sink capture efficiency and sink strength for point defects are central to the theory of point defect reactions in materials undergoing irradiation. Two fundamentally different definitions of the capture efficiency are in current use. The essential difference can be stated simply. The conventional meaning denotes a measure of the loss rate of point defects to sinks per unit mean point defect concentration. A second definition of capture efficiency, introduced recently, gives a measure of the point defect loss rate without normalization to the mean point defect concentration. The relationship between the two capture efficiencies is here derived. By stating the relationship we hope to eliminate confusion caused by comparisons of the two types of capture efficiencies at face value and to provide a method of obtaining one from the other. Internally consistent usage of either of the capture efficiencies leads to the same results for the calculation of measuable quantities, as is required physically. (orig.)

  15. Thermodynamic and kinetic properties of intrinsic defects and Mg transmutants in 3C–SiC determined by density functional theory

    International Nuclear Information System (INIS)

    Hu, Shenyang; Setyawan, Wahyu; Van Ginhoven, Renee M.; Jiang, Weilin; Henager, Charles H.; Kurtz, Richard J.

    2014-01-01

    Density functional theory (DFT) is used to calculate the thermodynamic and kinetic properties of transmutant Mg in 3C–SiC due to high-energy neutron irradiation associated with the fusion nuclear environment. The formation and binding energies of intrinsic defects, Mg-related defects, and clusters in 3C–SiC are systematically calculated. The minimum energy paths and activation energies during point defect migration and small cluster evolution are studied using a generalized solid-state nudged elastic band (G-SSNEB) method with DFT energy calculations. Stable defect structures and possible defect migration mechanisms are identified. The evolution of binding energies during Mg 2 Si formation demonstrates that the formation of Mg 2 Si needs to overcome a critical nucleus size and nucleation barrier. It is found that C vacancies promote the formation of the Mg 2 Si nucleus, and formation of which results in a compressive stress field around the nucleus. These data are important inputs in meso- and macro-scale modeling and experiments to understand and predict the impact of Mg on phase stability, microstructure evolution, and performance of SiC and SiC-based materials during long-term neutron exposures

  16. Hypomorphic Smn knockdown C2C12 myoblasts reveal intrinsic defects in myoblast fusion and myotube morphology

    International Nuclear Information System (INIS)

    Shafey, Dina; Cote, Patrice D.; Kothary, Rashmi

    2005-01-01

    Dosage of the survival motor neuron (SMN) protein has been directly correlated with the severity of disease in patients diagnosed with spinal muscular atrophy (SMA). It is also clear that SMA is a neurodegenerative disorder characterized by the degeneration of the α-motor neurons in the anterior horn of the spinal cord and atrophy of the associated skeletal muscle. What is more controversial is whether it is neuronal and/or muscle-cell-autonomous defects that are responsible for the disease per se. Although motor neuron degeneration is generally accepted as the primary event in SMA, intrinsic muscle defects in this disease have not been ruled out. To gain a better understanding of the influence of SMN protein dosage in muscle, we have generated a hypomorphic series of myoblast (C2C12) stable cell lines with variable Smn knockdown. We show that depletion of Smn in these cells resulted in a decrease in the number of nuclear 'gems' (gemini of coiled bodies), reduced proliferation with no increase in cell death, defects in myoblast fusion, and malformed myotubes. Importantly, the severity of these abnormalities is directly correlated with the decrease in Smn dosage. Taken together, our work supports the view that there is an intrinsic defect in skeletal muscle cells of SMA patients and that this defect contributes to the overall pathogenesis in this devastating disease

  17. Toward a comprehensive theory of radiation-induced swelling and creep - the point defect concentrations

    International Nuclear Information System (INIS)

    Mansur, L.K.; Yoo, M.H.

    1979-01-01

    The theory of void swelling and irradiation creep is now fairly comprehensive. A unifying concept on which most of this understanding rests is that of the rate theory point defect concentrations. Several basic aspects of this unifying conept are reviewed. These relate to local fluctuations in point defect concentrations produced by cascades, the effects of thermal and radiation-produced divacancies, and the effects of point defect trapping

  18. Point defects and oxidation mechanism in cubic boron nitride

    International Nuclear Information System (INIS)

    Gorshin, A.P.; Shvajko-Shvajkovskij, V.E.

    1994-01-01

    A theoretical analysis of the defect formation in boron nitride by the Schottky mechanism within the framework of the quasi-chemical approximation method is carried out. On the base of solution of the disordering equations at different conditions of electroneutrality are obtained the dependences of defect concentrations in β-BN on the partial nitrogen pressure in equilibrium conditions. Experimental checking of the theoretical analysis proposed confirms the hypothesis on the presence of defects of nonstoichiometric origin in the β-BN anion sublattice

  19. Scanning tip measurement for identification of point defects

    Directory of Open Access Journals (Sweden)

    Raineri Vito

    2011-01-01

    Full Text Available Abstract Self-assembled iron-silicide nanostructures were prepared by reactive deposition epitaxy of Fe onto silicon. Capacitance-voltage, current-voltage, and deep level transient spectroscopy (DLTS were used to measure the electrical properties of Au/silicon Schottky junctions. Spreading resistance and scanning probe capacitance microscopy (SCM were applied to measure local electrical properties. Using a preamplifier the sensitivity of DLTS was increased satisfactorily to measure transients of the scanning tip semiconductor junction. In the Fe-deposited area, Fe-related defects dominate the surface layer in about 0.5 μm depth. These defects deteriorated the Schottky junction characteristic. Outside the Fe-deposited area, Fe-related defect concentration was identified in a thin layer near the surface. The defect transients in this area were measured both in macroscopic Schottky junctions and by scanning tip DLTS and were detected by bias modulation frequency dependence in SCM.

  20. A study of point defects in quenched stainless steels

    International Nuclear Information System (INIS)

    Kheloufi, Khelifa.

    1977-07-01

    Thin foils of stainless steels (18%Cr, 14%Ni) containing boron (50x10 -6 ) and stabilised with titanium have been quenched at different rates in order to observe secondary defects by transmission electron microscopy. A rapid quenching in gallium has not given any secondary defects either before or after annealing. But samples quenched from temperatures greater than 800 0 C-900 0 C exhibit a dislocation density approximately 10 9 cm/cm 3 . A vacancy concentration less than 10 -6 has been observed by positron annihilation technique. After a moderate quenching, any secondary defects has been observed. It is thus clear that boron does not favour the secondary defects formation as does phosphorus [fr

  1. Transforming graphene nanoribbons into nanotubes by use of point defects.

    Science.gov (United States)

    Sgouros, A; Sigalas, M M; Papagelis, K; Kalosakas, G

    2014-03-26

    Using molecular dynamics simulations with semi-empirical potentials, we demonstrate a method to fabricate carbon nanotubes (CNTs) from graphene nanoribbons (GNRs), by periodically inserting appropriate structural defects into the GNR crystal structure. We have found that various defect types initiate the bending of GNRs and eventually lead to the formation of CNTs. All kinds of carbon nanotubes (armchair, zigzag, chiral) can be produced with this method. The structural characteristics of the resulting CNTs, and the dependence on the different type and distribution of the defects, were examined. The smallest (largest) CNT obtained had a diameter of ∼ 5 Å (∼ 39 Å). Proper manipulation of ribbon edges controls the chirality of the CNTs formed. Finally, the effect of randomly distributed defects on the ability of GNRs to transform into CNTs is considered.

  2. Dislocations and point defects in hydrostatically compressed crystal

    International Nuclear Information System (INIS)

    Kosevich, A.M.; Tokij, V.V.; Strel'tsov, V.A.

    1978-01-01

    Within the framework of the theory of finite deformations, the elastic fields are considered, which are induced by the sources of internal stresses in a crystal compressed under a high pressure. In the case of a hydrostatically compressed crystal with defects, the use of a variation principle is discussed. Using the smallness of distorsions, the linear theory of elastic fields of defects in the crystal compressed under a high pressure, is developed. An analysis of the main relationships of the theory results in the following conclusion: in a course of the linear approximation the taking into account of the hydrostatic pressure brings to the renorming of the elasticity moduli and to the replacing of the hydrostatic parameters of defects by their values in the compressed crystal. That conclusion allows the results of the elasticity linear theory of the crystal with defects to be used to the full extent

  3. Intrinsic defect processes and elastic properties of Ti3AC2 (A = Al, Si, Ga, Ge, In, Sn) MAX phases

    Science.gov (United States)

    Christopoulos, S.-R. G.; Filippatos, P. P.; Hadi, M. A.; Kelaidis, N.; Fitzpatrick, M. E.; Chroneos, A.

    2018-01-01

    Mn+1AXn phases (M = early transition metal; A = group 13-16 element and X = C or N) have a combination of advantageous metallic and ceramic properties, and are being considered for structural applications particularly where high thermal conductivity and operating temperature are the primary drivers: for example in nuclear fuel cladding. Here, we employ density functional theory calculations to investigate the intrinsic defect processes and mechanical behaviour of a range of Ti3AC2 phases (A = Al, Si, Ga, Ge, In, Sn). Based on the intrinsic defect reaction, it is calculated that Ti3SnC2 is the more radiation-tolerant 312 MAX phase considered herein. In this material, the C Frenkel reaction is the lowest energy intrinsic defect mechanism with 5.50 eV. When considering the elastic properties of the aforementioned MAX phases, Ti3SiC2 is the hardest and Ti3SnC2 is the softest. All the MAX phases considered here are non-central force solids and brittle in nature. Ti3SiC2 is elastically more anisotropic and Ti3AlC2 is nearly isotropic.

  4. Point-Defect Mediated Bonding of Pt Clusters on (5,5) Carbon Nanotubes

    DEFF Research Database (Denmark)

    Wang, J. G.; Lv, Y. A.; Li, X. N.

    2009-01-01

    The adhesion of various sizes of Pt clusters on the metallic (5,5) carbon nanotubes (CNTs) with and without the point defect has been investigated by means of density functional theory (DFT). The calculations show that the binding energies of Pt-n (n = 1-6) clusters on the defect free CNTs are more......). The stronger orbital hybridization between the Pt atom and the carbon atom shows larger charge transfers on the defective CNTs than on the defect free CNTs, which allows the strong interaction between Pt clusters and CNTs. On the basis of DFT calculations, CNTs with point defect can be used as the catalyst...

  5. Observation of point defects in impurity-doped zinc selenide films using a monoenergetic positron beam

    International Nuclear Information System (INIS)

    Miyajima, T.; Okuyama, H.; Akimoto, K.; Mori, Y.; Wei, L.; Tanigawa, S.

    1992-01-01

    We studied point defects in ZnSe films grown by molecular beam epitaxy using the positron annihilation method. We found that doping with Ga atoms induces vacancy-type defects such as Zn vacancies, and that heavy doping with oxygen atoms induces interstitial type defects. We think that these defects are one of the causes of active carrier saturation in doped ZnSe films. (author)

  6. Point defect states in Sb-doped germanium

    Energy Technology Data Exchange (ETDEWEB)

    Patel, Neil S., E-mail: neilp@mit.edu; Monmeyran, Corentin, E-mail: comonmey@mit.edu [Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States); Agarwal, Anuradha [Microphotonics Center, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States); Kimerling, Lionel C. [Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States); Microphotonics Center, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139 (United States)

    2015-10-21

    Defect states in n-type Sb-doped germanium were investigated by deep-level transient spectroscopy. Cobalt-60 gamma rays were used to generate isolated vacancies and interstitials which diffuse and react with impurities in the material to form four defect states (E{sub 37}, E{sub 30}, E{sub 22}, and E{sub 21}) in the upper half of the bandgap. Irradiations at 77 K and 300 K as well as isothermal anneals were performed to characterize the relationships between the four observable defects. E{sub 37} is assigned to the Sb donor-vacancy associate (E-center) and is the only vacancy containing defect giving an estimate of 2 × 10{sup 11 }cm{sup −3} Mrad{sup −1} for the uncorrelated vacancy-interstitial pair introduction rate. The remaining three defect states are interstitial associates and transform among one another. Conversion ratios between E{sub 22}, E{sub 21}, and E{sub 30} indicate that E{sub 22} likely contains two interstitials.

  7. 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

  8. Point defects and diffusion in alloys: correlation effects

    International Nuclear Information System (INIS)

    Barbe, Vincent

    2006-01-01

    Kinetic models in alloys aim at predicting the transport properties of a system starting from the microscopic jump frequencies of defects. Such properties are of prior importance in systems which stay out of equilibrium for a long time, as for example irradiated alloys in nuclear reactors. We hereby propose several developments of the recent self-consistent mean field (SCMF) kinetic theory, which deals particularly with the correlation effects due to the coupling of atomic and defect fluxes. They are taken into account through a non-equilibrium distribution function of the system, which is derived from the time evolution of small clusters (of two or more atoms or defects). We therefore introduce a set of 'dynamic' interactions called effective Hamiltonian. The SCMF theory is extended to treat high jump frequency ratios for the vacancy mechanism, as well as the transport through interstitial defects. We use in both cases an atomic model which accounts for the thermodynamic properties of the alloy, as e.g. the short-range order. Those models are eventually applied to predict the diffusion properties in two model alloys of nuclear interest: the concentrated Fe-Ni-Cr solid solution and the dilute Fe(P) alloy. We present adapted atomic models and compare our predictions to experimental data. (author)

  9. 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

  10. Point defect stability in a semicoherent metallic interface

    Science.gov (United States)

    González, C.; Iglesias, R.; Demkowicz, M. J.

    2015-02-01

    We present a comprehensive density functional theory (DFT) -based study of different aspects of one vacancy and He impurity atom behavior at semicoherent interfaces between the low-solubility transition metals Cu and Nb. Such interfaces have not been previously modeled using DFT. A thorough analysis of the stability and mobility of the two types of defects at the interfaces and neighboring internal layers has been performed and the results have been compared to the equivalent cases in the pure metallic matrices. The different behavior of fcc and bcc metals on both sides of the interface has been specifically assessed. The modeling effort undertaken is the first attempt to study the stability and defect energetics of noncoherent Cu/Nb interfaces from first principles, in order to assess their potential use in radiation-resistant materials.

  11. Dual passivation of intrinsic defects at the compound semiconductor/oxide interface using an oxidant and a reductant.

    Science.gov (United States)

    Kent, Tyler; Chagarov, Evgeniy; Edmonds, Mary; Droopad, Ravi; Kummel, Andrew C

    2015-05-26

    Studies have shown that metal oxide semiconductor field-effect transistors fabricated utilizing compound semiconductors as the channel are limited in their electrical performance. This is attributed to imperfections at the semiconductor/oxide interface which cause electronic trap states, resulting in inefficient modulation of the Fermi level. The physical origin of these states is still debated mainly because of the difficulty in assigning a particular electronic state to a specific physical defect. To gain insight into the exact source of the electronic trap states, density functional theory was employed to model the intrinsic physical defects on the InGaAs (2 × 4) surface and to model the effective passivation of these defects by utilizing both an oxidant and a reductant to eliminate metallic bonds and dangling-bond-induced strain at the interface. Scanning tunneling microscopy and spectroscopy were employed to experimentally determine the physical and electronic defects and to verify the effectiveness of dual passivation with an oxidant and a reductant. While subsurface chemisorption of oxidants on compound semiconductor substrates can be detrimental, it has been shown theoretically and experimentally that oxidants are critical to removing metallic defects at oxide/compound semiconductor interfaces present in nanoscale channels, oxides, and other nanostructures.

  12. 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...

  13. First-principles study of intrinsic vacancy defects in Sr2MgSi2O7 phosphorescent host material

    Science.gov (United States)

    Duan, H.; Dong, Y. Z.; Huang, Y.; Hu, Y. H.; Chen, X. S.

    2016-01-01

    Electronic structures of intrinsic vacancy defects in Sr2MgSi2O7 phosphorescent host material are investigated using first-principles calculations. Si vacancies are too high in energy to play any role in the persistent luminescence of Sr2MgSi2O7 phosphor. Mg vacancies form easier than Sr vacancies as a result of strain relief. Among all the vacancies, O1 vacancies stand out as a likely candidate because they are the most favorable in energy and introduce an empty triply degenerate state just below the CBM and a fully-occupied singlet state at ~1 eV above the VBM, constituting in this case effective hole trap level and electron trap levels, respectively. Mg vacancies are unlikely to explain the persistent luminescence because of its too shallow electron trap level but they may compensate the hole trap associated with O1 vacancies. We yield consistent evidence for the defect physics of these vacancy defects on the basis of the equilibrium properties of Sr2MgSi2O7, total-energy calculations, and electronic structures. The persistent luminescence mechanism of Sr2MgSi2O7:Eu2+, Dy3+ phosphor is also discussed based on our results for O1 vacancies trap center. Our results provide a guide to more refined experiments to control intrinsic traps, whereby probing synthetic strategies toward new improved phosphors.

  14. Anelastic relaxation of interstitial foreign atoms and their complexes with intrinsic defects in B.C.C. metals

    International Nuclear Information System (INIS)

    Weller, M.

    1985-01-01

    In body-centred cubic metals, heavy interstitial foreign atoms (IFA) O, N and C give rise to relaxations of Snoek type. For dilute alloys, relaxation parameters are summarized. In concentrated alloys (group Va metals containing O or N) Snoek relaxations are influenced by the interaction of IFA. The recent controversy is discussed as to whether this interaction is based on clustering or anticlustering. In irradiated metals complexes of IFA with intrinsic atomic defects (vacancies or self interstitial atoms) also give rise to relaxations

  15. Radiation induced segregation and point defects in binary copper alloys

    International Nuclear Information System (INIS)

    Monteiro, W.A.

    1984-01-01

    Considerable progress, both theoretical and experimental, has been made in establishing and understanding the influence of factors such as temperature, time, displacement rate dependence and the effect of initial solute misfit on radiation induced solute diffusion and segregation. During irradiation, the composition of the alloy changes locally, due to defect flux driven non-equilibrium segregation near sinks such as voids, external surfaces and grain boundaries. This change in composition could influence properties and phenomena such as ductility, corrosion resistance, stress corrosion cracking, sputtering and blistering of materials used in thermo-nuclear reactors. In this work, the effect of 1 MeV electron irradiation on the initiation and development of segregation and defect diffusion in binary copper alloys has been studied in situ, with the aid of a high voltage electron microscope. The binary copper alloys had Be, Pt and Sn as alloying elements which had atomic radii less than, similar and greater than that of copper, respectively. It has been observed that in a wide irradiation temperature range, stabilization and growth of dislocation loops took place in Cu-Sn and Cu-Pt alloys. Whereas in the Cu-Be alloy, radiation induced precipitates formed and transformed to the stable γ phase. (Author) [pt

  16. Structure, stability and mobility of point defects in hexagonal close packed zirconium: an ab initio study

    International Nuclear Information System (INIS)

    Verite, G.

    2007-09-01

    This research aims at determining, by means of DFT (density functional theory) electronic structure computations, the structure, the stability, and the mobility of isolated point defects, lack defects, auto-interstitial defects, or small aggregate defects in the compact hexagonal zirconium (hc Zr). After a literature survey on the studied materials and a review of computer simulation methods in material science, the author presents and comments the available results from experiments or simulations on point defects in hc Zr. He presents the growth phenomenon under radiation. Then, he briefly described the computing techniques used in this study, reports the determination of the network parameters and elastic constants of each material. He reports and comments the results obtained with the SIESTA code and with a Monte Carlo kinetic simulation. The different types of defects are investigated

  17. Point defects in dilute nitride III-N-As and III-N-P

    International Nuclear Information System (INIS)

    Chen, W.M.; Buyanova, I.A.; Tu, C.W.; Yonezu, H.

    2006-01-01

    We provide a brief review of our recent results from optically detected magnetic resonance studies of grown-in non-radiative defects in two most important dilute nitride systems-Ga(In)NAs grown on GaAs substrates and Ga(Al,In)NP grown on Si and GaP substrates. These results have led to the identification of defect complexes in the alloys, involving intrinsic defects such as As Ga antisites and Ga i self-interstitials. They have also shed light on formation mechanisms of the defects and on their role in non-radiative carrier recombination that is harmful to the performance of potential optoelectronic and photonic devices based on these dilute nitrides

  18. Effect of reorientation of anisotropic point defects on relaxation of crystal elastic coefficients of high order

    International Nuclear Information System (INIS)

    Topchyan, I.I.; Dokhner, R.D.

    1977-01-01

    The effect of reorientation of anisotropic point defects in uniform fields of elastic stresses on the relaxation of the elastic coefficients of a crystal was investigated in the nonlinear elasticity theory approximation. In calculating the interaction of point defects with elastic-stress fields was taken into consideration. The expression for the relaxations of the elasticity coefficients are obtained in an analytical form. The relaxation of the second-order elasticity coefficients is due to the dimentional interaction of a point defect with an applied-stress field, whereas the relaxation of the higher-order elasticity coefficients is determined both by dimentional and module effects

  19. Absorption and atom mobility in electric field: point defect role in glasses

    International Nuclear Information System (INIS)

    Serruys, Y.; Vigouroux, J.P.

    1986-10-01

    During the surface analysis of dielectric materials, the impinging ionising particles induce point defects localised in the band gap and build an electrical charge. The electric field created by the charged defects modifies the physico-chemical properties of surface and bulk. We show that the fundamental study of defects allows a better understanding of technological phenomena such as dielectric breakdown, fracture and diffusion [fr

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

    Directory of Open Access Journals (Sweden)

    Mengxiong Cao

    2017-05-01

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

  1. Study of some properties of point defects in grain boundaries

    International Nuclear Information System (INIS)

    Martin, Georges

    1973-01-01

    With the aim of deducing simple informations on the grain boundary core structure, we investigated self diffusion under hydrostatic pressure, impurity diffusion (In and Au), electromigration (Sb) along certain types of grain boundaries in Ag bicrystals, and the Moessbauer effect of 57 Co located in the grain boundaries of polycrystalline Be. Our results lead to the following conclusions: the formation of a vacancy like defects is necessary to grain boundary diffusion; solute atoms may release most of their elastic energy of dissolution as they segregate at the boundary; in an electrical field, the drift of Sb ions parallel to the boundary takes place toward the anode as in the bulk. The force on the grain boundary ions is larger than in the bulk; Moessbauer spectroscopy revealed the formation of Co-rich aggregates, which may proves important in the study of early stages of grain boundary precipitation. (author) [fr

  2. Contribution to the study of point defects in uranium α

    International Nuclear Information System (INIS)

    Jousset, J.

    1968-01-01

    Uranium quenched from temperatures as low as 100 K shows an important increase in resistivity which disappears after annealing between 4.2 K and 41 K. This phenomenon is explained by a cold-work of the metal due to the rapid traversing of the temperature region where the lattice parameters exhibit an important and anisotropic increase. The annealing occurs in two stages (4.2 K - 26 K - 41 K). Purity of samples has an influence on the phenomenon. Model proposed is confirmed by the comparison with some experiments of annealing of defects created by irradiation of uranium at very low temperatures. Vacancies have been quenched in the metal from temperatures around 650 C (limit of the α phase). The formation energy so found is E F = 0. 5 ± 0.15 eV. The annealing out of the induced resistivity happens in two stages (300-390; 420-560 C). (authors) [fr

  3. Studies on intrinsic defects related to Zn vacancy in ZnO nanoparticles

    International Nuclear Information System (INIS)

    Singh, V.P.; Das, D.; Rath, Chandana

    2013-01-01

    Graphical abstract: Display Omitted Highlights: ► Williamson–Hall analysis of ZnO indicates strain in the lattice and size is of 20 nm. ► PL shows a broad emission peak in visible range due to native defects. ► Raman active modes corresponding to P6 3 mc and a few additional modes are observed. ► FTIR detects few local vibrational modes of hydrogen attached to zinc vacancies. ► V Zn -H and Zn + O divacancies are confirmed by PAS. -- Abstract: ZnO being a well known optoelectronic semiconductor, investigations related to the defects are very promising. In this report, we have attempted to detect the defects in ZnO nanoparticles synthesized by the conventional coprecipitation route using various spectroscopic techniques. The broad emission peak observed in photoluminescence spectrum and the non zero slope in Williamson–Hall analysis indicate the defects induced strain in the ZnO lattice. A few additional modes observed in Raman spectrum could be due to the breakdown of the translation symmetry of the lattice caused by defects and/or impurities. The presence of impurities can be ruled out as XRD pattern shows pure wurtzite structure. The presence of the vibrational band related to the Zn vacancies (V Zn ), unintentional hydrogen dopants and their complex defects confirm the defects in ZnO lattice. Positron life time components τ 1 and τ 2 additionally support V Zn attached to hydrogen and to a cluster of Zn and O di-vacancies respectively.

  4. 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.

  5. Point-Defect Mediated Bonding of Pt Clusters on (5,5) Carbon Nanotubes

    DEFF Research Database (Denmark)

    Wang, J. G.; Lv, Y. A.; Li, X. N.

    2009-01-01

    The adhesion of various sizes of Pt clusters on the metallic (5,5) carbon nanotubes (CNTs) with and without the point defect has been investigated by means of density functional theory (DFT). The calculations show that the binding energies of Pt-n (n = 1-6) clusters on the defect free CNTs are mo...

  6. Intrinsic and defect related luminescence in double oxide films of Al–Hf–O system under soft X-ray and VUV excitation

    Energy Technology Data Exchange (ETDEWEB)

    Pustovarov, V.A., E-mail: vpustovarov@bk.ru [Ural Federal University, 19 Mira Street, 620002 Yekaterinburg (Russian Federation); Smirnova, T.P.; Lebedev, M.S. [Nikolaev Institute of Inorganic Chemistry, Siberian Branch of Russian Academy of Science, Novosibirsk 630090 (Russian Federation); Gritsenko, V.A. [Institute of Semiconductor Physics, Siberian Branch of Russian Academy of Sciences, Novosibirsk 630090 (Russian Federation); Novosibirsk National Research University, 2 Pirogova Street, 630090 Novosibirsk (Russian Federation); Kirm, M. [Institute of Physics, University of Tartu, 14c Ravila, 50411 Tartu (Estonia)

    2016-02-15

    Low temperature time-resolved luminescence spectra in the region of 2.5–9.5 eV under soft X-ray excitation as well as time-resolved luminescence excitation spectra in the UV–VUV region (3.7–12 eV) of solid solutions Al{sub x}Hf{sub y}O{sub 1−x−y} thin films were investigated. The values of x and Al/Hf ratio were determined from X-ray photoelectron srectroscopy data. Hafnia films and films mixed with alumina were grown in a flow-type chemical vapor deposition reactor with argon as a carrier gas. In addition, pure alumina films were prepared by the atomic layer deposition method. A strong emission band with the peak position at 4.4 eV and with the decay time in the μs-range was revealed for pure hafnia films. The emission peak at 7.74 eV with short nanosecond decay kinetics was observed in the luminescence spectra for pure alumina films. These emission bands were ascribed to the radiative decay of self-trapped excitons (an intrinsic luminescence) in pure HfO{sub 2} and Al{sub 2}O{sub 3} films, respectively. Along with intrinsic host emission, defect related luminescence bands with a larger Stokes shift were observed. In the emission spectra of the solid solution films (x=4; 17; 20 at%) the intrinsic emission bands are quenched and only the luminescence of defects (an anion vacancies) was observed. Based on transformation of the luminescence spectra and ns-luminescence decay kinetics, as well as changes in the time-resolved luminescence and luminescence excitation spectra, the relaxation processes in the films of solid solution are discussed. - Highlights: • Low temperature time−resolved PL spectra were studied in a broad range (1.5−9.5 eV). • We carried out a luminescent control of point defects (anion vacancies) and self−trapped excitons. • We observed photoluminescence of excitons bound on defects. • We observed changes of photoluminescence properties with varying ratio components.

  7. Characterization of the Intrinsic Water Wettability of Graphite Using Contact Angle Measurements: Effect of Defects on Static and Dynamic Contact Angles.

    Science.gov (United States)

    Kozbial, Andrew; Trouba, Charlie; Liu, Haitao; Li, Lei

    2017-01-31

    Elucidating the intrinsic water wettability of the graphitic surface has increasingly attracted research interests, triggered by the recent finding that the well-established hydrophobicity of graphitic surfaces actually results from airborne hydrocarbon contamination. Currently, static water contact angle (WCA) is often used to characterize the intrinsic water wettability of graphitic surfaces. In the current paper, we show that because of the existence of defects, static WCA does not necessarily characterize the intrinsic water wettability. Freshly exfoliated graphite of varying qualities, characterized using atomic force microscopy and Raman spectroscopy, was studied using static, advancing, and receding WCA measurements. The results showed that graphite of different qualities (i.e., defect density) always has a similar advancing WCA, but it could have very different static and receding WCAs. This finding indicates that defects play an important role in contact angle measurements, and the static contact angle does not always represent the intrinsic water wettability of pristine graphite. On the basis of the experimental results, a qualitative model is proposed to explain the effect of defects on static, advancing, and receding contact angles. The model suggests that the advancing WCA reflects the intrinsic water wettability of pristine (defect-free) graphite. Our results showed that the advancing WCA for pristine graphite is 68.6°, which indicates that graphitic carbon is intrinsically mildly hydrophilic.

  8. Change of elastic constants induced by point defects in hop crystals

    International Nuclear Information System (INIS)

    Tome, C.

    1979-10-01

    An approximate model is developed to calculate the change of elastic constants induced by point defects in hcp metals, supposed the defect configuration is known. General expressions relating the change of elastic moduli to the final atomic coordinates and to the defect force field are derived using the specific symmetry of the defect. Explicit calculations are done for Mg. The predicted change of elastic moduli turns out to be negative for vacancies and trigonal interstitials while for hexagonal interstitials a positive change is predicted. Compatibility with experimental data would suggest that the trigonal configuration is the stable one. (author)

  9. 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.)

  10. Sigma models in the presence of dynamical point-like defects

    International Nuclear Information System (INIS)

    Doikou, Anastasia; Karaiskos, Nikos

    2013-01-01

    Point-like Liouville integrable dynamical defects are introduced in the context of the Landau–Lifshitz and Principal Chiral (Faddeev–Reshetikhin) models. Based primarily on the underlying quadratic algebra we identify the first local integrals of motion, the associated Lax pairs as well as the relevant sewing conditions around the defect point. The involution of the integrals of motion is shown taking into account the sewing conditions.

  11. The quantum nonlinear Schroedinger model with point-like defect

    International Nuclear Information System (INIS)

    Caudrelier, V; Mintchev, M; Ragoucy, E

    2004-01-01

    We establish a family of point-like impurities which preserve the quantum integrability of the nonlinear Schroedinger model in 1+1 spacetime dimensions. We briefly describe the construction of the exact second quantized solution of this model in terms of an appropriate reflection-transmission algebra. The basic physical properties of the solution, including the spacetime symmetry of the bulk scattering matrix, are also discussed. (letter to the editor)

  12. Point defects in ZnO crystals grown by various techniques

    International Nuclear Information System (INIS)

    Čížek, J; Vlček, M; Hruška, P; Lukáč, F; Melikhova, O; Anwand, W; Selim, F; Hugenschmidt, Ch; Egger, W

    2017-01-01

    In the present work point defects in ZnO crystals were characterized by positron lifetime spectroscopy combined with back-diffusion measurement of slow positrons. Defects in ZnO crystals grown by various techniques were compared. Hydrothermally grown ZnO crystals contain defects characterized by lifetime of ≈181 ps. These defects were attributed to Zn vacancies associated with hydrogen. ZnO crystals prepared by other techniques (Bridgman, pressurized melt growth, and seeded chemical vapour transport) exhibit shorter lifetime of ≈165 ps. Positron back-diffusion studies revealed that hydrothermally grown ZnO crystals contain higher density of defects than the crystals grown by other techniques. The lowest concentration of defects was detected in the crystal grown by seeded chemical vapor transport. (paper)

  13. Point defects in nickel; Les defauts ponctuels dans le nickel

    Energy Technology Data Exchange (ETDEWEB)

    Peretto, P [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1969-07-01

    The defects in electron irradiated nickel (20 deg. K) or neutron irradiated nickel (28 deg. K) are studied by simultaneous analysis using the magnetic after-effect, electron microscopy and electrical resistivity recovery. We use zone refined nickel (99.999 per cent) which, for some experiments, is alloyed with a small amount of iron (for example 0.1 per cent Fe). The temperature dependant electrical recovery may be divided in four stages. The sub-stages I{sub B} (31 deg. K), I{sub C} (42 deg. K), I{sub D} (from to 57 deg. K) and I{sub E} (62 deg. K) of stage I are due to the disappearance of single interstitials into vacancies. The interstitial defect has a split configuration with a migration energy of about 0.15 eV. In the close pair which disappears in stage I{sub B} the interstitial is found to be in a 3. neighbour position whilst in stage I{sub D} it is near the <110> direction from the vacancy. In stage I{sub E} there is no longer any interaction between the interstitial and the vacancy. The stage II is due to more complicated interstitial defects: di-interstitials for stage II{sub B} (84 deg. K) and larger and larger interstitial loops for the following sub-stages. The loops may be seen by electron microscopy. Impurities can play the role of nucleation centers for the loops. Stages III{sub A} (370 deg. K) and III{sub B} (376 deg. K) are due to two types of di-vacancies. During stage IV (410 deg. K) the single vacancies migrate. Vacancy type loops and interstitial type loops grow concurrently and disappear at about 800 deg. K as observed by electron microscopy. (author) [French] Les defauts crees dans le nickel par irradiation avec des electrons a la temperature de 20 deg. K et par irradiation avec des neutrons a la temperature de 28 deg. K sont etudies par l'analyse simultanee du trainage magnetique, de la microscopie electronique et de la restauration de la resistivite electrique. Les echantillons sont en nickel, purifie par la methode de la zone fondue

  14. Point defects in nickel; Les defauts ponctuels dans le nickel

    Energy Technology Data Exchange (ETDEWEB)

    Peretto, P. [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1969-07-01

    The defects in electron irradiated nickel (20 deg. K) or neutron irradiated nickel (28 deg. K) are studied by simultaneous analysis using the magnetic after-effect, electron microscopy and electrical resistivity recovery. We use zone refined nickel (99.999 per cent) which, for some experiments, is alloyed with a small amount of iron (for example 0.1 per cent Fe). The temperature dependant electrical recovery may be divided in four stages. The sub-stages I{sub B} (31 deg. K), I{sub C} (42 deg. K), I{sub D} (from to 57 deg. K) and I{sub E} (62 deg. K) of stage I are due to the disappearance of single interstitials into vacancies. The interstitial defect has a split configuration with a migration energy of about 0.15 eV. In the close pair which disappears in stage I{sub B} the interstitial is found to be in a 3. neighbour position whilst in stage I{sub D} it is near the <110> direction from the vacancy. In stage I{sub E} there is no longer any interaction between the interstitial and the vacancy. The stage II is due to more complicated interstitial defects: di-interstitials for stage II{sub B} (84 deg. K) and larger and larger interstitial loops for the following sub-stages. The loops may be seen by electron microscopy. Impurities can play the role of nucleation centers for the loops. Stages III{sub A} (370 deg. K) and III{sub B} (376 deg. K) are due to two types of di-vacancies. During stage IV (410 deg. K) the single vacancies migrate. Vacancy type loops and interstitial type loops grow concurrently and disappear at about 800 deg. K as observed by electron microscopy. (author) [French] Les defauts crees dans le nickel par irradiation avec des electrons a la temperature de 20 deg. K et par irradiation avec des neutrons a la temperature de 28 deg. K sont etudies par l'analyse simultanee du trainage magnetique, de la microscopie electronique et de la restauration de la resistivite electrique. Les echantillons sont en nickel, purifie par la methode de la zone

  15. Intrinsic defect processes and O migration in PrBa(Co/Fe)2O5.5

    KAUST Repository

    Salawu, Omotayo Akande

    2016-02-10

    © 2016 The Royal Society of Chemistry. New mixed ion-electron conductors are desired to lower the operating temperature of solid oxide fuel cells. The O Frenkel energy and migration of O ions in PrBa(Co/Fe)2O5.5 are studied for this purpose by density functional theory. The electronic structure and charge redistribution during defect formation are analyzed. We demonstrate that Co → Fe substitution strongly affects the formation of defects and consequently the O migration. The low O Frenkel energy points to a high concentration of O vacancies. The migration of the O ions shows a distinct anisotropy.

  16. Correlating optical damage threshold with intrinsic defect populations in fused silica as a function of heat treatment temperature

    Energy Technology Data Exchange (ETDEWEB)

    Shen, N. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Matthews, M. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Elhadj, S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Miller, P. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Nelson, A. J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Hamilton, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2013-04-03

    Here, chemical vapor deposition (CVD) is used for the production of fused silica optics in high-power laser applications. However, relatively little is known about the ultraviolet laser damage threshold of CVD films and how they relate to intrinsic defects produced during deposition. We present here a study relating structural and electronic defects in CVD films to 355 nm pulsed-laser damage threshold as a function of post-deposition annealing temperature (THT). Plasma-enhanced CVD based on SiH4/N2O under oxygen-rich conditions was used to deposit 1.5, 3.1 and 6.4 µm thick films on etched SiO2 substrates. Rapid annealing was performed using a scanned CO2 laser beam up to THT ~ 2100 K. The films were then characterized using x-ray photoemission spectroscopy, Fourier transform infrared spectroscopy (FTIR) and photoluminescence spectroscopy. A gradual transition in the damage threshold of annealed films was observed for THT values up to 1600 K, correlating with a decrease in non-bridging silanol and oxygen deficient centres. An additional sharp transition in damage threshold also occurs at ~1850 K indicating substrate annealing. Based on our results, a mechanism for damage-related defect annealing is proposed, and the potential of using high-THT CVD SiO2 to mitigate optical damage is also discussed.

  17. Deformation behaviour induced by point defects near a Cu(0 0 1) surface

    International Nuclear Information System (INIS)

    Said-Ettaoussi, M.; Jimenez-Saez, J.C.; Perez-Martin, A.M.C.; Jimenez-Rodriguez, J.J.

    2004-01-01

    In order to attain a satisfactory understanding of many of the properties of metallic surfaces, it is necessary to take into account the distorting effect of self-interstitials and vacancies. The present work is focused on the study of the behaviour of neighbouring atoms around point defects. The conjugate gradient method with an empiric many-body potential has been used to study the point defect-surface interaction. Point defects have been generated at several depths under a Cu(0 0 1) surface and then the whole system driven to the minimum energy state. The displacement field has been obtained in the vicinity to the defect. An energetic analysis is also carried out calculating formation and migration energies

  18. Multi-quantum spin resonances of intrinsic defects in silicon carbide

    International Nuclear Information System (INIS)

    Georgy Astakhov

    2014-01-01

    We report the observation of multi-quantum microwave absorption and emission, induced by the optical excitation of silicon vacancy related defects in silicon carbide (SiC). In particular, we observed two-quantum transitions from +3/2 to -1/2 and from -3/2 to +1/2 spin sublevels, unambiguously indicating the spin S = 3/2 ground state. Our findings may have implications for a broad range of quantum applications. On one hand, a single silicon vacancy defect is a potential source of indistinguishable microwave photon pairs due to the two-quantum emission process. On the other hand, the two-quantum absorption can be used generate a population inversion, which is a prerequisite to fabricate solid-state maser and quantum microwave amplifier. This opens a new platform cavity quantum electrodynamics experiments and quantum information processing on a single chip. (author)

  19. PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators

    Science.gov (United States)

    Broberg, Danny; Medasani, Bharat; Zimmermann, Nils E. R.; Yu, Guodong; Canning, Andrew; Haranczyk, Maciej; Asta, Mark; Hautier, Geoffroy

    2018-05-01

    Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with processing conditions, and their impact on materials properties are central aspects that determine the performance of a material in a certain application. This information is, however, difficult to access directly from experimental measurements. Consequently, computational methods, based on electronic density functional theory (DFT), have found widespread use in the calculation of point-defect properties. Here we have developed the Python Charged Defect Toolkit (PyCDT) to expedite the setup and post-processing of defect calculations with widely used DFT software. PyCDT has a user-friendly command-line interface and provides a direct interface with the Materials Project database. This allows for setting up many charged defect calculations for any material of interest, as well as post-processing and applying state-of-the-art electrostatic correction terms. Our paper serves as a documentation for PyCDT, and demonstrates its use in an application to the well-studied GaAs compound semiconductor. We anticipate that the PyCDT code will be useful as a framework for undertaking readily reproducible calculations of charged point-defect properties, and that it will provide a foundation for automated, high-throughput calculations.

  20. First-principles calculations of electronic and optical properties of aluminum-doped β-Ga2O3 with intrinsic defects

    Directory of Open Access Journals (Sweden)

    Xiaofan Ma

    Full Text Available In this manuscript, the effects of intrinsic defects on the electronic and optical properties of aluminum-doped β-Ga2O3 are investigated with first-principles calculations. Four types of defect complexes have been considered: AlGa2O3VO (Al-doped β-Ga2O3 with O vacancy, AlGa2O3VGa (Al-doped β-Ga2O3 with Ga vacancy, AlGa2O3Gai (Al-doped β-Ga2O3 with Ga interstitial and AlGa2O3Oi (Al-doped β-Ga2O3 with O interstitial. The calculation results show that the incorporation of Al into β-Ga2O3 leads to the tendency of forming O interstitial defects. And the bandgap of AlGa2O3 is 4.975 eV, which is a little larger than that of intrinsic β-Ga2O3. When O vacancies exist, a defect energy level is introduced to the forbidden band as a deep donor level, while no defective energy levels occur in the forbidden band with O interstitials. After Al-doped, a slightly blue-shift appears in the intrinsic absorption edge, and an additional absorption peak occurs with O vacancy located in 3.69 eV. Keywords: First-principle calculation, Intrinsic defects, Bandgap, Absorption peak

  1. Coupling reducing k-points for supercell models of defects in three-dimensional photonic crystals

    DEFF Research Database (Denmark)

    Lægsgaard, Jesper; Bjarklev, Anders Overgaard

    2004-01-01

    The optimum choice of k-point for supercell calculations of defect states in a three-dimensional photonic crystal is investigated for the case of a supercell with a simple cubic (SC) structure. By using the k-point (1/4,1/4,1/4) it is possible to eliminate the symmetric part of the repeated...

  2. Stability and kinetics of point defects in SiO2 and in SiC

    International Nuclear Information System (INIS)

    Roma, G.

    2012-01-01

    This document is conceived as an overview of Guido Roma's research achievements on defects stability and kinetics in two materials of interest in nuclear science and for many other application domains: silicon dioxide and silicon carbide. An extended summary in french is followed by the main document, in english. Chapter 1 describes the context, introduces the approach and explains the choice of silicon dioxide and silicon carbide. Chapter 2 discusses several approximations and specific issues of the application of Density Functional Theory to point defects in non-metallic materials for the study of defects energetics and diffusion. Chapter 3 is devoted to native defects in silicon dioxide and the understanding of self-diffusion in crystalline and amorphous SiO 2 . Chapter 4 summarises the results on native defects and palladium impurities in silicon carbide. A conclusion, including suggestions for future developments, closes the main part of the document. (author) [fr

  3. Competing effects between intrinsic and extrinsic defects in pure and Mn-doped ZnO nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Ruf, Thomas; Repp, Sergej; Urban, Joanna [Albert-Ludwigs-Universität Freiburg, Institut für Physikalische Chemie (Germany); Thomann, Ralf [Albert-Ludwigs-Universität Freiburg, Freiburger Materialforschungszentrum (FMF) (Germany); Erdem, Emre, E-mail: emre.erdem@physchem.uni-freiburg.de [Albert-Ludwigs-Universität Freiburg, Institut für Physikalische Chemie (Germany)

    2016-05-15

    Nano-sized ZnO doped with transition metals is one of the most promising candidates in the field of diluted magnetic semiconductors unifying ferromagnetic and semiconductor properties. Promising is the exploitation of the magnetic spin of the electron and by that the application in spintronics. As the mechanism of spin coupling is still controversial, insight into the coexistence and interaction of intrinsic and extrinsic effects is vital for further technological progress. We report on the synthesis of a set of nano-sized Zn{sub 1−x}Mn{sub x}O samples with a nominal concentration of x = 0.000005–0.03 and structural (XRD, TEM, and AFM), as well as electronic (PL, UV–Vis, FTIR, and EPR) investigations. In this contribution, possible interaction effects were summarized in terms of Mn doping and size. PL quenching after doping was also discussed as another aspect for the interrelations of the defects.

  4. Imaging atomic-level random walk of a point defect in graphene

    Science.gov (United States)

    Kotakoski, Jani; Mangler, Clemens; Meyer, Jannik C.

    2014-05-01

    Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect diffusion is hindered both by the difficulties related to direct imaging of non-periodic structures and by the timescales involved in the diffusion process. Here, instead of imaging thermal diffusion, we stimulate and follow the migration of a divacancy through graphene lattice using a scanning transmission electron microscope operated at 60 kV. The beam-activated process happens on a timescale that allows us to capture a significant part of the structural transformations and trajectory of the defect. The low voltage combined with ultra-high vacuum conditions ensure that the defect remains stable over long image sequences, which allows us for the first time to directly follow the diffusion of a point defect in a crystalline material.

  5. Computer experiments on the imaging of point defects with the conventional transmission electron microscope

    Energy Technology Data Exchange (ETDEWEB)

    Krakow, W [Xerox Corp., Rochester, N.Y. (USA)

    1978-02-01

    To aid in the interpretation of high resolution electron micrographs of defect structures in crystals, computer-simulated dark-field electron micrographs have been obtained for a variety of point defects in metals. Interpretation of these images in terms of atomic positions and atom correlations becomes straightforward, and it is a simple matter to distinguish between real structural information and image artifacts produced by the phase contrast mechanism in the electron optical imaging process.

  6. A study of point defects in UO 2+x and their impact upon fuel properties

    OpenAIRE

    Ma , Yue

    2017-01-01

    Uranium dioxide is an oxygen excess, non-stoichiometric, fluorite material which exists over a wide range of compositions. At temperatures and oxygen activities that are relevant to its in-reactor behaviour, it has been reported that various types of point defects and clusters thereof may exist with different charge states and different compositions on both the anion and cation sublattices. These defects have a major influence on certain key engineering properties such as cation self -diffusi...

  7. Kinetic model for electric-field induced point defect redistribution near semiconductor surfaces

    Science.gov (United States)

    Gorai, Prashun; Seebauer, Edmund G.

    2014-07-01

    The spatial distribution of point defects near semiconductor surfaces affects the efficiency of devices. Near-surface band bending generates electric fields that influence the spatial redistribution of charged mobile defects that exchange infrequently with the lattice, as recently demonstrated for pile-up of isotopic oxygen near rutile TiO2 (110). The present work derives a mathematical model to describe such redistribution and establishes its temporal dependence on defect injection rate and band bending. The model shows that band bending of only a few meV induces significant redistribution, and that the direction of the electric field governs formation of either a valley or a pile-up.

  8. Kinetic model for electric-field induced point defect redistribution near semiconductor surfaces

    International Nuclear Information System (INIS)

    Gorai, Prashun; Seebauer, Edmund G.

    2014-01-01

    The spatial distribution of point defects near semiconductor surfaces affects the efficiency of devices. Near-surface band bending generates electric fields that influence the spatial redistribution of charged mobile defects that exchange infrequently with the lattice, as recently demonstrated for pile-up of isotopic oxygen near rutile TiO 2 (110). The present work derives a mathematical model to describe such redistribution and establishes its temporal dependence on defect injection rate and band bending. The model shows that band bending of only a few meV induces significant redistribution, and that the direction of the electric field governs formation of either a valley or a pile-up.

  9. Point defects and irradiation in oxides: simulations at the atomic scale

    International Nuclear Information System (INIS)

    Crocombette, J.P.

    2005-12-01

    The studies done by Jean-Paul Crocombette between 1996 and 2005 in the Service de Recherches de Metallurgie Physique of the Direction de l'Energie Nucleaire in Saclay are presented in this Habilitation thesis. These works were part of the material science researches on the ageing, especially under irradiation, of oxides of interest for the nuclear industry. In this context simulation studies at the atomic scale were performed on two elementary components of ageing under irradiation : point defects and displacement cascades ; using two complementary simulation techniques : ab initio electronic structure calculations and empirical potential molecular dynamics. The first part deals with point defects : self defects (vacancies or interstitials) or hetero-atomic dopants. One first recalls the energetics of such defects in oxides, the specific features of defects calculations and the expected accuracy of these calculations. Then one presents the results obtained on uranium dioxide, oxygen in silver and amorphous silica. The second part tackles the modelling of disintegration recoil nuclei in various?displacement cascades created by crystalline matrices for actinide waste disposal. Cascade calculations give access to the amorphization mechanisms under irradiation of these materials. One thus predicts that the amorphization in zircon takes place directly in the tracks whereas in lanthanum zirconate, the amorphization proceeds through the accumulation of point defects. Finally the prospects of these studies are discussed. (author)

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

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

    Science.gov (United States)

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

    2017-07-01

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

  12. Energetics of intrinsic defects in NiO and the consequences for its resistive random access memory performance

    International Nuclear Information System (INIS)

    Dawson, J. A.; Guo, Y.; Robertson, J.

    2015-01-01

    Energetics for a variety of intrinsic defects in NiO are calculated using state-of-the-art ab initio hybrid density functional theory calculations. At the O-rich limit, Ni vacancies are the lowest cost defect for all Fermi energies within the gap, in agreement with the well-known p-type behaviour of NiO. However, the ability of the metal electrode in a resistive random access memory metal-oxide-metal setup to shift the oxygen chemical potential towards the O-poor limit results in unusual NiO behaviour and O vacancies dominating at lower Fermi energy levels. Calculated band diagrams show that O vacancies in NiO are positively charged at the operating Fermi energy giving it the advantage of not requiring a scavenger metal layer to maximise drift. Ni and O interstitials are generally found to be higher in energy than the respective vacancies suggesting that significant recombination of O vacancies and interstitials does not take place as proposed in some models of switching behaviour

  13. Energetics of intrinsic defects in NiO and the consequences for its resistive random access memory performance

    Energy Technology Data Exchange (ETDEWEB)

    Dawson, J. A., E-mail: jad95@cam.ac.uk; Guo, Y.; Robertson, J. [Department of Engineering, University of Cambridge, Cambridge CB2 1PZ (United Kingdom)

    2015-09-21

    Energetics for a variety of intrinsic defects in NiO are calculated using state-of-the-art ab initio hybrid density functional theory calculations. At the O-rich limit, Ni vacancies are the lowest cost defect for all Fermi energies within the gap, in agreement with the well-known p-type behaviour of NiO. However, the ability of the metal electrode in a resistive random access memory metal-oxide-metal setup to shift the oxygen chemical potential towards the O-poor limit results in unusual NiO behaviour and O vacancies dominating at lower Fermi energy levels. Calculated band diagrams show that O vacancies in NiO are positively charged at the operating Fermi energy giving it the advantage of not requiring a scavenger metal layer to maximise drift. Ni and O interstitials are generally found to be higher in energy than the respective vacancies suggesting that significant recombination of O vacancies and interstitials does not take place as proposed in some models of switching behaviour.

  14. Study of point defects in pure iron by means of electrical resistivity

    International Nuclear Information System (INIS)

    Minier-Cassayre, C.

    1965-04-01

    In the first part of this work, after having reviewed the production, observation and the annealing of point defects In metals, we resume the present state of research. In the second part, we explain the techniques we have employed to produce point defects at low temperatures: irradiation, quenching and cold-work; and go on to the study of their migration and annealing. The experimental results obtained for pure iron and for iron containing certain impurities are presented in the third part. In the fourth part we suggest a model which explains the different stages of annealing observed, and their properties. We then compare the energies of interaction between point defects with the values deduced from the theory of elasticity. (author) [fr

  15. Modelling of thermal field and point defect dynamics during silicon single crystal growth using CZ technique

    Science.gov (United States)

    Sabanskis, A.; Virbulis, J.

    2018-05-01

    Mathematical modelling is employed to numerically analyse the dynamics of the Czochralski (CZ) silicon single crystal growth. The model is axisymmetric, its thermal part describes heat transfer by conduction and thermal radiation, and allows to predict the time-dependent shape of the crystal-melt interface. Besides the thermal field, the point defect dynamics is modelled using the finite element method. The considered process consists of cone growth and cylindrical phases, including a short period of a reduced crystal pull rate, and a power jump to avoid large diameter changes. The influence of the thermal stresses on the point defects is also investigated.

  16. Irradiation damage in boron carbide: point defects, clusters and helium bubbles

    International Nuclear Information System (INIS)

    Stoto, T.; Zuppiroli, L.

    1986-06-01

    Boron carbide is a refractory hard and light material of interest in nuclear technology (fission and also fusion). Transmission electron microscopy was used to examine the properties of radiation induced damage. Firstly, the production of point defects and their clustering was studied in samples irradiated by 1 MeV electron in a high voltage electron microscope at selected temperatures from 12 K to 1000 K. Secondly, conventional transmission electron microscopy was used to understand the production of helium bubbles in neutron irradiated boron carbide and their role in the generation of microcracks. Finally, the interaction between point defects and bubbles was also examined

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

    Science.gov (United States)

    Larionov, Yu V.

    2010-08-01

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

  18. Effects of point defect trapping and solute segregation on irradiation-induced swelling and creep

    International Nuclear Information System (INIS)

    Mansur, L.K.

    1978-01-01

    The theory of irradiation swelling and creep, generalized to include impurity trapping of point defects and impurity-induced changes in sink efficiencies for point defects, is reviewed. The mathematical framework is developed and significant results are described. These include the relation between vacancy and interstitial trapping and the effectiveness of trapping as compared to segregation-induced changes in sink efficiencies in modifying void nucleation, void growth, and creep. Current understanding is critically assessed. Several areas requiring further development are identified. In particular those given special attention are the treatment of nondilute solutions and the consequences of current uncertainties in fundamental materials properties whose importance has been identified using the theory

  19. 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

  20. Study of the point defects formed in cobalt by electron bombardment

    International Nuclear Information System (INIS)

    Sulpice, G.

    1968-12-01

    A study of the point defects formed in cobalt by electron bombardment is presented. The results are compared with those previously obtained for two other ferromagnetic metals of different structure, iron and nickel. In the first part we give a review of the literature concerning the creation of point defects, their contribution to resistivity and their annihilation mode in the three structure types. We then describe the experimental techniques adapted, in particular the study of the resistivity increase during a linear temperature rise. Our investigations concern the following, essential points : the observation of the successive annihilation stages of the point defects formed in pure cobalt, a study of the variations with respect to the doses and energy of the incident particles, and the determination of the annealing kinetics and the corresponding activation energies. The results are finally compared with the various models of point defect annihilation proposed for other metals: none of these interpretations is in perfect agreement with our results. In the case of cobalt we are thus led to modify the model proposed by our laboratory for iron an nickel. The difference between these three metals is explained by the anisotropic character of the cobalt matrix. (author) [fr

  1. Point defects and precipitation phenomena in Cu-Zn-Al alloys. A study by positrons annihilation

    International Nuclear Information System (INIS)

    Romero, R.; Salgueiro, W.; Somoza, A.; Ahlers, M.H.

    1990-01-01

    Monocrystalline phase Cu-Zn-Al samples in phase β (derived from a bcc structure) were treated with different homogenization thermal treatments, isothermal annealing, and tempering at different time intervals. In this way, point defects are fixed and gamma phase precipitation is induced. The evolution of this technique's characteristic parameters was followed with positron annihilation temporal spectroscopy at room temperature. Owing to the extreme sensitivity of positrons to defects like vacancies, it is possible to study the migration of these defects in detail. It can be seen that the presence of precipitates within the matrix phase modifies the annihilation parameters. Results are discussed as a function of the standard model for positron trapping by defects. (Author). 9 refs., 4 figs

  2. 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.

  3. Spectral dependence of point defect production by x rays in RbBr

    International Nuclear Information System (INIS)

    Brown, F.C.; Heald, S.M.; Jiang, D.; Brewe, D.L.; Kim, K.H.; Stern, E.A.

    1999-01-01

    F-center formation by monochromatic x rays has been studied above and below the bromine and rubidium K-absorption edges in crystals of RbBr. The x-ray beam from a double silicon crystal monochromator on an undulator at the Advanced Photon Source was used to produce these point defects, which were detected by a sensitive laser-induced luminescence method. Experiments were carried out over a wide range of monochromatic x-ray intensity, with emphasis on the nearly linear initial slope of defect formation with exposure. No significant increase in F-center formation efficiency was found upon crossing the bromine K edge, which indicates that additional Auger-cascade mechanisms do not appreciably add to the usual multiple ionization electron-hole recombination processes known to generate point defects. copyright 1999 The American Physical Society

  4. Influence of point defects' concentration on the ZnO matrix – a ...

    African Journals Online (AJOL)

    Numerical simulations of the effect of the presence of point defects in the matrix of ZnO were carried out using MATLAB computation procedure. The variation of impurity atom concentration with the energy gap was simulated. The plot obtained exhibited an exponential increase in energy gap with respect to the concentration ...

  5. Recent studies of point defects by Huang scattering of x rays

    International Nuclear Information System (INIS)

    Maeta, Hiroshi

    1977-01-01

    Huang scattering allows the measurements of the symmetry and strength of point defects produced by irradiations and constitutes a very sensitive method for observing the clustering that occurs during irradiations or annealings. In the present review, the principles and characteristics of the Huang scattering and recent investigations using this technique are described. [J.Cryst.Soc.Japan 19,231(1977)] (auth.)

  6. Trapping of point defects and segregation at the free surfaces of a metal sheet under irradiation

    International Nuclear Information System (INIS)

    Sarce, Alicia

    2003-01-01

    The migration of irradiation produced vacancies and interstitials to the free surfaces of a sheet of thickness d (pure metal and binary alloys AB of hcp structure) is calculated. For alloys, the irradiation temperature when no segregation exists (critical temperature) is obtained. The anisotropy of the diffusion of point defects in the hcp lattice is explicitly included in the calculations. (author)

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

    Science.gov (United States)

    Suh, Joonki

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Wróbel, J.S., E-mail: jan.wrobel@inmat.pw.edu.pl [Faculty of Materials Science and Engineering, Warsaw University of Technology, Woloska 141, 02-507 Warsaw (Poland); Nguyen-Manh, D.; Dudarev, S.L. [CCFE, Culham Science Centre, Abingdon, Oxon OX14 3DB (United Kingdom); Kurzydłowski, K.J. [Faculty of Materials Science and Engineering, Warsaw University of Technology, Woloska 141, 02-507 Warsaw (Poland)

    2017-02-15

    Highlights: • Properties of point defects depend on the local atomic environment. • As the degree of chemical order increases, the formation energies increase, too. • Relaxation volumes are larger for the more ordered structures. - Abstract: The properties of point defects in Fe-Cr-Ni alloys are investigated, using density functional theory (DFT), for two alloy compositions, Fe{sub 50}Cr{sub 25}Ni{sub 25} and Fe{sub 55}Cr{sub 15}Ni{sub 30}, assuming various degrees of short-range order. DFT-based Monte Carlo simulations are applied to explore short-range order parameters and generate representative structures of alloys. Chemical potentials for the relevant structures are estimated from the minimum of the substitutional energy at representative atoms sites. Vacancies and 〈1 0 0〉 dumbbells are introduced in the Fe{sub 2}CrNi intermetallic phase as well as in two Fe{sub 55}Cr{sub 15}Ni{sub 30} alloy structures: the disordered and short range-ordered structures, generated using Monte Carlo simulations at 2000 K and 300 K, respectively. Formation energies and relaxation volumes of defects as well as changes of magnetic moments caused by the presence of defects are investigated as functions of the local environment of a defect.

  9. Application of ENDOR-induced electron spin resonance to the study of point defects in solids

    International Nuclear Information System (INIS)

    Niklas, J.R.; Spaeth, J.M.

    1980-01-01

    The technique of ENDOR-induced ESR (EI-ESR) is applied to the investigation of several point defects in insulating crystals. It is shown that the lineshape of the EI-ESR spectrum depends on the ENDOR line used for the experiment. The EI-ESR technique allows the separation of overlapping ESR spectra in the presence of several defects. New applications are the selection of spin states and the determination of relative signs of spin-Hamiltonian parameters, the selection of centre orientations and the assignment of nuclei in complex ENDOR spectra, and the determination of quadrupole interactions which are not resolved in the ENDOR spectrum. (author)

  10. Fermi surface contours obtained from scanning tunneling microscope images around surface point defects

    International Nuclear Information System (INIS)

    Khotkevych-Sanina, N V; Kolesnichenko, Yu A; Van Ruitenbeek, J M

    2013-01-01

    We present a theoretical analysis of the standing wave patterns in scanning tunneling microscope (STM) images, which occur around surface point defects. We consider arbitrary dispersion relations for the surface states and calculate the conductance for a system containing a small-size tunnel contact and a surface impurity. We find rigorous theoretical relations between the interference patterns in the real-space STM images, their Fourier transforms and the Fermi contours of two-dimensional electrons. We propose a new method for reconstructing Fermi contours of surface electron states, directly from the real-space STM images around isolated surface defects. (paper)

  11. 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

  12. Electronic and ionic conductivities and point defects in ytterbium sesquioxide at high temperature

    International Nuclear Information System (INIS)

    Carpentier, J.-L.; Lebrun, A.; Perdu, F.; Tellier, P.

    1982-01-01

    From the study of complex impedance diagrams applied to a symmetric cell Pt-Yb 2 O 3 -Pt, the authors have shown the mixed character of electrical conduction within the ytterbium sesquioxide. The measurements were performed at thermodynamic equilibrium in the temperature range from 1423 to 1623 K and the partial pressure of oxygen range from 10 -12 to 1 atm. The variations of ionic and electronic conductivity as a function of Psub(O 2 ) were interpreted in terms of four different point defects in the general case of a Frenkel disorder. The relative contributions and the activation energies of conduction of these different defects were determined. (author)

  13. Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

    Science.gov (United States)

    Kadioglu, Yelda; Kilic, Sevket Berkay; Demirci, Salih; Aktürk, O. Üzengi; Aktürk, Ethem; Ciraci, Salim

    2017-12-01

    This paper reveals how the electronic structure, magnetic structure, and topological phase of two-dimensional (2D), single-layer structures of bismuth are modified by point defects. We first showed that a free-standing, single-layer, hexagonal structure of bismuth, named h-bismuthene, exhibits nontrivial band topology. We then investigated interactions between single foreign adatoms and bismuthene structures, which comprise stability, bonding, electronic structure, and magnetic structures. Localized states in diverse locations of the band gap and resonant states in band continua of bismuthene are induced upon the adsorption of different adatoms, which modify electronic and magnetic properties. Specific adatoms result in reconstruction around the adsorption site. Single vacancies and divacancies can form readily in bismuthene structures and remain stable at high temperatures. Through rebondings, Stone-Whales-type defects are constructed by divacancies, which transform into a large hole at high temperature. Like adsorbed adatoms, vacancies induce also localized gap states, which can be eliminated through rebondings in divacancies. We also showed that not only the optical and magnetic properties, but also the topological features of pristine h-bismuthene can be modified by point defects. The modification of the topological features depends on the energies of localized states and also on the strength of coupling between point defects.

  14. The effect of correlated and point defects on the vortex lattice melting transition in single-crystal YBa2Cu3O7-δ

    International Nuclear Information System (INIS)

    Kwok, W.K.; Fendrich, J.; Fleshler, S.; Welp, U.; Downey, J.; Crabtree, G.W.; Giapintzakis, J.

    1994-01-01

    The vortex melting transition T m in several untwinned and twinned crystals is measured resistively in fields up to 8T. A Lindemann criterion for vortex lattice melting is obtained in addition to a sharp hysteresis in the magnetoresistance at B m supporting a first-order phase transition. The anisotropy of twin boundary pinning and its reduction of the 'kink' in ρ(T) associated with the first-order melting transition is discussed in samples with very dilute twin boundaries. We also report on the direct suppression of the the melting transition by intrinsic pinning for H parallel ab and by electron-irradiation-induced point defects. (orig.)

  15. The effect of correlated and point defects on the vortex lattice melting transition in single crystal YBa2Cu3O7-δ

    International Nuclear Information System (INIS)

    Kwok, W.K.; Fleshler, S.; Welp, U.; Downey, J.; Crabtree, G.W.; Fendrich, J. Giapintzakis, J.

    1993-08-01

    The vortex melting transition T m in several untwinned and twinned crystals measured resistively in fields up to 8 Tesla. A Lindemann criterion for vortex lattice melting is obtained in addition to a sharp hysteresis in the magnetoresistance at B m supporting a first order phase transition. The anisotropy of twin boundary pinning and its reduction of the ''kink'' in ρ(T) associated with the first order melting transition is discussed in samples with very dilute twin boundaries. We also report on direct suppression of melting transition by intrinsic pinning for H parallel ab and by electron-irradiation-induced point defects

  16. Introduction and recovery of point defects in electron-irradiated ZnO

    International Nuclear Information System (INIS)

    Tuomisto, F.; Saarinen, K.; Look, D.C.; Farlow, G.C.

    2005-01-01

    We have used positron annihilation spectroscopy to study the introduction and recovery of point defects in electron-irradiated n-type ZnO. The irradiation (E el =2 MeV, fluence 6x10 17 cm -2 ) was performed at room temperature, and isochronal annealings were performed from 300 to 600 K. In addition, monochromatic illumination of the samples during low-temperature positron measurements was used in identification of the defects. We distinguish two kinds of vacancy defects: the Zn and O vacancies, which are either isolated or belong to defect complexes. In addition, we observe negative-ion-type defects, which are attributed to O interstitials or O antisites. The Zn vacancies and negative ions act as compensating centers and are introduced at a concentration [V Zn ]≅c ion ≅2x10 16 cm -3 . The O vacancies are introduced at a 10-times-larger concentration [V O ]≅3x10 17 cm -3 and are suggested to be isolated. The O vacancies are observed as neutral at low temperatures, and an ionization energy of 100 meV could be fitted with the help of temperature-dependent Hall data, thus indicating their deep donor character. The irradiation-induced defects fully recover after the annealing at 600 K, in good agreement with electrical measurements. The Zn vacancies recover in two separate stages, indicating that the Zn vacancies are parts of two different defect complexes. The O vacancies anneal simultaneously with the Zn vacancies at the later stage, with an activation energy of E V,O m =1.8±0.1 eV. The negative ions anneal out between the two annealing stages of the vacancies

  17. Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

    International Nuclear Information System (INIS)

    Ersan, Fatih; Gökçe, Aytaç Gürhan; Aktürk, Ethem

    2016-01-01

    Highlights: • Semiconductor GeC turns into metal by introducing a carbon vacancy. • Semiconductor GeC becomes half-metal by a single Ge vacancy. • Band gap value of GeC system can be tuned in the range of 0.308–1.738 eV by antisite or Stone–Wales defects. - Abstract: On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge↔C antisites and the Stone–Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone–Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 μ_B) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy.

  18. Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Ersan, Fatih [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Gökçe, Aytaç Gürhan [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Department of Physics, Dokuz Eylül University, 35160 İzmir (Turkey); Aktürk, Ethem, E-mail: ethem.akturk@adu.edu.tr [Department of Physics, Adnan Menderes University, 09100 Aydın (Turkey); Nanotechnology Application and Research Center, Adnan Menderes University, 09100 Aydın (Turkey)

    2016-12-15

    Highlights: • Semiconductor GeC turns into metal by introducing a carbon vacancy. • Semiconductor GeC becomes half-metal by a single Ge vacancy. • Band gap value of GeC system can be tuned in the range of 0.308–1.738 eV by antisite or Stone–Wales defects. - Abstract: On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge↔C antisites and the Stone–Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone–Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 μ{sub B}) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy.

  19. Fundamental investigation of point defect interactions in FE-CR alloys

    International Nuclear Information System (INIS)

    Wirth, B.D.; Lee, H.J.; Wong, K.

    2008-01-01

    Full text of publication follows. Fe-Cr alloys are a leading candidate material for structural applications in Generation TV and fusion reactors, and there is a relatively large database on their irradiation performance. However, complete understanding of the response of Fe-Cr alloys to intermediate-to-high temperature irradiation, including the radiation induced segregation of Cr, requires knowledge of point defect and point defect cluster interactions with Cr solute atoms and impurities. We present results from a hierarchical multi-scale modelling approach of defect cluster behaviour in Fe-Cr alloys. The modelling includes ab initio electronic structure calculations performed using the VASP code with projector-augmented electron wave functions using PBE pseudo-potentials and a collinear treatment of magnetic spins, molecular dynamics using semi-empirical Finnic-Sinclair type potentials, and kinetic Monte Carlo simulations of coupled defect and Cr transport responsible for microstructural evolution. The modelling results are compared to experimental observations in both binary Fe-Cr and more complex ferritic-martensitic alloys, and provide a basis for understanding a dislocation loop evolution and the observations of Cr enrichment and depletion at grain boundaries in various irradiation experiments. (authors)

  20. Thermodynamics of diffusion under pressure and stress: Relation to point defect mechanisms

    International Nuclear Information System (INIS)

    Aziz, M.J.

    1997-01-01

    A thermodynamic formalism is developed for illuminating the predominant point defect mechanism of self- and impurity diffusion in silicon and is used to provide a rigorous basis for point defect-based interpretation of diffusion experiments in biaxially strained epitaxial layers in the Si endash Ge system. A specific combination of the hydrostatic and biaxial stress dependences of the diffusivity is ±1 times the atomic volume, depending upon whether the predominant mechanism involves vacancies or interstitials. Experimental results for Sb diffusion in biaxially strained Si endash Ge films and ab initio calculations of the activation volume for Sb diffusion by a vacancy mechanism are in quantitative agreement with no free parameters. Key parameters are identified that must be measured or calculated for a quantitative test of interstitial-based mechanisms. copyright 1997 American Institute of Physics

  1. High angle grain boundaries as sources or sinks for point defects

    Energy Technology Data Exchange (ETDEWEB)

    Balluffi, R.W.

    1979-09-01

    A secondary grain boundary dislocation climb model for high angle grain boundaries as sources/sinks for point defects is described in the light of recent advances in our knowledge of grain boundary structure. Experimental results are reviewed and are then compared with the expected behavior of the proposed model. Reasonably good consistency is found at the level of our present understanding of the subject. However, several gaps in our present knowledge still exist, and these are identified and discussed briefly.

  2. Simulation of the accumulation kinetics for radiation point defects in a metals with impurity

    International Nuclear Information System (INIS)

    Iskakov, B.M.; Nurova, A.B.

    2001-01-01

    In the work a kinetics of vacancies (V) and interstitial atoms (IA) accumulation for cases when the V and IA are recombining with each other, absorbing by drain and capturing by impurity atoms has been simulated. The differential equations system numerical solution was carried out by the Runge-Kutta method. The dynamical equilibrium time achievement for the point radiation defects accumulation process in the metal with impurity is considered

  3. The effect of point defects on ferroelastic phase transition of lanthanum-doped calcium titanate ceramics

    International Nuclear Information System (INIS)

    Ni, Yan; Zhang, Zhen; Wang, Dong; Wang, Yu; Ren, Xiaobing

    2013-01-01

    Highlights: ► The effect of point defects on phase transitions in Ca (1−x) La 2x/3 TiO 3 was studied. ► When x = 0.45, normal ferroelastic phase transition happens. ► When x = 0.7, a “glassy-like” frozen process appears. ► Point defects weaken the thermodynamic stability of ferroelastic phase. ► Point defects induce a “glassy-like” frozen process. -- Abstract: In the present paper, La-doped CaTiO 3 is studied to investigate the effect of point defects on ferroelastic phase transition of the ceramics. The dynamic mechanical measurements show that the transition temperature of the orthorhombic to tetragonal phase transition of Ca (1−x) La 2x/3 TiO 3 decreases with increasing dopant (La) concentration x. The samples with the dopant content of x = 0.45 and 0.7 exhibit different structure evolution features during their transition processes as revealed by in situ powder X-ray diffraction (XRD) measurement. Moreover, when x = 0.7, the storage modulus shows a frequency-dependent minimum at T g , which can be well fitted with the Vogel–Fulcher relation, and the corresponding internal friction also exhibits a frequency-dependent peak within the same temperature regime. These results thus indicate that doping La suppresses ferroelastic phase transition in CaTiO 3 and induces a “glassy-like” behavior in Ca (1−x) La 2x/3 TiO 3 , which is similar to “strain glass” in Ni-doped Ti 50−x Ni 50+x

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

    OpenAIRE

    Wang, Gaoxue; Pandey, Ravindra; Karna, Shashi P.

    2015-01-01

    Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic properties of phosphorene using density functional theory. The surface adatoms considered are B, C, N, O and F with a [He] core electronic configuration. Our calculations show that B and C, with electronegativity close to P, prefer to break the sp3 bonds of pho...

  5. Characterisation of point defects in SiC by microscopic optical spectroscopy

    International Nuclear Information System (INIS)

    Evans, G.A.

    2001-09-01

    Defects have a dramatic effect on the properties of semiconductors. In SiC, intrinsic defects can be introduced during growth or device-processing steps such as implantation. In this work electron irradiation has been used for the controlled generation of defects in SiC. The irradiated material has been annealed and subsequent low temperature photoluminescence (LTPL) measurements have been performed. A key element in this work has been the ability to perform both the irradiation and characterisation on a microscopic scale. These results have allowed a variety of new optical centres to be discovered, and have also significantly enhanced the pool of knowledge about other defect centres. Utilising low voltage irradiations has enabled the electron irradiation voltage displacement thresholds for Carbon and Silicon displacements to be investigated. In 4H-SiC the electron irradiation voltage displacement thresholds were found to be 88kV for C displacement and 225kV for Si displacement. A large number of previously unreported luminescence features have been measured in 4H, 6H and 15R-SiC material. The criteria used for comparison are the voltage threshold, annealing characteristics, spatial distribution with respect to the irradiated region, and the characteristics of associated local modes and vibronic structures. Compelling evidence has been found to support the assignment of centres in 4H and 6H-SiC to a C-C dumbbell split interstitial defect. Two high energy local modes at 133meV and 180meV are associated with these centres. In 13 C enriched 6H-SiC material the 180meV local mode splits into three components whilst the 133meV local mode splits into two components. This splitting is interpreted as being caused by isotopic substitutions between the components of the C-C dumbbell. The high energy local mode corresponds to the bonding between the two constituent atoms of the dumbbell whilst the low energy local mode is associated with the bonding between either a C 13 or 12

  6. Correlation of point defects in CdZnTe with charge transport:application to room-temperature x-ray and gamma-ray. Final Technical Report

    International Nuclear Information System (INIS)

    Giles, Nancy C.

    2003-01-01

    The primary goal of this project has been to characterize and identify point defects in CdZnTe. There are two experimental focus areas: (1) photoluminescence and EPR. Results are compared with radiation detector performance. Applications requiring room-temperature x-ray and gamma-ray detectors are rapidly increasing and now include nuclear medicine, space sciences, national security, environmental remediation, nonproliferation inspections, etc. To meet these needs, a new generation of detectors based on single crystals of cadmium zinc telluride (Cd 1-x Zn x Te) is being developed. This semiconductor material possesses many desirable detector properties, such as constituent atoms with high atomic number (Z), a sufficiently large band gap to minimize leakage currents at room temperature, and high intrinsic mobility-lifetime (p) products for electrons and holes. However, despite the tremendous promise of this material, problems clearly exist. CdZnTe crystals are difficult to grow in large sizes and with ultra-high purity. There is a need to further lower the leakage currents in detector-grade material and also to increase the efficiency of charge collection. In general, all aspects of carrier trapping in this material must be understood and minimized. Point defects are a primary reason CdZnTe crystals have not yet reached their expected levels of performance. Thus, a better understanding of the role of point defects and the larger microstructure defects on the transport of electrons and holes will lead to improved detector-grade CdZnTe. The primary goal of this project has been to characterize and identify point defects (e.g., impurities, vacancies, vacancy-impurity complexes, etc.) in CdZnTe and determine the mechanisms by which these defects influence the carrier μτ products. Special attention is given to the role of shallow donors, shallow acceptors, and deeper acceptors. There are two experimental focus areas in the project: (1) liquid-helium photoluminescence

  7. Point-Defect Nature of the Ultraviolet Absorption Band in AlN

    Science.gov (United States)

    Alden, D.; Harris, J. S.; Bryan, Z.; Baker, J. N.; Reddy, P.; Mita, S.; Callsen, G.; Hoffmann, A.; Irving, D. L.; Collazo, R.; Sitar, Z.

    2018-05-01

    We present an approach where point defects and defect complexes are identified using power-dependent photoluminescence excitation spectroscopy, impurity data from SIMS, and density-functional-theory (DFT)-based calculations accounting for the total charge balance in the crystal. Employing the capabilities of such an experimental computational approach, in this work, the ultraviolet-C absorption band at 4.7 eV, as well as the 2.7- and 3.9-eV luminescence bands in AlN single crystals grown via physical vapor transport (PVT) are studied in detail. Photoluminescence excitation spectroscopy measurements demonstrate the relationship between the defect luminescent bands centered at 3.9 and 2.7 eV to the commonly observed absorption band centered at 4.7 eV. Accordingly, the thermodynamic transition energy for the absorption band at 4.7 eV and the luminescence band at 3.9 eV is estimated at 4.2 eV, in agreement with the thermodynamic transition energy for the CN- point defect. Finally, the 2.7-eV PL band is the result of a donor-acceptor pair transition between the VN and CN point defects since nitrogen vacancies are predicted to be present in the crystal in concentrations similar to carbon-employing charge-balance-constrained DFT calculations. Power-dependent photoluminescence measurements reveal the presence of the deep donor state with a thermodynamic transition energy of 5.0 eV, which we hypothesize to be nitrogen vacancies in agreement with predictions based on theory. The charge state, concentration, and type of impurities in the crystal are calculated considering a fixed amount of impurities and using a DFT-based defect solver, which considers their respective formation energies and the total charge balance in the crystal. The presented results show that nitrogen vacancies are the most likely candidate for the deep donor state involved in the donor-acceptor pair transition with peak emission at 2.7 eV for the conditions relevant to PVT growth.

  8. Compact point-detection fluorescence spectroscopy system for quantifying intrinsic fluorescence redox ratio in brain cancer diagnostics

    Science.gov (United States)

    Liu, Quan; Grant, Gerald; Li, Jianjun; Zhang, Yan; Hu, Fangyao; Li, Shuqin; Wilson, Christy; Chen, Kui; Bigner, Darell; Vo-Dinh, Tuan

    2011-03-01

    We report the development of a compact point-detection fluorescence spectroscopy system and two data analysis methods to quantify the intrinsic fluorescence redox ratio and diagnose brain cancer in an orthotopic brain tumor rat model. Our system employs one compact cw diode laser (407 nm) to excite two primary endogenous fluorophores, reduced nicotinamide adenine dinucleotide, and flavin adenine dinucleotide. The spectra were first analyzed using a spectral filtering modulation method developed previously to derive the intrinsic fluorescence redox ratio, which has the advantages of insensitivty to optical coupling and rapid data acquisition and analysis. This method represents a convenient and rapid alternative for achieving intrinsic fluorescence-based redox measurements as compared to those complicated model-based methods. It is worth noting that the method can also extract total hemoglobin concentration at the same time but only if the emission path length of fluorescence light, which depends on the illumination and collection geometry of the optical probe, is long enough so that the effect of absorption on fluorescence intensity due to hemoglobin is significant. Then a multivariate method was used to statistically classify normal tissues and tumors. Although the first method offers quantitative tissue metabolism information, the second method provides high overall classification accuracy. The two methods provide complementary capabilities for understanding cancer development and noninvasively diagnosing brain cancer. The results of our study suggest that this portable system can be potentially used to demarcate the elusive boundary between a brain tumor and the surrounding normal tissue during surgical resection.

  9. Contribution to the study of point defects formed in nickel by electron bombardment

    International Nuclear Information System (INIS)

    Oddou, J.L.

    1968-12-01

    After a short account of the experimental techniques employed in our studies, the experimental results obtained on pure nickel samples are exposed. The apparition of the successive annihilation stages of point defects created by electron bombardment is established by isochronal heat treatments: the annihilation kinetics and the corresponding activation energies are determined. The effect of the incident particle doses is also studied. The experimental results are then compared with R.A. Johnson's theoretical calculations of the stability and the migration of point defects in nickel, and taking into account the results obtained by Peretto in magnetic after effect measurements. This leads us to a model in good agreement with calculations and experiment for the first stages. In a second chapter the behaviour of nickel doped by certain impurities is studied. First, the results concerning the rate of increase of resistivity (function of sample purity) is investigated. Two possible explanations of the observed phenomenon are proposed: either a deviation with respect to Mathiessen's law, or an increase of the number of defects formed in the presence of impurity atoms. Finally, a study of the resistivity recovery of the doped samples permits us to suggest an order of magnitude for the binding energy interstitial/impurity atom in the nickel matrix. (author) [fr

  10. Investigation of point defects diffusion in bcc uranium and U–Mo alloys

    International Nuclear Information System (INIS)

    Smirnova, D.E.; Kuksin, A.Yu.; Starikov, S.V.

    2015-01-01

    We present results of investigation of point defects formation and diffusion in pure γ-U and γ-U–Mo fuel alloys. The study was performed using molecular dynamics simulation with the different interatomic potentials. The point defects formation and migration energies were estimated for bcc γ-U and U–9 wt.%Mo alloy. The calculated diffusivities of atoms via defects are provided for pure γ-U and for the alloy components. Analysis of simulation results shows that self-interstitial atoms play a leading role in the self-diffusion processes in the materials studied. This fact can explain a remarkably high self-diffusion mobility observed experimentally for γ-U. The self-diffusion coefficients in γ-U calculated in this assumption agree with the data measured experimentally. It is shown that alloying of γ-U with Mo increase formation energy for self-interstitial atoms and decelerate their mobility. These changes lead to decrease of self-diffusion coefficients in U–Mo alloy compared to pure U

  11. Electron radiation damage of metals and nature of point defects by high voltage electron microscopy

    International Nuclear Information System (INIS)

    Kiritani, M.

    1975-01-01

    The formation of point defect clusters by electron irradiation in a variety of metals (Al, Au, Cu, Fe, Ni, Mo, Pt, W) in a wide range of temperatures 10 to 1000 0 K are observed. A unified explanation is given for their nucleation and growth from the viewpoint of the migration and interaction of point defects. The effect of free surfaces and other permanent sinks are examined. Analysis of the systematic variation of the nucleation of interstitial clustered defects lead to confirm the free migration of interstitials with fairly small activation energies. Their apparent values obtained from the impurity sensitive nucleation at medium temperatures are 0.08 (Al), 0.19 (Au), 0.26 (Fe), 0.18 (Mo) and 0.21 eV (W), and their values obtained from low temperature irradiation are 0.03 (Al), 0.04 (Au) and 0.05 eV (Mo). The trapping of interstitials by foreign atoms and heterogeneous effects on nucleation of interstitial clusters are discussed

  12. Nonlinear electron-density distribution around point defects in simple metals. I. Formulation

    International Nuclear Information System (INIS)

    Gupta, A.K.; Jena, P.; Singwi, K.S.

    1978-01-01

    Modification, which is exact in the limit of long wavelength, of the nonlinear theory of Sjoelander and Stott of electron distribution around point defects is given. This modification consists in writing a nonlinear integral equations for the Fourier transform γ 12 (q) of the induced charge density surrounding the point defect, which includes a term involving the density derivative of γ 12 (q). A generalization of the Pauli-Feynman coupling-constant-integration method, together with the Kohn-Sham formalism, is used to exactly determine the coefficient of this derivative term in the long-wavelength limit. The theory is then used to calculate electron-density profiles around a vacancy, an eight-atom void, and a point ion. The results are compared with those of (i) a linear theory, (ii) Sjoelander-Stott theory, and (iii) a fully self-consistent calculation based on the density-functional formalism of Kohn and Sham. It is found that in the case of a vacancy, the results of the present theory are in very good agreement with those based on Kohn-Sham formalism, whereas in the case of a singular attractive potential of a proton, the results are quite poor in the vicinity of the proton, but much better for larger distances. A critical discussion of the theory vis a vis the Kohn-Sham formalism is also given. Some applications of the theory are pointed out

  13. Point defects and irradiation in oxides: simulations at the atomic scale

    International Nuclear Information System (INIS)

    Crocombette, J.P.

    2005-11-01

    The author gives an overview of his research activity since 1995. This activity concerns research in materials science, and more particularly the ageing of oxides present in the nuclear industry, or more generally, the evolution of these materials under irradiation. The first part deals with the investigation of point defects, and more particularly of the structures and energies of these defects. The author discusses results obtained on uranium dioxide, on amorphous silica, and on the solution of oxygen in silver. The second part deals with irradiation-induced damages in crystalline matrices storing radioactive actinides, and more particularly with the effect of alpha disintegration decay nuclei which are the main sources of long term irradiation in these materials

  14. Impurity diffusion, point defect engineering, and surface/interface passivation in germanium

    KAUST Repository

    Chroneos, Alexander I.

    2012-01-26

    In recent years germanium has been emerging as a mainstream material that could have important applications in the microelectronics industry. The principle aim of this study is to review investigations of the diffusion of technologically important p- and n-type dopants as well as surface and interface passivation issues in germanium. The diffusion of impurities in germanium is interrelated to the formation of clusters whenever possible, and possibilities for point defect engineering are discussed in view of recent results. The importance of electrically active defects on the Ge surface and interfaces is addressed considering strategies to suppress them and to passivate the surfaces/interfaces, bearing in mind their importance for advanced devices. © 2012 by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Intrinsic low pass filtering improves signal-to-noise ratio in critical-point flexure biosensors

    International Nuclear Information System (INIS)

    Jain, Ankit; Alam, Muhammad Ashraful

    2014-01-01

    A flexure biosensor consists of a suspended beam and a fixed bottom electrode. The adsorption of the target biomolecules on the beam changes its stiffness and results in change of beam's deflection. It is now well established that the sensitivity of sensor is maximized close to the pull-in instability point, where effective stiffness of the beam vanishes. The question: “Do the signal-to-noise ratio (SNR) and the limit-of-detection (LOD) also improve close to the instability point?”, however remains unanswered. In this article, we systematically analyze the noise response to evaluate SNR and establish LOD of critical-point flexure sensors. We find that a flexure sensor acts like an effective low pass filter close to the instability point due to its relatively small resonance frequency, and rejects high frequency noise, leading to improved SNR and LOD. We believe that our conclusions should establish the uniqueness and the technological relevance of critical-point biosensors.

  16. The intrinsic crossing point of the magnetization vs. temperature curves in superconducting cuprates in the high-magnetic-field limit

    International Nuclear Information System (INIS)

    Mosqueira, J.; Torron, C.; Veira, J.A.; Vidal, F.

    1998-01-01

    The crossing point of the magnetization vs. temperature curves that appears below T c in highly anisotropic superconducting cuprates was measured in different compounds, with a different number, N, of superconducting CuO 2 layers per periodicity length, s, and also with different values of s. By correcting the measurements from different extrinsic inhomogeneity effects through the Meissner fraction, it is demonstrated experimentally for the first time that in the high-magnetic-field limit the intrinsic crossing point may be explained at a quantitative level in terms of the Tesanovic and coworkers approach based on thermal fluctuations of quasi-2D vortices (pancakes), with an effective periodicity length equal to s, independently of N. (orig.)

  17. 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).

  18. Transformation of point defects under annealing of neutron-irradiated Si and Si:Ge

    International Nuclear Information System (INIS)

    Pomozov, Yu.V.; Khirunenko, L.I.; Shakhovtsev, V.I.; Yashnik, V.I.

    1990-01-01

    Transformation of point radiation defects under isochronous annealing of neurton-irradaited Si and Si:Ge is studied. It is determined, that occurence of several new centers which produce A-centre range absorption bands is observed at annealing within 423-493 K temperature range. It is shown that vacancy and oxygen are included in the centers composition. It is found that VO centre transformation into VO 2 at annealing occurs via intermediate stage in contrast to that occuring in electron-irradiated crystals via VO direct diffusion to interstitial oxygen. Transformation of centers under Si ansd Si:Ge annealing occurs similarly

  19. Numerical simulation of a metal corrosion for a point defect for a organic protection layer

    International Nuclear Information System (INIS)

    Vautrin-Ul, Ch.; Chausse, A.; Stafiej, J.; Badiali, J.P.

    2005-01-01

    The safety of radioactive wastes disposal requires a big knowledge on their aging facing a corrosive environment. The corrosion is a complex phenomenon which implies many processes bound to the physic and the chemistry of the system. This approach proposes, from a little number of simple processes, numerical simulation which will define theses complex phenomenon. The presented model is a 2 dimension model at a mesoscopic scale and based on cellular automates. It allows the simulation of a metal evolution, protected by a polymer layer and in contact at one point with a corrosive media at a defect of the layer. (A.L.B.)

  20. First-principles study of point defects in solar cell semiconductor CuI

    International Nuclear Information System (INIS)

    Chen, Hui; Wang, Chong-Yu; Wang, Jian-Tao; Wu, Ying; Zhou, Shao-Xiong

    2013-01-01

    Hybrid density functional theory is used to study the formation energies and transition levels of point defects V Cu , V I , I Cu , Cu I , and O I in CuI. It is shown that the Heyd–Scuseria–Ernzerhof (HSE06) method can accurately describe the band gap of bulk CuI. As a solar cell material, we find that p-type semiconductor CuI can be obtained under the iodine-rich and copper-poor conditions. Our results are in good agreement with experiment and provide an excellent account for tuning the structural and electronic properties of CuI

  1. Atomistic simulation of the point defects in B2-type MoTa alloy

    International Nuclear Information System (INIS)

    Zhang Jianmin; Wang Fang; Xu Kewei; Ji, Vincent

    2009-01-01

    The formation and migration mechanisms of three different point defects (mono-vacancy, anti-site defect and interstitial atom) in B 2 -type MoTa alloy have been investigated by combining molecular dynamics (MD) simulation with modified analytic embedded-atom method (MAEAM). From minimization of the formation energy, we find that the anti-site defects Mo Ta and Ta Mo are easier to form than Mo and Ta mono-vacancies, while Mo and Ta interstitial atoms are difficult to form in the alloy. In six migration mechanisms of Mo and Ta mono-vacancies, one nearest-neighbor jump (1NNJ) is the most favorable due to its lowest activation and migration energies, but it will cause a disorder in the alloy. One next-nearest-neighbor jump (1NNNJ) and one third-nearest-neighbor jump (1TNNJ) can maintain the ordered property of the alloy but require higher activation and migration energies, so the 1NNNJ and 1TNNJ should be replaced by straight [1 0 0] six nearest-neighbor cyclic jumps (S[1 0 0]6NNCJ) or bent [1 0 0] six nearest-neighbor cyclic jumps (B[1 0 0]6NNCJ) and [1 1 0] six nearest-neighbor cyclic jumps ([1 1 0]6NNCJ), respectively. Although the migrations of Mo and Ta interstitial atoms need much lower energy than Mo and Ta mono-vacancies, they are not main migration mechanisms due to difficult to form in the alloy.

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

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Xiang-Yang [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Stanek, Christopher Richard [Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Andersson, Anders David Ragnar [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2015-07-21

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

  3. Statistical thermodynamics -- A tool for understanding point defects in intermetallic compounds

    International Nuclear Information System (INIS)

    Ipser, H.; Krachler, R.

    1996-01-01

    The principles of the derivation of statistical-thermodynamic models to interpret the compositional variation of thermodynamic properties in non-stoichiometric intermetallic compounds are discussed. Two types of models are distinguished: the Bragg-Williams type, where the total energy of the crystal is taken as the sum of the interaction energies of all nearest-neighbor pairs of atoms, and the Wagner-Schottky type, where the internal energy, the volume, and the vibrational entropy of the crystal are assumed to be linear functions of the numbers of atoms or vacancies on the different sublattices. A Wagner-Schottky type model is used for the description of two examples with different crystal structures: for β'-FeAl (with B2-structure) defect concentrations and their variation with composition are derived from the results of measurements of the aluminum vapor pressure, the resulting values are compared with results of other independent experimental methods; for Rh 3 Te 4 (with an NiAs-derivative structure) the defect mechanism responsible for non-stoichiometry is worked out by application of a theoretical model to the results of tellurium vapor pressure measurements. In addition it is shown that the shape of the activity curve indicates a certain sequence of superstructures. In principle, there are no limitations to the application of statistical thermodynamics to experimental thermodynamic data as long as these are available with sufficient accuracy, and as long as it is ensured that the distribution of the point defects is truly random, i.e. that there are no aggregates of defects

  4. Complex Interaction Mechanisms between Dislocations and Point Defects Studied in Pure Aluminium by a Two-Wave Acoustic Coupling Technique

    Science.gov (United States)

    Bremnes, O.; Progin, O.; Gremaud, G.; Benoit, W.

    1997-04-01

    Ultrasonic experiments using a two-wave coupling technique were performed on 99.999% pure Al in order to study the interaction mechanisms occurring between dislocations and point defects. The coupling technique consists in measuring the attenuation of ultrasonic waves during low-frequency stress cycles (t). One obtains closed curves () called signatures whose shape and evolution are characteristic of the interaction mechanism controlling the low-frequency dislocation motion. The signatures observed were attributed to the interaction of the dislocations with extrinsic point defects. A new interpretation of the evolution of the signatures measured below 200 K with respect to temperature and stress frequency had to be established: they are linked to depinning of immobile point defects, whereas a thermally activated depinning mechanism does not fit the observations. The signatures measured between 200 and 370 K were interpreted as dragging and depinning of extrinsic point defects which are increasingly mobile with temperature.

  5. Quantification of Valleys of Randomly Textured Substrates as a Function of Opening Angle: Correlation to the Defect Density in Intrinsic nc-Si:H.

    Science.gov (United States)

    Kim, Do Yun; Hänni, Simon; Schüttauf, Jan-Willem; van Swaaij, René A C M M; Zeman, Miro

    2016-08-17

    Optical and electrical properties of hydrogenated nanocrystalline silicon (nc-Si:H) solar cells are strongly influenced by the morphology of underlying substrates. By texturing the substrates, the photogenerated current of nc-Si:H solar cells can increase due to enhanced light scattering. These textured substrates are, however, often incompatible with defect-less nc-Si:H growth resulting in lower Voc and FF. In this study we investigate the correlation between the substrate morphology, the nc-Si:H solar-cell performance, and the defect density in the intrinsic layer of the solar cells (i-nc-Si:H). Statistical surface parameters representing the substrate morphology do not show a strong correlation with the solar-cell parameters. Thus, we first quantify the line density of potentially defective valleys of randomly textured ZnO substrates where the opening angle is smaller than 130° (ρdrops. It is also observed that ρdefect increases following a power law dependence of ρ<130. This result is attributed to more frequently formed defective regions for substrates having higher ρ<130.

  6. Structural peculiarities and point defects of bulk-ZnO single crystals

    International Nuclear Information System (INIS)

    Kaurova, I.A.; Kuz’micheva, G.M.; Rybakov, V.B.; Cousson, A.; Gayvoronsky, V.Ya.

    2014-01-01

    Highlights: • ZnO single crystals of different color were grown by the hydrothermal method. • Point defects in ZnO have been firstly investigated by neutron diffraction. • Presence of additional reflections caused by kinetic growth effects was revealed. • The relationship between the color and zinc and oxygen vacancies was found. • Photoinduced variation of transmittance versus the CW laser intensity was analyzed. - Abstract: ZnO single crystals are related to promising direct wide band gap semiconductor materials belonging to the A II B VI type of compounds with wurtzite structure. “Unintentional” n-type conductivity in ZnO may be caused by zinc and oxygen vacancies, and interstitial zinc atoms. To date, the comprehensive structural investigation and analysis of point defects in ZnO is absent in literature. Green, light green and almost colorless ZnO single crystals grown by the hydrothermal method in concentrated alkali solutions 4M(KOH) + 1M(LiOH) + 0.1M(NH 4 OH) on monohedral seeds [0 0 0 1] at crystallization temperatures in the range of 330–350 °C and pressures in the range of 30–50 MPa have been firstly investigated by neutron diffraction. It was revealed the presence of additional reflections (∼12–∼16%) for all the crystals caused by kinetic growth effects that give grounds to assign them to the space group P3 rather than to P6 3 mc. Analysis of the refined compositions together with the color of ZnO crystals does not rule out the relationship between the color and vacancies in the zinc and oxygen positions whose concentration decreases with the discoloration of the samples. The analysis of the photoinduced variation of the total and on-axis transmittance versus the CW laser intensity showed that the colored samples have profound deep defects related to oxygen vacancies

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

    Energy Technology Data Exchange (ETDEWEB)

    Kamiyama, Eiji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja-shi, Okayama-ken 719-1197 (Japan); GlobalWafers Japan Co., Ltd., 30 Soya, Hadano, Kanagawa, 257-8566 (Japan); Vanhellemont, Jan [Department of Solid State Sciences, Ghent University, Krijgslaan 281-S1, Ghent B-9000 (Belgium); Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja-shi, Okayama-ken 719-1197 (Japan)

    2015-01-15

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

  8. Study of a radiation point defects ensemble in thin GaAs layers implanted by Be+ and Se+ ions

    International Nuclear Information System (INIS)

    Shcherbachev, K.D.; Bublik, V.T.; Kuripyatnik, A.V.; Yurchuk, S.Yu.

    2001-01-01

    The behaviour of a radiation point defects ensemble in SI-GaAs(100) wafers implanted by Be + (a dose of 1x10 14 at/cm 2 , an energy of 50 and 150 keV) and Se + (a dose of 5x10 14 at/cm 2 , an energy of 150, 180 and 240 keV) ions are studied by a triple-crystal diffractometry method. The strain profile and a number of residual radiation point defects are shown to be determined by defects annihilation, their sink to the surface and rechanneling during the implantation [ru

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

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, Jared M.; Im, Soohyun; Windl, Wolfgang; Hwang, Jinwoo, E-mail: hwang.458@osu.edu

    2017-01-15

    We propose a new scanning transmission electron microscopy (STEM) technique that can realize the three-dimensional (3D) characterization of vacancies, lighter and heavier dopants with high precision. Using multislice STEM imaging and diffraction simulations of β-Ga{sub 2}O{sub 3} and SrTiO{sub 3}, we show that selecting a small range of low scattering angles can make the contrast of the defect-containing atomic columns substantially more depth-dependent. The origin of the depth-dependence is the de-channeling of electrons due to the existence of a point defect in the atomic column, which creates extra “ripples” at low scattering angles. The highest contrast of the point defect can be achieved when the de-channeling signal is captured using the 20–40 mrad detection angle range. The effect of sample thickness, crystal orientation, local strain, probe convergence angle, and experimental uncertainty to the depth-dependent contrast of the point defect will also be discussed. The proposed technique therefore opens new possibilities for highly precise 3D structural characterization of individual point defects in functional materials. - Highlights: • A new electron microscopy technique that can visualize 3D position of point defect is proposed. • The technique relies on the electron de-channeling signals at low scattering angles. • The technique enables precise determination of the depth of vacancies and lighter impurity atoms.

  10. Peculiarities of the point radiation defects accumulation in the fine- and ultra-disperse metallic media

    International Nuclear Information System (INIS)

    Aliev, B.A.; Zajkin, Yu.A.; Potapov, A.S.

    2004-01-01

    Fine-dispersive powders are a samples of solid systems. In which under irradiation the particle surface layers defect structure changes and has mostly an effect on structural transformations. Theoretical calculations and experimental data show, that the increased interstitials atoms concentration near particles surface during irradiation by either electrons or gamma quanta with energy about 1 MeV give rise to intensive pores healing. At the same time as the dense surface layer formation the pores healing leads to the brachiate borders system formation. The borders serve as pathways for accelerated diffusion. Sintering process and a metal recrystallization are stimulating as well. Both processes lead to the ordered super-structure formation which contributes the additional contribution in an improvement of the mechanical properties of a metal. A liner sizes of the ordered net depend on both the powder sizes and the irradiation conditions. The especial interest present a conditions for such superstructure formation (when the particle sizes are becoming so small (∼1 μm), that effect has being resulted on a defect-formation in the whole volume of a powder particle). In the considered case the point radiation defects accumulation kinetics in the metallic particle is analyzed on the ground of the equation system for atomic concentrations both interstitial atoms and vacancies. The numerical solution of this equation system shows, that particles sizes decline leads to considerable micro-pores healing increase and improvement of conditions for net strengthening. In dependence on irradiation conditions (temperature, dose and dose rate) the forming super-structure could have micro- and nano-sizes

  11. Summary Report of the Technical Meeting on Primary Radiation Damage: From Nuclear Reaction to Point Defects

    International Nuclear Information System (INIS)

    Stoller, R. E.; Nordlund, K.; Simakov, S.P.

    2012-11-01

    The Meeting was convened to bring together the experts from both the nuclear data and materials research communities because of their common objective of accurately characterizing irradiation environments and resulting material damage. The meeting demonstrated that significant uncertainties remain regarding both the status of nuclear data and the use of these data by the materials modeling community to determine the primary damage state obtained in irradiated materials. At the conclusion of the meeting, the participants agreed that there is clear motivation to initiate a CRP that engages participants from the nuclear data and materials research communities. The overall objective of this CRP would be to determine the best possible parameter (or a few parameters) for correlating damage from irradiation facilities with very different particle types and energy spectra, including fission and fusion reactors, charged particle accelerators, and spallation irradiation facilities. Regarding progress achieved during the last decade in the atomistic simulation of primary defects in crystalline materials, one of the essential and quantitative outcomes from the CRP is expected to be cross sections for point defects left after recoil cascade quenching. (author)

  12. The role of point defect clusters in reactor pressure vessel embrittlement

    International Nuclear Information System (INIS)

    Stoller, R.E.

    1993-01-01

    Radiation-induced point defect clusters (PDC) are a plausible source of matrix hardening in reactor pressure vessel (RPV) steels in addition to copper-rich precipitates. These PDCs can be of either interstitial or vacancy type, and could exist in either 2 or 3-D shapes, e.g. small loops, voids, or stacking fault tetrahedra. Formation and evolution of PDCs are primarily determined by displacement damage rate and irradiation temperature. There is experimental evidence that size distributions of these clusters are also influenced by impurities such as copper. A theoretical model has been developed to investigate potential role of PDCs in RPV embrittlement. The model includes a detailed description of interstitial cluster population; vacancy clusters are treated in a more approximate fashion. The model has been used to examine a broad range of irradiation and material parameters. Results indicate that magnitude of hardening increment due to these clusters can be comparable to that attributed to copper precipitates. Both interstitial and vacancy type defects contribute to this hardening, with their relative importance determined by the specific irradiation conditions

  13. Prediction and control of pillow defect in single point incremental forming using numerical simulations

    International Nuclear Information System (INIS)

    Isidore, B. B. Lemopi; Hussain, G.; Khan, Wasim A.; Shamachi, S. Pourhassan

    2016-01-01

    Pillows formed at the center of sheets in Single point incremental forming (SPIF) are fabrication defects which adversely affect the geometrical accuracy and formability of manufactured parts. This study is focused on using FEA as a tool to predict and control pillowing in SPIF by varying tool size and shape. 3D Finite element analysis (FEA) and experiments are carried out using annealed Aluminum 1050. From FEA, it is found out that the stress/strain state in the immediate vicinity of the forming tool in the transverse direction plays a determinant role on sheet pillowing. Furthermore, pillow height increases as compression in the sheet-plane increases. The nature of in-plane stresses in the transverse direction varies from compressive to tensile as the tool-end geometry is changed from spherical to flat. Additionally, the magnitude of corresponding in-plane stresses decreases as the tool radius increases. According to measurements from the FEA model, flat end tools and large radii both retard pillow formation. However, the influence of changing tool end shape from hemispherical to flat is observed to be more important than the effect of varying tool radius, because the deformation zone remains in tension in the transverse direction while forming with flat end tools. These findings are verified by conducting a set of experiments. A fair agreement between the FEM and empirical results show that FEM can be employed as a tool to predict and control the pillow defect in SPIF.

  14. Prediction and control of pillow defect in single point incremental forming using numerical simulations

    Energy Technology Data Exchange (ETDEWEB)

    Isidore, B. B. Lemopi [Eastern Mediterranean University, Gazimagusa (Turkmenistan); Hussain, G.; Khan, Wasim A. [GIK Institute of Engineering, Swabi (Pakistan); Shamachi, S. Pourhassan [University of Minho, Guimaraes (Portugal)

    2016-05-15

    Pillows formed at the center of sheets in Single point incremental forming (SPIF) are fabrication defects which adversely affect the geometrical accuracy and formability of manufactured parts. This study is focused on using FEA as a tool to predict and control pillowing in SPIF by varying tool size and shape. 3D Finite element analysis (FEA) and experiments are carried out using annealed Aluminum 1050. From FEA, it is found out that the stress/strain state in the immediate vicinity of the forming tool in the transverse direction plays a determinant role on sheet pillowing. Furthermore, pillow height increases as compression in the sheet-plane increases. The nature of in-plane stresses in the transverse direction varies from compressive to tensile as the tool-end geometry is changed from spherical to flat. Additionally, the magnitude of corresponding in-plane stresses decreases as the tool radius increases. According to measurements from the FEA model, flat end tools and large radii both retard pillow formation. However, the influence of changing tool end shape from hemispherical to flat is observed to be more important than the effect of varying tool radius, because the deformation zone remains in tension in the transverse direction while forming with flat end tools. These findings are verified by conducting a set of experiments. A fair agreement between the FEM and empirical results show that FEM can be employed as a tool to predict and control the pillow defect in SPIF.

  15. Partitioning of water between point defects, dislocations, and grain boundaries in olivine

    Science.gov (United States)

    Tielke, J. A.; Mecklenburgh, J.; Mariani, E.; Wheeler, J.

    2017-12-01

    Estimates of the storage capacity of water in the interior of the Earth and other terrestrial planets vary significantly. One interpretation is that water in planetary interiors exists primarily as hydrogen ions, dissociated from liquid water, that are associated with point defects in the crystal structure of nominally anhydrous minerals. However, dislocations and grain boundaries may contribute significantly to the storage capacity of water in planetary interiors, but hydrogen concentrations in dislocations and grain boundaries are difficult to quantify. To measure the water storage capacity of dislocations and grain boundaries, we are analyzing results from high-temperature and high-pressure experiments where deuterium, a stable isotope of hydrogen, was incorporated into olivine, the dominate phase in the upper mantle. Compared to hydrogen, deuterium concentrations can be determined at much higher spatial resolution using secondary-ion mass spectroscopy. The concentration of deuterium in the samples will also be quantified using Fourier transform infrared spectroscopy for comparison to results for hydrogen-bearing olivine. The spatial distribution of regions with different densities of geometrically-necessary dislocations and the locations of grain boundaries will be determined using electron-backscatter diffraction (EBSD) analyses. Correlation of the concentration of deuterium with dislocation densities and grain boundaries will be used to examine the partitioning of water-derived species between the different types of defects. Ultimately, these data will be used to place more realistic bounds on the storage capacity of water in the interior of Earth and of other terrestrial planets.

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

    Energy Technology Data Exchange (ETDEWEB)

    Chai, Jun; Li, Yu-Hao; Niu, Liang-Liang; Qin, Shi-Yao; Zhou, Hong-Bo, E-mail: hbzhou@buaa.edu.cn; Jin, Shuo; Zhang, Ying; Lu, Guang-Hong

    2017-02-15

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

  17. Electronic structures of β-SiC containing point defects studied by DX-Xα method

    International Nuclear Information System (INIS)

    Sawabe, Takashi; Yano, Toyohiko

    2008-01-01

    The DV-Xα method was used to calculate the bond order between atoms in cubic silicon carbide (β-SiC) with a point defect. Three types of β-SiC cluster models were used: pure cluster, vacancy cluster and interstitial cluster. The bond order was influenced by the kind to defects. The bonds between C interstitial and neighboring C atoms were composed of anti-bonding type interactions, while the bonds between Si interstitial and neighboring C and Si atoms were composed of bonding type interactions. The overlap population of each molecular orbital was examined to obtain detailed information of the chemical bonding. It appeared more difficult to recombine interstitial atoms in a cluster with a C atom vacancy than in a cluster with a Si atom vacancy, due to the stronger Si-Si bonds surrounding the C atom vacancy. The C interstitial atom had C2s and C2p anti-bonding interactions with high energy levels. The Si interstitial had minimal anti-bonding interactions. (author)

  18. 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.

  19. Point defects in crystalline zircon (zirconium silicate), ZrSiO4: electron paramagnetic resonance studies

    Science.gov (United States)

    Tennant, W. C.; Claridge, R. F. C.; Walsby, C. J.; Lees, N. S.

    This article outlines the present state of knowledge of paramagnetic defects in crystalline zircon as obtained mainly, but not exclusively, from electron paramagnetic resonance (EPR) studies in crystalline zircon (zirconium silicate, ZrSiO4). The emphasis is on single-crystal studies where, in principle, unambiguous analysis is possible. Firstly, the crystallography of zircon is presented. Secondly, the relationships between available crystal-site symmetries and the symmetries of observed paramagnetic species in zircon, and how these observations lead to unambiguous assignments of point-group symmetries for particular paramagnetic species are detailed. Next, spin-Hamiltonian (SH) analysis is discussed with emphasis on the symmetry relationships that necessarily exist amongst the Laue classes of the crystal sites in zircon, the paramagnetic species occupying those sites and the SH itself. The final sections of the article then survey the results of EPR studies on zircon over the period 1960-2002.

  20. Study of points defects produced by irradiation of monocrystalline nickel and polycrystalline gadolinium

    International Nuclear Information System (INIS)

    Cope, R.

    1969-07-01

    The work described in this thesis falls into two parts: the first comprises a study of magnetocrystalline nickel by resistivity measurements; the second is a description of resistivity and magnetic after effect measurements on an h.c.p. ferromagnetic crystal other than cobalt, namely gadolinium. For the first part we have demonstrated the existence of a small but definite orientation dependence in the creation of point defects by electron irradiation (20 deg. K) of a nickel single crystal. In particular, the effect is manifested in the form of the stage I C , II and III in the resistivity recovery. In the second part an important result has emerged: namely that there is no magnetic after effect phenomenon in a neutron irradiated (27 deg. K) ferromagnetic metal. Several considerations are discussed by way of a preliminary interpretation of this important difference between gadolinium and cobalt. (author) [fr

  1. A study of point defects created by electron irradiation of dilute iron-carbon alloys

    International Nuclear Information System (INIS)

    Leveque, J.L.

    1969-10-01

    Resistivity and magnetic after effect (m.a.e.) measurements are used to study the influence of carbon atoms on the annealing process of point defects created by electron irradiation (3 MeV) at low temperature (20 deg. K). The presence of the carbon atoms has a strong influence on the recovery sub-stage I E and stage III. For the former, the carbon impurity traps the freely migrating iron interstitial. For the latter the effect is interpreted as being due to formation during annealing, of a carbon vacancy pair. A pronounced m.a.e. band is attributed to the reorientation of this carbon vacancy complex. All these results are coherent with the interpretation of a low temperature migrating free interstitial. (author) [fr

  2. Evolution of native point defects in ZnO bulk probed by positron annihilation spectroscopy

    Science.gov (United States)

    Peng, Cheng-Xiao; Wang, Ke-Fan; Zhang, Yang; Guo, Feng-Li; Weng, Hui-Min; Ye, Bang-Jiao

    2009-05-01

    This paper studies the evolution of native point defects with temperature in ZnO single crystals by positron lifetime and coincidence Doppler broadening (CDB) spectroscopy, combined with the calculated results of positron lifetime and electron momentum distribution. The calculated and experimental results of the positron lifetime in ZnO bulk ensure the presence of zinc monovacancy, and zinc monovacancy concentration begins to decrease above 600 °C annealing treatment. CDB is an effective method to distinguish the elemental species, here we combine this technique with calculated electron momentum distribution to determine the oxygen vacancies, which do not trap positrons due to their positive charge. The CDB spectra show that oxygen vacancies do not appear until 600 °C annealing treatment, and increase with the increase of annealing temperature. This study supports the idea that green luminescence has a close relation with oxygen vacancies.

  3. Irradiation creep by climb-enables glide of dislocations resulting from preferred absorption of point defects

    Energy Technology Data Exchange (ETDEWEB)

    Mansur, L K [Oak Ridge National Lab., TN (USA)

    1979-04-01

    A mechanism of irradiation creep arising from the climb-enabled glide of dislocations due to stress-induced preferred absorption of radiation-produced point defects is proposed. This creep component is here termed preferred absorption glide, PAG. PAG-creep operates in addition to the previously studied components of creep from climb by stress-induced preferred absorption, (SI) PA-creep, and the climb-enabled glide due to excess absorption of interstitials on dislocations during swelling, I-creep. A formulation of the various climb and climb-enabled glide processes which includes earlier results is presented. PAG-creep is comparable in magnitude to PA-creep in the parameter range of applications. While the PSA-creep rate and the I-creep rate are linear in stress, the PAG-creep rate is quadratic in stress and thus dominates at high stresses.

  4. Point Defects in 3D and 1D Nanomaterials: The Model Case of Titanium Dioxide

    International Nuclear Information System (INIS)

    Knauth, Philippe

    2010-01-01

    Titanium dioxide is one of the most important oxides for applications in energy and environment, such as solar cells, photocatalysis, lithium-ion batteries. In recent years, new forms of titanium dioxide with unusual structure and/or morphology have been developed, including nanocrystals, nanotubes or nanowires. We have studied in detail the point defect chemistry in nanocrystalline TiO 2 powders and ceramics. There can be a change from predominant Frenkel to Schottky disorder, depending on the experimental conditions, e.g. temperature and oxygen partial pressure. We have also studied the local environment of various dopants with similar ion radius, but different ion charge (Zn 2+ , Y 3+ , Sn 4+ , Zr 4+ , Nb 5+ ) in TiO 2 nanopowders and nanoceramics by Extended X-Ray Absorption Fine Structure (EXAFS) Spectroscopy. Interfacial segregation of acceptors was demonstrated, but donors and isovalent ions do not segregate. An electrostatic 'space charge' segregation model is applied, which explains well the observed phenomena.

  5. Evolution of native point defects in ZnO bulk probed by positron annihilation spectroscopy

    International Nuclear Information System (INIS)

    Cheng-Xiao, Peng; Ke-Fan, Wang; Yang, Zhang; Feng-Li, Guo; Hui-Min, Weng; Bang-Jiao, Ye

    2009-01-01

    This paper studies the evolution of native point defects with temperature in ZnO single crystals by positron lifetime and coincidence Doppler broadening (CDB) spectroscopy, combined with the calculated results of positron lifetime and electron momentum distribution. The calculated and experimental results of the positron lifetime in ZnO bulk ensure the presence of zinc monovacancy, and zinc monovacancy concentration begins to decrease above 600 °C annealing treatment. CDB is an effective method to distinguish the elemental species, here we combine this technique with calculated electron momentum distribution to determine the oxygen vacancies, which do not trap positrons due to their positive charge. The CDB spectra show that oxygen vacancies do not appear until 600 °C annealing treatment, and increase with the increase of annealing temperature. This study supports the idea that green luminescence has a close relation with oxygen vacancies

  6. Point defects in the 1 T' and 2 H phases of single-layer MoS2: A comparative first-principles study

    Science.gov (United States)

    Pizzochero, Michele; Yazyev, Oleg V.

    2017-12-01

    The metastable 1 T' phase of layered transition metal dichalcogenides has recently attracted considerable interest due to electronic properties, possible topological phases, and catalytic activity. We report a comprehensive theoretical investigation of intrinsic point defects in the 1 T' crystalline phase of single-layer molybdenum disulfide (1 T'-MoS2 ) and provide comparison to the well-studied semiconducting 2 H phase. Based on density functional theory calculations, we explore a large number of configurations of vacancy, adatom, and antisite defects and analyze their atomic structure, thermodynamic stability, and electronic and magnetic properties. The emerging picture suggests that, under thermodynamic equilibrium, 1 T'-MoS2 is more prone to hosting lattice imperfections than the 2 H phase. More specifically, our findings reveal that the S atoms that are closer to the Mo atomic plane are the most reactive sites. Similarly to the 2 H phase, S vacancies and adatoms in 1 T'-MoS2 are very likely to occur while Mo adatoms and antisites induce local magnetic moments. Contrary to the 2 H phase, Mo vacancies in 1 T'-MoS2 are expected to be an abundant defect due to the structural relaxation that plays a major role in lowering the defect formation energy. Overall, our study predicts that the realization of high-quality flakes of 1 T'-MoS2 should be carried out under very careful laboratory conditions but at the same time the facile defects introduction can be exploited to tailor physical and chemical properties of this polymorph.

  7. Resolving Point Defects in the Hydration Structure of Calcite (10.4) with Three-Dimensional Atomic Force Microscopy

    Science.gov (United States)

    Söngen, Hagen; Reischl, Bernhard; Miyata, Kazuki; Bechstein, Ralf; Raiteri, Paolo; Rohl, Andrew L.; Gale, Julian D.; Fukuma, Takeshi; Kühnle, Angelika

    2018-03-01

    It seems natural to assume that defects at mineral surfaces critically influence interfacial processes such as the dissolution and growth of minerals in water. The experimental verification of this claim, however, is challenging and requires real-space methods with utmost spatial resolution, such as atomic force microscopy (AFM). While defects at mineral-water interfaces have been resolved in 2D AFM images before, the perturbation of the surrounding hydration structure has not yet been analyzed experimentally. In this Letter, we demonstrate that point defects on the most stable and naturally abundant calcite (10.4) surface can be resolved using high-resolution 3D AFM—even within the fifth hydration layer. Our analysis of the hydration structure surrounding the point defect shows a perturbation of the hydration with a lateral extent of approximately one unit cell. These experimental results are corroborated by molecular dynamics simulations.

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

    Science.gov (United States)

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

    2017-02-01

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

  9. Room temperature ferromagnetism and gas sensing in ZnOnanostructures: Influence of intrinsic defects and Mn, Co, Cu doping

    CSIR Research Space (South Africa)

    Mhlongo, Gugu, H

    2016-12-01

    Full Text Available analysis based on photoluminescence (PL) and electron paramagnetic resonance (EPR) indicated that co-existing oxygen vacancies (V(subO)) and zinc interstitials (Zni) defects are responsible for the observed ferromagnetism in undoped and transition metal (TM...

  10. Intrinsic and impurity defects in chromium-doped SrTiO.sub.3./sub. nanopowders: EPR and NMR study

    Czech Academy of Sciences Publication Activity Database

    Bykov, I.; Makarova, Marina; Trepakov, Vladimír; Dejneka, Alexandr; Yurchenko, L.; Jäger, Aleš; Jastrabík, Lubomír

    2013-01-01

    Roč. 250, č. 4 (2013), s. 821-824 ISSN 0370-1972 R&D Projects: GA ČR GAP108/12/1941; GA MŠk(CZ) LM2011026 Institutional support: RVO:68378271 Keywords : defects * impurity * nanopowders * radiospectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.605, year: 2013

  11. Intrinsic defect process and O migration in PrBa(Co/Fe)2O5.5

    KAUST Repository

    Salawu, Omotayo Akande

    2017-01-08

    New mixed ion-electron conductors ar desired to lower the operating temperature of solid oxide fuel cells. The O Frenkel energy and migration of O ions in rBa(Co/Fe)2O5.5 are studied for this purpose by density functional theory. We demonstrate that Fe substitution strongly affects the formation of defects and consequently the O migration.

  12. Room temperature ferromagnetism and gas sensing in ZnO nanostructures: Influence of intrinsic defects and Mn, Co, Cu doping

    Energy Technology Data Exchange (ETDEWEB)

    Mhlongo, Gugu H., E-mail: gmhlongo@csir.co.za [DST/CSIR National Centre for Nanostructured Materials, Council for Scientific and Industrial Research, Pretoria 0001 (South Africa); Shingange, Katekani; Tshabalala, Zamaswazi P.; Dhonge, Baban P. [DST/CSIR National Centre for Nanostructured Materials, Council for Scientific and Industrial Research, Pretoria 0001 (South Africa); Mahmoud, Fawzy A. [Solid State Physics Dept., National Research Centre, P.O. 12622, Dokki, Giza (Egypt); Mwakikunga, Bonex W.; Motaung, David E. [DST/CSIR National Centre for Nanostructured Materials, Council for Scientific and Industrial Research, Pretoria 0001 (South Africa)

    2016-12-30

    Highlights: • Preparation of Mn, Co, Cu doped ZnO via microwave-assisted method. • Doping alters the morphology of ZnO nanostructures. • Concentration of zinc and oxygen related defects vary with doping. • Correlation between PL and EPR was established. • Both undoped and doped ZnO nanostructures showed selectivity towards NH{sub 3}. - Abstract: Undoped and transition metal (Cu, Co and Mn) doped ZnO nanostructures were successfully prepared via a microwave-assisted hydrothermal method followed by annealing at 500 °C. Numerous characterization facilities such as X-ray powder diffraction (XRD), field emission scanning electron microscopy (FESEM), and high-resolution transmission electron microscopy (HRTEM) were employed to acquire the structural and morphological information of the prepared ZnO based products. Combination of defect structure analysis based on photoluminescence (PL) and electron paramagnetic resonance (EPR) indicated that co-existing oxygen vacancies (V{sub O}) and zinc interstitials (Zn{sub i}) defects are responsible for the observed ferromagnetism in undoped and transition metal (TM) doped ZnO systems. PL analysis demonstrated that undoped ZnO has more donor defects (V{sub O} and Zn{sub i}) which are beneficial for gas response enhancement. Undoped ZnO based sensor exhibited a higher sensor response to NH{sub 3} gas compared to its counterparts owing to high content of donor defects while transition metal doped sensors showed short response and recovery times compared to undoped ZnO.

  13. Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

    Directory of Open Access Journals (Sweden)

    Soleyman Majidi

    Full Text Available In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone–Wales (SW defects in SnC nanosheets by using density-functional theory (DFT. We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV. Keywords: SnC nanosheets, Density-functional theory, First-principles calculations, Electronic density of states, Band gap

  14. Modeling of Semiconductors and Correlated Oxides with Point Defects by First Principles Methods

    KAUST Repository

    Wang, Hao

    2014-06-15

    Point defects in silicon, vanadium dioxide, and doped ceria are investigated by density functional theory. Defects involving vacancies and interstitial oxygen and carbon in silicon are after formed in outer space and significantly affect device performances. The screened hybrid functional by Heyd-Scuseria-Ernzerhof is used to calculate formation energies, binding energies, and electronic structures of the defective systems because standard density functional theory underestimates the bang gap of silicon. The results indicate for the A-center a −2 charge state. Tin is proposed to be an effective dopant to suppress the formation of A-centers. For the total energy difference between the A- and B-type carbon related G-centers we find close agreement with the experiment. The results indicate that the C-type G-center is more stable than both the A- and B-types. The electronic structures of the monoclinic and rutile phases of vanadium dioxide are also studied using the Heyd-Scuseria-Ernzerhof functional. The ground states of the pure phases obtained by calculations including spin polarization disagree with the experimental observations that the monoclinic phase should not be magnetic, the rutile phase should be metallic, and the monoclinic phase should have a lower total energy than the rutile phase. By tuning the Hartree-Fock fraction α to 10% the agreement with experiments is improved in terms of band gaps and relative energies of the phases. A calculation scheme is proposed to simulate the relationship between the transition temperature of the metal-insulator transition and the dopant concentration in tungsten doped vanadium dioxide. We achieve good agreement with the experimental situation. 18.75% and 25% yttrium, lanthanum, praseodymium, samarium, and gadolinium doped ceria supercells generated by the special quasirandom structure approach are employed to investigate the impact of doping on the O diffusion. The experimental behavior of the conductivity for the

  15. Modeling of Semiconductors and Correlated Oxides with Point Defects by First Principles Methods

    KAUST Repository

    Wang, Hao

    2014-01-01

    Point defects in silicon, vanadium dioxide, and doped ceria are investigated by density functional theory. Defects involving vacancies and interstitial oxygen and carbon in silicon are after formed in outer space and significantly affect device performances. The screened hybrid functional by Heyd-Scuseria-Ernzerhof is used to calculate formation energies, binding energies, and electronic structures of the defective systems because standard density functional theory underestimates the bang gap of silicon. The results indicate for the A-center a −2 charge state. Tin is proposed to be an effective dopant to suppress the formation of A-centers. For the total energy difference between the A- and B-type carbon related G-centers we find close agreement with the experiment. The results indicate that the C-type G-center is more stable than both the A- and B-types. The electronic structures of the monoclinic and rutile phases of vanadium dioxide are also studied using the Heyd-Scuseria-Ernzerhof functional. The ground states of the pure phases obtained by calculations including spin polarization disagree with the experimental observations that the monoclinic phase should not be magnetic, the rutile phase should be metallic, and the monoclinic phase should have a lower total energy than the rutile phase. By tuning the Hartree-Fock fraction α to 10% the agreement with experiments is improved in terms of band gaps and relative energies of the phases. A calculation scheme is proposed to simulate the relationship between the transition temperature of the metal-insulator transition and the dopant concentration in tungsten doped vanadium dioxide. We achieve good agreement with the experimental situation. 18.75% and 25% yttrium, lanthanum, praseodymium, samarium, and gadolinium doped ceria supercells generated by the special quasirandom structure approach are employed to investigate the impact of doping on the O diffusion. The experimental behavior of the conductivity for the

  16. Atomic diffusion and point defects in crystals. Final report. Progress report, April 1, 1956--August 31, 1972

    International Nuclear Information System (INIS)

    Slifkin, L.M.

    1972-01-01

    Studies were made to elucidate the fundamental mechanisms of point defect transport in simple metals and in crystals of the silver halides. Experiments performed include: (a) effect of composition on diffusion in Ag-Au alloys and Ag-Cd alloys; (b) effect of a vacancy flux on diffusion; (c) diffusion of solutes in aluminum and its dilute alloys; (d) dislocation effects in Cu 3 Au; (e) role of electronic structure and ionic radius in diffusion of cations in AgCl; (f) effects of ionic radius on halide impurity ion diffusion in AgCl and AgBr; (g) production of excess point defects in AgCl by deformation and by quenching; (h) the kinetics of the pinning of dislocations by point defects in AgBr crystals. (auth)

  17. Optical spectroscopy and microscopy of radiation-induced light-emitting point defects in lithium fluoride crystals and films

    Science.gov (United States)

    Montereali, R. M.; Bonfigli, F.; Menchini, F.; Vincenti, M. A.

    2012-08-01

    Broad-band light-emitting radiation-induced F2 and F3+ electronic point defects, which are stable and laser-active at room temperature in lithium fluoride crystals and films, are used in dosimeters, tuneable color-center lasers, broad-band miniaturized light sources and novel radiation imaging detectors. A brief review of their photoemission properties is presented, and their behavior at liquid nitrogen temperatures is discussed. Some experimental data from optical spectroscopy and fluorescence microscopy of these radiation-induced point defects in LiF crystals and thin films are used to obtain information about the coloration curves, the efficiency of point defect formation, the effects of photo-bleaching processes, etc. Control of the local formation, stabilization, and transformation of radiation-induced light-emitting defect centers is crucial for the development of optically active micro-components and nanostructures. Some of the advantages of low temperature measurements for novel confocal laser scanning fluorescence microscopy techniques, widely used for spatial mapping of these point defects through the optical reading of their visible photoluminescence, are highlighted.

  18. Point defects and electric compensation in gallium arsenide single crystals; Punktdefekte und elektrische Kompensation in Galliumarsenid-Einkristallen

    Energy Technology Data Exchange (ETDEWEB)

    Kretzer, Ulrich

    2007-12-10

    In the present thesis the point-defect budget of gallium arsenide single crystals with different dopings is studied. It is shown, in which way the concentration of the single point defects depende on the concentration of the dopants, the stoichiometry deviation, and the position of the Fermi level. For this serve the results of the measurement-technical characterization of a large number of samples, in the fabrication of which these parameters were directedly varied. The main topic of this thesis lies in the development of models, which allow a quantitative description of the experimentally studied electrical and optical properties of gallium arsenide single crystals starting from the point-defect concentrations. Because from point defects charge carriers can be set free, their concentration determines essentially the charge-carrier concentration in the bands. In the ionized state point defects act as scattering centers for free charge carriers and influence by this the drift mobility of the charge carriers. A thermodynamic modeling of the point-defect formation yields statements on the equilibrium concentrations of the point defects in dependence on dopant concentration and stoichiometry deviation. It is show that the electrical properties of the crystals observed at room temperature result from the kinetic suppression of processes, via which the adjustment of a thermodynamic equilibrium between the point defects is mediated. [German] In der vorliegenden Arbeit wird der Punktdefekthaushalt von Galliumarsenid-Einkristallen mit unterschiedlichen Dotierungen untersucht. Es wird gezeigt, in welcher Weise die Konzentration der einzelnen Punktdefekte von der Konzentration der Dotierstoffe, der Stoechiometrieabweichung und der Lage des Ferminiveaus abhaengen. Dazu dienen die Ergebnisse der messtechnischen Charakterisierung einer grossen Anzahl von Proben, bei deren Herstellung diese Parameter gezielt variiert wurden. Der Schwerpunkt der Arbeit liegt in der Entwicklung

  19. Anisotropy migration of self-point defects in dislocation stress fields in BCC Fe and FCC Cu

    International Nuclear Information System (INIS)

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

    2007-01-01

    Spatial dependence of the interaction energies of self-point defects (vacancies and self interstitial atoms in stable, metastable and saddle point configurations) with edge dislocations in slip systems {1 1 0} and {1 0 0} in BCC Fe and {1 1 1} in FCC Cu was calculated using the anisotropic theory of elasticity and molecular statics (hybrid method). The migration pathways of vacancies and SIA ( dumbbell in Fe and dumbbell in Cu) along which the migration of the defects with the lowest energy barriers were defined in the presence of the dislocation stress fields. These pathways are significantly different in the stress fields of dislocations

  20. Point defect characterization in HAADF-STEM images using multivariate statistical analysis

    International Nuclear Information System (INIS)

    Sarahan, Michael C.; Chi, Miaofang; Masiel, Daniel J.; Browning, Nigel D.

    2011-01-01

    Quantitative analysis of point defects is demonstrated through the use of multivariate statistical analysis. This analysis consists of principal component analysis for dimensional estimation and reduction, followed by independent component analysis to obtain physically meaningful, statistically independent factor images. Results from these analyses are presented in the form of factor images and scores. Factor images show characteristic intensity variations corresponding to physical structure changes, while scores relate how much those variations are present in the original data. The application of this technique is demonstrated on a set of experimental images of dislocation cores along a low-angle tilt grain boundary in strontium titanate. A relationship between chemical composition and lattice strain is highlighted in the analysis results, with picometer-scale shifts in several columns measurable from compositional changes in a separate column. -- Research Highlights: → Multivariate analysis of HAADF-STEM images. → Distinct structural variations among SrTiO 3 dislocation cores. → Picometer atomic column shifts correlated with atomic column population changes.

  1. First-principles study of point-defect production in Si and SiC

    International Nuclear Information System (INIS)

    Windl, W.; Lenosky, T.J.; Kress, J.D.; Voter, A.F.

    1998-03-01

    The authors have calculated the displacement-threshold energy E(d) for point-defect production in Si and SiC using empirical potentials, tight-binding, and first-principles methods. They show that -- depending on the knock-on direction -- 64-atom simulation cells can be sufficient to allow a nearly finite-size-effect-free calculation, thus making the use of first-principles methods possible. They use molecular dynamics (MD) techniques and propose the use of a sudden approximation which agrees reasonably well with the MD results for selected directions and which allows estimates of Ed without employing an MD simulation and the use of computationally demanding first-principles methods. Comparing the results with experiment, the authors find the full self-consistent first-principles method in conjunction with the sudden approximation to be a reliable and easy method to predict E d . Furthermore, they have examined the temperature dependence of E d for C in SiC and found it to be negligible

  2. Effect of uniaxial stress on the electrochemical properties of graphene with point defects

    Science.gov (United States)

    Szroeder, Paweł; Sagalianov, Igor Yu.; Radchenko, Taras M.; Tatarenko, Valentyn A.; Prylutskyy, Yuriy I.; Strupiński, Włodzimierz

    2018-06-01

    We report a calculational study of electron states and the resulting electrochemical properties of uniaxially strained graphene with point defects. For this study the reduction of ferricyanide to ferrocyanide serves as a benchmark electrochemical reaction. We find that the heterogeneous electron transfer activity of the perfect graphene electrode rises under uniaxial strain. However, evolution of the cathodic reaction rate depends on the direction of strain. For moderate lattice deformations, the zigzag strain improves electrochemical performance better than the armchair strain. Standard rate constant increases by 50% at the zigzag strain of 10%. Vacancies, covalently bonded moieties, charged adatoms and substitutional impurities in the zigzag strained graphene induce changes in the shape of the curve of the cathodic reaction rate. However, this changes do not translate into the electrocatalytic activity. Vacancies and covalently bonded moieties at concentration of 0.1% do not affect the electrochemical performance. Charged adatoms and substitutional impurities give a slight increase in the standard rate constant by, respectively, 2.2% and 3.4%.

  3. Simulation of surface crack initiation induced by slip localization and point defects kinetics

    International Nuclear Information System (INIS)

    Sauzay, Maxime; Liu, Jia; Rachdi, Fatima

    2014-01-01

    Crack initiation along surface persistent slip bands (PSBs) has been widely observed and modelled. Nevertheless, from our knowledge, no physically-based fracture modelling has been proposed and validated with respect to the numerous recent experimental data showing the strong relationship between extrusion and microcrack initiation. The whole FE modelling accounts for: - localized plastic slip in PSBs; - production and annihilation of vacancies induced by cyclic slip. If temperature is high enough, point defects may diffuse in the surrounding matrix due to large concentration gradients, allowing continuous extrusion growth in agreement with Polak's model. At each cycle, the additional atoms diffusing from the matrix are taken into account by imposing an incremental free dilatation; - brittle fracture at the interfaces between PSBs and their surrounding matrix which is simulated using cohesive zone modelling. Any inverse fitting of parameter is avoided. Only experimental single crystal data are used such as hysteresis loops and resistivity values. Two fracture parameters are required: the {111} surface energy which depends on environment and the cleavage stress which is predicted by the universal binding energy relationship. The predicted extrusion growth curves agree rather well with the experimental data published for copper and the 316L steel. A linear dependence with respect to PSB length, thickness and slip plane angle is predicted in agreement with recent AFM measurement results. Crack initiation simulations predict fairly well the effects of PSB length and environment for copper single and poly-crystals. (authors)

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

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Gaoxue, E-mail: gaoxuew@mtu.edu, E-mail: pandey@mtu.edu, E-mail: shashi.p.karna.civ@mail.mil; Pandey, Ravindra, E-mail: gaoxuew@mtu.edu, E-mail: pandey@mtu.edu, E-mail: shashi.p.karna.civ@mail.mil [Department of Physics, Michigan Technological University, Houghton, Michigan 49931 (United States); Karna, Shashi P., E-mail: gaoxuew@mtu.edu, E-mail: pandey@mtu.edu, E-mail: shashi.p.karna.civ@mail.mil [U.S. Army Research Laboratory, Weapons and Materials Research Directorate, ATTN: RDRL-WM, Aberdeen Proving Ground, Maryland 21005-5069 (United States)

    2015-04-27

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

  5. 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.

  6. Characterization of point defects in CdTe by positron annihilation spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Elsharkawy, M. R. M. [Carnegie Laboratory of Physics, SUPA, School of Science and Engineering, University of Dundee, Dundee DD1 4HN (United Kingdom); Physics Department, Faculty of Science, Minia University, P.O. Box 61519, Minia (Egypt); Kanda, G. S.; Keeble, D. J., E-mail: d.j.keeble@dundee.ac.uk [Carnegie Laboratory of Physics, SUPA, School of Science and Engineering, University of Dundee, Dundee DD1 4HN (United Kingdom); Abdel-Hady, E. E. [Physics Department, Faculty of Science, Minia University, P.O. Box 61519, Minia (Egypt)

    2016-06-13

    Positron lifetime measurements on CdTe 0.15% Zn-doped by weight are presented, trapping to monovacancy defects is observed. At low temperatures, localization at shallow binding energy positron traps dominates. To aid defect identification density functional theory, calculated positron lifetimes and momentum distributions are obtained using relaxed geometry configurations of the monovacancy defects and the Te antisite. These calculations provide evidence that combined positron lifetime and coincidence Doppler spectroscopy measurements have the capability to identify neutral or negative charge states of the monovacancies, the Te antisite, A-centers, and divacancy defects in CdTe.

  7. 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.

  8. Point and line defects which are common to both degraded light emitting diodes and plastically deformed GaAs

    International Nuclear Information System (INIS)

    Liliental, Z.

    1983-01-01

    Similar dipoles with Burger's vector b = a/2 [101] (also referred to as dark line defects) were found in the active layer of degraded light emitting diodes (LED's) and in plastically deformed GaAs. The dependence of characteristic x-ray production of electron channeling conditions has been used in an electron microscope to study point defects in the neighbourhood of these dipoles. Our results are consistent with the occurence of I/sub As/, I/sub As/ +V/sub Ga/, V/sub Ga/ and IAs in descending order of likelihood. Of these, I/sub As/ +V/sub Ga/ can explain the dislocation climb without any extra point defects involved in such process

  9. Nucleation of point defects in low-fluence ion-implanted GaAs and GaP

    International Nuclear Information System (INIS)

    Wesch, W.; Wendler, E.; Gaertner, K.

    1992-01-01

    The defect production due to low-fluence medium-mass ion implantation into GaAs and GaP at room temperature is investigated. In the parameter region analysed weakly damaged layers are created containing point defects and point defects complexes. Temperature dependent channeling measurements show different structures of the damage produced in the two materials. The depth profiles of the near-edge optical absorption coefficient K sufficiently correspond to the profiles of the primarily produced vacancy concentration N vac . The absorption coefficient K(N vac ) determined from the depth profiles of the two magnitudes shows a square root dependence for GaAs, whereas for GaP a linear dependence is found. The differences observed are discussed in the frame of different nucleation mechanisms. (orig.)

  10. Intrinsic Plasma Cell Differentiation Defects in B Cell Expansion with NF-κB and T Cell Anergy Patient B Cells

    Directory of Open Access Journals (Sweden)

    Swadhinya Arjunaraja

    2017-08-01

    Full Text Available B cell Expansion with NF-κB and T cell Anergy (BENTA disease is a novel B cell lymphoproliferative disorder caused by germline, gain-of-function mutations in the lymphocyte scaffolding protein CARD11, which drives constitutive NF-κB signaling. Despite dramatic polyclonal expansion of naive and immature B cells, BENTA patients also present with signs of primary immunodeficiency, including markedly reduced percentages of class-switched/memory B cells and poor humoral responses to certain vaccines. Using purified naive B cells from our BENTA patient cohort, here we show that BENTA B cells exhibit intrinsic defects in B cell differentiation. Despite a profound in vitro survival advantage relative to normal donor B cells, BENTA patient B cells were severely impaired in their ability to differentiate into short-lived IgDloCD38hi plasmablasts or CD138+ long-lived plasma cells in response to various stimuli. These defects corresponded with diminished IgG antibody production and correlated with poor induction of specific genes required for plasma cell commitment. These findings provide important mechanistic clues that help explain both B cell lymphocytosis and humoral immunodeficiency in BENTA disease.

  11. Nonlinear elastic longitudinal strain-wave propagation in a plate with nonequilibrium laser-generated point defects

    International Nuclear Information System (INIS)

    Mirzade, Fikret Kh.

    2005-01-01

    The propagation of longitudinal strain wave in a plate with quadratic nonlinearity of elastic continuum was studied in the context of a model that takes into account the joint dynamics of elastic displacements in the medium and the concentration of the nonequilibrium laser-induced point defects. The input equations of the problem are reformulated in terms of only the total displacements of the medium points. In this case, the presence of structural defects manifests itself in the emergence of a delayed response of the system to the propagation of the strain-related perturbations, which is characteristic of media with relaxation or memory. The model equations describing the nonlinear displacement wave were derived with allowance made for the values of the relaxation parameter. The influence of the generation and relaxation of lattice defects on the propagation of this wave was analyzed. It is shown that, for short relaxation times of defects, the strain can propagate in the form of shock fronts. In the case of longer relaxation times, shock waves do not form and the strain wave propagates only in the form of solitary waves or a train of solitons. The contributions of the finiteness of the defect-recombination rate to linear and nonlinear elastic modulus, and spatial dispersion are determined

  12. Intrinsic functional defects of type 2 innate lymphoid cells impair innate allergic inflammation in promyelocytic leukemia zinc finger (PLZF)-deficient mice.

    Science.gov (United States)

    Verhoef, Philip A; Constantinides, Michael G; McDonald, Benjamin D; Urban, Joseph F; Sperling, Anne I; Bendelac, Albert

    2016-02-01

    The transcription factor promyelocytic leukemia zinc finger (PLZF) is transiently expressed during development of type 2 innate lymphoid cells (ILC2s) but is not present at the mature stage. We hypothesized that PLZF-deficient ILC2s have functional defects in the innate allergic response and represent a tool for studying innate immunity in a mouse with a functional adaptive immune response. We determined the consequences of PLZF deficiency on ILC2 function in response to innate and adaptive immune stimuli by using PLZF(-/-) mice and mixed wild-type:PLZF(-/-) bone marrow chimeras. PLZF(-/-) mice, wild-type littermates, or mixed bone marrow chimeras were treated with the protease allergen papain or the cytokines IL-25 and IL-33 or infected with the helminth Nippostrongylus brasiliensis to induce innate type 2 allergic responses. Mice were sensitized with intraperitoneal ovalbumin-alum, followed by intranasal challenge with ovalbumin alone, to induce adaptive TH2 responses. Lungs were analyzed for immune cell subsets, and alveolar lavage fluid was analyzed for ILC2-derived cytokines. In addition, ILC2s were stimulated ex vivo for their capacity to release type 2 cytokines. PLZF-deficient lung ILC2s exhibit a cell-intrinsic defect in the secretion of IL-5 and IL-13 in response to innate stimuli, resulting in defective recruitment of eosinophils and goblet cell hyperplasia. In contrast, the adaptive allergic inflammatory response to ovalbumin and alum was unimpaired. PLZF expression at the innate lymphoid cell precursor stage has a long-range effect on the functional properties of mature ILC2s and highlights the importance of these cells for innate allergic responses in otherwise immunocompetent mice. Copyright © 2015 American Academy of Allergy, Asthma & Immunology. All rights reserved.

  13. Impurity diffusion, point defect engineering, and surface/interface passivation in germanium

    KAUST Repository

    Chroneos, Alexander I.; Schwingenschlö gl, Udo; Dimoulas, Athanasios Dimoulas

    2012-01-01

    in view of recent results. The importance of electrically active defects on the Ge surface and interfaces is addressed considering strategies to suppress them and to passivate the surfaces/interfaces, bearing in mind their importance for advanced devices

  14. Optical transitions in two-dimensional topological insulators with point defects

    Science.gov (United States)

    Sablikov, Vladimir A.; Sukhanov, Aleksei A.

    2016-12-01

    Nontrivial properties of electronic states in topological insulators are inherent not only to the surface and boundary states, but to bound states localized at structure defects as well. We clarify how the unusual properties of the defect-induced bound states are manifested in optical absorption spectra in two-dimensional topological insulators. The calculations are carried out for defects with short-range potential. We find that the defects give rise to the appearance of specific features in the absorption spectrum, which are an inherent property of topological insulators. They have the form of two or three absorption peaks that are due to intracenter transitions between electron-like and hole-like bound states.

  15. Point defects in gallium arsenide characterized by positron annihilation spectroscopy and deep level transient spectroscopy

    International Nuclear Information System (INIS)

    Mih, R.; Gronsky, R.; Sterne, P.A.

    1995-01-01

    Positron annihilation lifetime spectroscopy (PALS) is a unique technique for detection of vacancy related defects in both as-grown and irradiated materials. The authors present a systematic study of vacancy defects in stoichiometrically controlled p-type Gallium Arsenide grown by the Hot-Wall Czochralski method. Microstructural information based on PALS, was correlated to crystallographic data and electrical measurements. Vacancies were detected and compared to electrical levels detected by deep level transient spectroscopy and stoichiometry based on crystallographic data

  16. Numerical solution of kinetics equation for point defects accumulation in metals under irradiation

    International Nuclear Information System (INIS)

    Aldzhambekova, G.T.; Iskakov, B.M.

    1999-01-01

    In the report the mathematical model, describing processes of generation and accumulation of defects in solids under irradiation is considered. The equations of this model take into account the velocity of Frenkel pairs generation, the mutual recombination of vacancies and the interstitials, as well as velocity of defects absorption by discharge channeling of vacancies and interstitials. By Runge-Kutta method the numerical solution of the model was carried out

  17. The evolution of interaction between grain boundary and irradiation-induced point defects: Symmetric tilt GB in tungsten

    Science.gov (United States)

    Li, Hong; Qin, Yuan; Yang, Yingying; Yao, Man; Wang, Xudong; Xu, Haixuan; Phillpot, Simon R.

    2018-03-01

    Molecular dynamics method is used and scheme of calculational tests is designed. The atomic evolution view of the interaction between grain boundary (GB) and irradiation-induced point defects is given in six symmetric tilt GB structures of bcc tungsten with the energy of the primary knock-on atom (PKA) EPKA of 3 and 5 keV and the simulated temperature of 300 K. During the collision cascade with GB structure there are synergistic mechanisms to reduce the number of point defects: one is vacancies recombine with interstitials, and another is interstitials diffuse towards the GB with vacancies almost not move. The larger the ratio of the peak defect zone of the cascades overlaps with the GB region, the statistically relative smaller the number of surviving point defects in the grain interior (GI); and when the two almost do not overlap, vacancy-intensive area generally exists nearby GBs, and has a tendency to move toward GB with the increase of EPKA. In contrast, the distribution of interstitials is relatively uniform nearby GBs and is affected by the EPKA far less than the vacancy. The GB has a bias-absorption effect on the interstitials compared with vacancies. It shows that the number of surviving vacancies statistically has increasing trend with the increase of the distance between PKA and GB. While the number of surviving interstitials does not change much, and is less than the number of interstitials in the single crystal at the same conditions. The number of surviving vacancies in the GI is always larger than that of interstitials. The GB local extension after irradiation is observed for which the interstitials absorbed by the GB may be responsible. The designed scheme of calculational tests in the paper is completely applicable to the investigation of the interaction between other types of GBs and irradiation-induced point defects.

  18. In-Situ Photoexcitation-Induced Suppression of Point Defect Generation in Ion Implanted Silicon

    International Nuclear Information System (INIS)

    Cho, C.R.; Rozgonyi, G.A.; Yarykin, N.; Zuhr, R.A.

    1999-01-01

    The formation of vacancy-related defects in n-type silicon has been studied immediately after implantation of He, Si, or Ge ions at 85 K using in-situ DLTS. A-center concentrations in He-implanted samples reach a maximum immediately after implantation, whereas, with Si or Ge ion implanted samples they continuously increase during subsequent anneals. It is proposed that defect clusters, which emit vacancies during anneals, are generated in the collision cascades of Si or Ge ions. An illumination-induced suppression of A-center formation is seen immediately after implantation of He ions at 85 K. This effect is also observed with Si or Ge ions, but only after annealing. The suppression of vacancy complex formation via photoexcitation is believed to occur due to an enhanced recombination of defects during ion implantation, and results in reduced number of vacancies remaining in the defect clusters. In p-type silicon, a reduction in K-center formation and an enhanced migration of defects are concurrently observed in the illuminated sample implanted with Si ions. These observations are consistent with a model where the injection of excess carriers modifies the defect charge state and impacts their diffusion

  19. Anisotropic diffusion of point defects in a two-dimensional crystal of streptavidin observed by high-speed atomic force microscopy

    International Nuclear Information System (INIS)

    Yamamoto, Daisuke; Uchihashi, Takayuki; Kodera, Noriyuki; Ando, Toshio

    2008-01-01

    The diffusion of individual point defects in a two-dimensional streptavidin crystal formed on biotin-containing supported lipid bilayers was observed by high-speed atomic force microscopy. The two-dimensional diffusion of monovacancy defects exhibited anisotropy correlated with the two crystallographic axes in the orthorhombic C 222 crystal; in the 2D plane, one axis (the a-axis) is comprised of contiguous biotin-bound subunit pairs whereas the other axis (the b-axis) is comprised of contiguous biotin-unbound subunit pairs. The diffusivity along the b-axis is approximately 2.4 times larger than that along the a-axis. This anisotropy is ascribed to the difference in the association free energy between the biotin-bound subunit-subunit interaction and the biotin-unbound subunit-subunit interaction. The preferred intermolecular contact occurs between the biotin-unbound subunits. The difference in the intermolecular binding energy between the two types of subunit pair is estimated to be approximately 0.52 kcal mol -1 . Another observed dynamic behavior of point defects was fusion of two point defects into a larger defect, which occurred much more frequently than the fission of a point defect into smaller defects. The diffusivity of point defects increased with increasing defect size. The fusion and the higher diffusivity of larger defects are suggested to be involved in the mechanism for the formation of defect-free crystals

  20. A compensating point defect in carbon-doped GaN substrates studied with electron paramagnetic resonance spectroscopy

    Science.gov (United States)

    Willoughby, W. R.; Zvanut, M. E.; Paudel, Subash; Iwinska, M.; Sochacki, T.; Bockowski, M.

    2018-04-01

    Electron paramagnetic resonance (EPR) spectroscopy was used to investigate a type of point defect present in 1019 cm-3 carbon-doped GaN substrates grown by hydride vapor phase epitaxy. A broad, isotropic resonance at g ˜ 1.987 was observed at 3.5 K, and the EPR intensity increased with illumination at energies greater than 2.75 eV and decreased with photon energies greater than 0.95 eV. The latter is consistent with a deep level of 0.95 eV above the valence band maximum and implies that the associated defect likely participates in donor compensation. The ionization energy for this defect is close to the predicted value for the (-/0) transition level of CN and transition levels associated with Ga vacancies such as VGa and VGa-ON-2H.

  1. 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.

  2. On the diffusion process of irradiation-induced point defects in the stress field of a moving dislocation

    International Nuclear Information System (INIS)

    Steinbach, E.

    1987-01-01

    The cellular model of a dislocation is used for an investigation of the time-dependent diffusion process of irradiation-induced point defects interacting with the stress field of a moving dislocation. An analytic solution is given taking into account the elastic interaction due to the first-order size effect and the stress-induced interaction, the kinematic interaction due to the dislocation motion as well as the presence of secondary neutral sinks. The results for the space and time-dependent point defect concentration, represented in terms of Mathieu-Bessel and Mathieu-Hankel functions, emphasize the influence of the parameters which have been taken into consideration. Proceeding from these solutions, formulae for the diffusion flux reaching unit length of the dislocation, which plays an important role with regard to void swelling and irradiation-induced creep, are derived

  3. Cathodoluminescence investigation of Ge-point defects in silica-based optical fibers

    Energy Technology Data Exchange (ETDEWEB)

    Reghioua, I., E-mail: imene.reghioua@univ-st-etienne.fr [Univ-Lyon, Laboratoire H. Curien, UMR CNRS 5516, 18 rue du Pr. Benoît Lauras, 42000 Saint-Etienne (France); Girard, S.; Alessi, A.; Di Francesca, D. [Univ-Lyon, Laboratoire H. Curien, UMR CNRS 5516, 18 rue du Pr. Benoît Lauras, 42000 Saint-Etienne (France); Martin-Samos, L.; Fanetti, M. [Materials Research Laboratory, University of Nova Gorica, Vipavska 11c 5270-Ajdovscina (Slovenia); Richard, N.; Raine, M. [CEA, DAM, DIF, F91297, Arpajon (France); Valant, M. [Materials Research Laboratory, University of Nova Gorica, Vipavska 11c 5270-Ajdovscina (Slovenia); Boukenter, A.; Ouerdane, Y. [Univ-Lyon, Laboratoire H. Curien, UMR CNRS 5516, 18 rue du Pr. Benoît Lauras, 42000 Saint-Etienne (France)

    2016-11-15

    Cathodoluminescence (CL) measurements have been performed on Ge doped and Ge/F co-doped optical fibers, in the aim of studying the spatial distributions of the emitting precursor defects present in the as-drawn optical fiber as well as those of the radiation induced centers generated by the 10 keV electron exposure. Using the CL instrument, we recorded different emission bands located in the visible spectral domain (300–750 nm) as well as CL imaging of associated defects, with a spatial resolution of about 1 µm, along the fiber transverse cross sections. In the pristine fiber, Germanium Lone Pair Centers (GLPCs) emitting at 400 nm are the main precursor sites observed in both fibers. Whereas during electron exposure, these centers are converted into other Ge-related defects. In this paper, we studied in situ their bleaching kinetic using CL monochromatic imaging. As expected, our results show that the GLPC signal decreases with the electron fluence, confirming its precursor role. Thanks to the CL abilities, we also demonstrate that the GLPC conversion into radiation induced defects (and then its bleaching kinetic) depends on the germanium concentration, opening the way to a better control of the radiation sensitivity of germanosilicate glass.

  4. Study of Te Inclusion and Related Point Defects in THM-Growth CdMnTe Crystal

    Science.gov (United States)

    Mao, Yifei; Zhang, Jijun; Min, Jiahua; Liang, Xiaoyan; Huang, Jian; Tang, Ke; Ling, Liwen; Li, Ming; Zhang, Ying; Wang, Linjun

    2018-02-01

    This study establishes a model for describing the interaction between Te inclusions, dislocations and point defects in CdMnTe crystals. The role of the complex environment surrounding the formation of Te inclusions was analyzed. Images of Te inclusions captured by scanning electron microscope and infrared microscope were used to observe the morphology of Te inclusions. The morphology of Te inclusions is discussed in light of crystallography, from the crystal growth temperature at 900°C to the melting temperature of Te inclusions using the traveling heater method. The dislocation nets around Te inclusions were calculated by counting lattice mismatches between the Te inclusions and the bulk CdMnTe at 470°C. The point defects of Te antisites were found to be gathered around Te inclusions, with dislocation climb during the cooling phase of crystal growth from 470°C to room temperature. The Te inclusions, dislocation nets and surrounding point defects are considered to be an entirety for evaluating the effect of Te inclusions on CdMnTe detector performance, and an effective mobility-lifetime product (μτ) was obtained.

  5. Role of point defects and additives in kinetics of hydrogen storage materials

    Science.gov (United States)

    van de Walle, Chris

    2010-03-01

    First-principles computational studies of hydrogen interactions with storage materials can provide direct insight into the processes of H uptake and release, and may help in developing guidelines for designing storage media with improved storage capacity and kinetics. One important conclusion is that the defects involved in kinetics of semiconducting or insulating H-storage materials are charged, and hence their formation energy is Fermi-level dependent and can be affected by the presence of impurities that change the Fermi level [1,2]. This provides an explanation for the role played by transition-metal impurities in the kinetics of NaAlH4 and related materials. Desorption of H and decomposition of NaAlH4 requires not only mass transport of H but also of Al and/or Na. This process is mediated by native defects. We have investigated the structure, stability, and migration enthalpy of native defects based on density functional theory. The results allow us to estimate diffusion activation energies for the defects that may be involved in mass transport. Most of the relevant defects exist in charge states other than neutral, and consideration of these charge states is essential for a proper description of kinetics. We propose specific new mechanisms to explain the observed activation energies and their dependence on the presence of impurities. We have also expanded our studies to materials other than NaAlH4. In the case of LiBH4 and Li4BN3H10 we have found that the calculations have predictive power in terms of identifying which impurities will actually enhance kinetics. Other complex hydrides that we are currently investigating include Li2NH and LiNH2. [4pt] [1] A. Peles and C. G. Van de Walle, Phys. Rev. B 76, 214101 (2007). [0pt] [2] C. G. Van de Walle, A. Peles, A. Janotti, and G. B. Wilson-Short, Physica B 404, 793 (2009).

  6. 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

  7. 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.

  8. Effect of single point defects on the confinement losses of air-guiding photonic bandgap fibers

    Institute of Scientific and Technical Information of China (English)

    Shi Wei-Hua; Zhao Yan; Qian Li-Guo; Chen He-Ming

    2012-01-01

    The confinement losses in air-guiding photonic bandgap fibers (PBGFs) with air hole missing are studied with the full-vector finite-element method.It is confirmed that there are two loss peaks (1.555 and 1.598 μm) if there is a hole missing in the cladding far from the core.The closer to the core the hole missing is,the larger the confinement losses are,and even no mode could propagate in the core.The main power of the fundamental mode leaks from the core to the cladding defect.The quality of PBGFs can be improved through controlling the number and position of defects.

  9. Room-temperature ferromagnetism in graphite driven by 2D networks of point defects

    Czech Academy of Sciences Publication Activity Database

    Červenka, Jiří; Katsnelson, M.I.; Flipse, C.F.J.

    2009-01-01

    Roč. 5, č. 11 (2009), s. 840-844 ISSN 1745-2473 Institutional research plan: CEZ:AV0Z10100521 Keywords : ferromagnetism * graphite * defects * magnetic force microscopy * superconductive quantum interference device Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 15.491, year: 2009 http://www.nature.com/nphys/journal/v5/n11/full/nphys1399.html

  10. A postprocessing method based on chirp Z transform for FDTD calculation of point defect states in two-dimensional phononic crystals

    International Nuclear Information System (INIS)

    Su Xiaoxing; Wang Yuesheng

    2010-01-01

    In this paper, a new postprocessing method for the finite difference time domain (FDTD) calculation of the point defect states in two-dimensional (2D) phononic crystals (PNCs) is developed based on the chirp Z transform (CZT), one of the frequency zooming techniques. The numerical results for the defect states in 2D solid/liquid PNCs with single or double point defects show that compared with the fast Fourier transform (FFT)-based postprocessing method, the method can improve the estimation accuracy of the eigenfrequencies of the point defect states significantly when the FDTD calculation is run with relatively few iterations; and furthermore it can yield the point defect bands without calculating all eigenfrequencies outside the band gaps. The efficiency and accuracy of the FDTD method can be improved significantly with this new postprocessing method.

  11. A postprocessing method based on chirp Z transform for FDTD calculation of point defect states in two-dimensional phononic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Su Xiaoxing, E-mail: xxsu@bjtu.edu.c [School of Electronic and Information Engineering, Beijing Jiaotong University, Beijing 100044 (China); Wang Yuesheng [Institute of Engineering Mechanics, Beijing Jiaotong University, Beijing 100044 (China)

    2010-09-01

    In this paper, a new postprocessing method for the finite difference time domain (FDTD) calculation of the point defect states in two-dimensional (2D) phononic crystals (PNCs) is developed based on the chirp Z transform (CZT), one of the frequency zooming techniques. The numerical results for the defect states in 2D solid/liquid PNCs with single or double point defects show that compared with the fast Fourier transform (FFT)-based postprocessing method, the method can improve the estimation accuracy of the eigenfrequencies of the point defect states significantly when the FDTD calculation is run with relatively few iterations; and furthermore it can yield the point defect bands without calculating all eigenfrequencies outside the band gaps. The efficiency and accuracy of the FDTD method can be improved significantly with this new postprocessing method.

  12. Stress Concentration in the Bulk Cr2O3: Effects of Temperature and Point Defects

    Directory of Open Access Journals (Sweden)

    Mazharul M. Islam

    2017-01-01

    Full Text Available Modeling the growth and failure of passive oxide films formed on stainless steels is of general interest for the use of stainless steel as structural material and of special interest in the context of life time extension of light water reactors in nuclear power plants. Using the DFT+U approach, a theoretical investigation on the resistance to failure of the chromium-rich inner oxide layer formed at the surface of chromium-containing austenitic alloys (stainless steel and nickel based alloys has been performed. The investigations were done for periodic bulk models. The data at the atomic scale were extrapolated by using the Universal Binding Energy Relationships (UBERs model in order to estimate the mechanical behavior of a 10 μm thick oxide scale. The calculated stress values are in good agreement with experiments. Tensile stress for the bulk chromia was observed. The effects of temperature and structural defects on cracking were investigated. The possibility of cracking intensifies at high temperature compared to 0 K investigations. Higher susceptibility to cracking was observed in presence of defects compared to nondefective oxide, in agreement with experimental observation.

  13. Use of Isobestic and Isoemission Points in Absorption and Luminescence Spectra for Study of the Transformation of Radiation Defects in Lithium Fluoride

    Science.gov (United States)

    Voitovich, A. P.; Kalinov, V. S.; Stupak, A. P.; Runets, L. P.

    2015-03-01

    Isobestic and isoemission points are recorded in the combined absorption and luminescence spectra of two types of radiation defects involved in complex processes consisting of several simultaneous parallel and sequential reactions. These points are observed if a constant sum of two terms, each formed by the product of the concentration of the corresponding defect and a characteristic integral coefficient associated with it, is conserved. The complicated processes involved in the transformation of radiation defects in lithium fluoride are studied using these points. It is found that the ratio of the changes in the concentrations of one of the components and the reaction product remains constant in the course of several simultaneous reactions.

  14. Study of point defects and matter transport in cubic face centered concentrated alloys

    International Nuclear Information System (INIS)

    Hersant, D.

    1991-01-01

    It is shown that the second moment approximation to the tight binding method allows a functional to be set up which describes transition metals, noble metals and their alloys. It is assumed that the local electronic density of states is rectangular and that the width varies from site to site. It is then shown how the Monte Carlo method can be used to study order in solid solution with a large difference in size between components: atoms of different nature are exchanged and their neighbours are simultaneously displaced in accordance with the microscopic theory of elasticity. The phase diagram of the simulated alloys is then constructed. Experimental results are qualitatively well reproduced but transition temperatures are difficult to evaluate accurately because of a bad estimation of the vibration entropy. A local tendency towards ordering due to chemical effects is shown at the defect proximity. 40 figs., 100 refs

  15. Diffusion of antimony in silicon in the presence of point defects

    International Nuclear Information System (INIS)

    Yu Xiangkun; Ma, K.B.; Chen, Q.Y.; Wang Xuemei; Liu Jiarui; Chu, W.-K.; Shao Lin; Thompson, Phillip E.

    2007-01-01

    We have investigated the diffusion of Sb in Si in the presence of defects injected by high-energy implantation of Si ions at room temperature. MeV ion implantation increases the concentrations of vacancies, which induce transient-enhanced diffusion of Sb deposited in Si. We observed a significant enhancement of Sb diffusion. Secondary ions mass spectroscopy has been performed on the implanted samples before and after annealing. Rutherford-backscattering spectrometry has been used to characterize the high-energy implantation damage. By fitting diffusion profiles to a linear diffusive model, information about atomic scale diffusion of Sb, i.e. the generation rate of mobile state Sb and its mean migration length were extracted

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

    Science.gov (United States)

    Akkad, Fikry El; Joseph, Sudeep

    2012-07-01

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

  17. A Point Mutation in p190A RhoGAP Affects Ciliogenesis and Leads to Glomerulocystic Kidney Defects.

    Directory of Open Access Journals (Sweden)

    Katherine Stewart

    2016-02-01

    Full Text Available Rho family GTPases act as molecular switches regulating actin cytoskeleton dynamics. Attenuation of their signaling capacity is provided by GTPase-activating proteins (GAPs, including p190A, that promote the intrinsic GTPase activity of Rho proteins. In the current study we have performed a small-scale ENU mutagenesis screen and identified a novel loss of function allele of the p190A gene Arhgap35, which introduces a Leu1396 to Gln substitution in the GAP domain. This results in decreased GAP activity for the prototypical Rho-family members, RhoA and Rac1, likely due to disrupted ordering of the Rho binding surface. Consequently, Arhgap35-deficient animals exhibit hypoplastic and glomerulocystic kidneys. Investigation into the cystic phenotype shows that p190A is required for appropriate primary cilium formation in renal nephrons. P190A specifically localizes to the base of the cilia to permit axoneme elongation, which requires a functional GAP domain. Pharmacological manipulations further reveal that inhibition of either Rho kinase (ROCK or F-actin polymerization is able to rescue the ciliogenesis defects observed upon loss of p190A activity. We propose a model in which p190A acts as a modulator of Rho GTPases in a localized area around the cilia to permit the dynamic actin rearrangement required for cilia elongation. Together, our results establish an unexpected link between Rho GTPase regulation, ciliogenesis and glomerulocystic kidney disease.

  18. Thermodynamic stability of boron : The role of defects and zero point motion

    NARCIS (Netherlands)

    van Setten, Michiel J.; Uijttewaal, Matthe A.; de Wijs, Gilles A.; de Groot, Robert A.

    2007-01-01

    Its low weight, high melting point, and large degree of hardness make elemental boron a technologically interesting material. The large number of allotropes, mostly containing over a hundred atoms in the unit cell, and their difficult characterization challenge both experimentalists and

  19. Thermodynamic Stability of Boron : The Role of Defects and Zero Point Motion

    NARCIS (Netherlands)

    Setten, Michiel J. van; Uijttewaal, Matthé A.; Wijs, Gilles A. de; Groot, Robert A. de

    2007-01-01

    Its low weight, high melting point, and large degree of hardness make elemental boron a technologically interesting material. The large number of allotropes, mostly containing over a hundred atoms in the unit cell, and their difficult characterization challenge both experimentalists and

  20. The establishment of atrial septal defect model with interventional management canine: its applied anatomy and technical points

    International Nuclear Information System (INIS)

    Zhu Yufeng; Huang Xinmiao; Bei Yuan; Wang Wei; Hu Jianqiang; Qin Yongwen

    2010-01-01

    Objective: To provide the relevant applied anatomic information for the preparation of atrial septal defect (ASD) model with transcatheter management in canine,and to discuss the technical points in making ASD model under DSA guidance. Methods: Anatomical measurements of the heart specimens,which were obtained from 15 healthy adult hybrid dogs (9 males and 6 females), were performed, from which the relevant anatomic parameters of the atrial septum were calculated. Cardiac 3D reconstruction with 64-sliced spiral CT scan was carried out in 5 dogs and the results were analyzed. According to the trans-illuminated position and angle obtained from 3D reconstruction images both the puncturing of the atrial septum with Brokenbrough needle and the balloon dilatation under fluoroscopic guidance were conducted in 20 dogs (body weight 17 -22 kg) to prepare ASD model. Results: The length and the width of the interauricular septum were (17.8 ± 4.3) mm and (14.5 ± 3.8) mm, respectively. The oval fossa was (11.2 ± 2.7) mm long and (8.7±1.9) mm wide. The distance from the central point of oval fossa to the central point of the orifice of coronary sinus was (7.2 ± 1.3) mm, which was (9.9 ± 1.5) mm to the center of the membranous atrial septum, (13.6 ± 3.1) mm to the middle point of septal tricuspid valve, (12.1 ± 2.3) mm to the central point of the bottom of aortic eminence and (11.3 ± 1.9) mm to the middle point of anterior bicuspid valve. The angle between atrial septal plane and sagittal plane was 15 degree ± 5 degree, and the angle between atrial septal plane and coronal plane was 75 degree ± 5 degree. Thus, the puncture of the interauricular septum was carried out with the dog in right anterior oblique position at 75 degree ± 5 degree. Of the total 20 dogs, ASD model was successfully established in 18, failure of the puncturing occurred in the remaining two, of which one died of cardiac tamponade after the procedure and the other one died of mistakenly puncturing

  1. Nonstoichiometry, point defects and magnetic properties in Sr2FeMoO6−δ double perovskites

    International Nuclear Information System (INIS)

    Kircheisen, R.; Töpfer, J.

    2012-01-01

    The phase stability, nonstoichiometry and point defect chemistry of polycrystalline Sr 2 FeMoO 6−δ (SFMO) was studied by thermogravimety at 1000, 1100, and 1200 °C. Single-phase SFMO exists between −10.2≤log pO 2 ≤−13.7 at 1200 °C. At lower oxygen partial pressure a mass loss signals reductive decomposition. At higher pO 2 a mass gain indicates oxidative decomposition into SrMoO 4 and SrFeO 3−x . The nonstoichiometry δ at 1000, 1100, and 1200 °C was determined as function of pO 2 . SFMO is almost stoichiometric at the upper phase boundary (e.g. δ=0.006 at 1200 °C and log pO 2 =−10.2) and becomes more defective with decreasing oxygen partial pressure (e.g. δ=0.085 at 1200 °C and log pO 2 =−13.5). Oxygen vacancies are shown to represent majority defects. From the temperature dependence of the oxygen vacancy concentration the defect formation enthalpy was estimated (ΔH OV =253±8 kJ/mol). Samples of different nonstoichiometry δ were prepared by quenching from 1200 °C at various pO 2 . An increase of the unit cell volume with increasing defect concentration δ was found. The saturation magnetization is reduced with increasing nonstoichiometry δ. This demonstrates that in addition to Fe/Mo site disorder, oxygen nonstoichiometry is another source of reduced magnetization values. - Graphical abstract: Nonstoichiometry δ of Sr 2 FeMoO 6−δ as function of oxygen partial pressure at 1000, 1100, and 1200 °C. Highlights: ► Sr 2 FeMoO 6−δ is stable at T=1200 °C at low pO 2 only. ► Nonstoichiometry δ measured at 1200, 1100, and 1000 °C. ► Increase of oxygen vacancy concentration with lower pO 2 . ► Reduction of magnetization with increasing nonstoichiometry δ.

  2. Combined effect of oxygen deficient point defects and Ni doping in radio frequency magnetron sputtering deposited ZnO thin films

    Energy Technology Data Exchange (ETDEWEB)

    Saha, B., E-mail: biswajit.physics@gmail.com [Thin Film and Nano Science Laboratory, Department of Physics, Jadavpur University, 700 032 Kolkata (India); Department of Physics, National Institute of Technology Agartala, Jirania 799046, Tripura (India); Das, N.S.; Chattopadhyay, K.K. [Thin Film and Nano Science Laboratory, Department of Physics, Jadavpur University, 700 032 Kolkata (India)

    2014-07-01

    Ni doped ZnO thin films with oxygen deficiency have been synthesized on glass substrates by radio frequency magnetron sputtering technique using argon plasma. The combined effect of point defects generated due to oxygen vacancies and Ni doping on the optical and electrical properties of ZnO thin films has been studied in this work. Ni doping concentrations were varied and the structural, optical and electrical properties of the films were studied as a function of doping concentrations. The films were characterized with X-ray diffractometer, UV–Vis–NIR spectrophotometer, X-ray photoelectron spectroscopy, atomic force microscopy and electrical conductivity measurements. Oxygen deficient point defects (Schottky defects) made the ZnO thin film highly conducting while incorporation of Ni dopant made it more functional regarding their electrical and optical properties. The films were found to have tunable electrical conductivity with Ni doping concentrations. - Highlights: • ZnO thin films prepared by radio frequency magnetron sputtering technique • Synthesis process was stimulated to introduce Schottky-type point defects. • Point defects and external doping of Ni made ZnO thin films more functional. • Point defect induced high electrical conductivity in ZnO thin film. • Significant shift in optical bandgap observed in ZnO with Ni doping concentrations.

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

    Energy Technology Data Exchange (ETDEWEB)

    Bhatia, M. A.; Solanki, K. N., E-mail: kiran.solanki@asu.edu [School for Engineering of Matter, Transport, and Energy, Arizona State University, Tempe, Arizona 85287 (United States); Groh, S. [Institute of Mechanics and Fluid Dynamics, TU Bergakademie Freiberg, Freiberg 09556 (Germany)

    2014-08-14

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

  4. Point defect induced degradation of electrical properties of Ga2O3 by 10 MeV proton damage

    Science.gov (United States)

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

    2018-01-01

    Deep electron and hole traps in 10 MeV proton irradiated high-quality β-Ga2O3 films grown by Hydride Vapor Phase Epitaxy (HVPE) on bulk β-Ga2O3 substrates were measured by deep level transient spectroscopy with electrical and optical injection, capacitance-voltage profiling in the dark and under monochromatic irradiation, and also electron beam induced current. Proton irradiation caused the diffusion length of charge carriers to decrease from 350-380 μm in unirradiated samples to 190 μm for a fluence of 1014 cm-2, and this was correlated with an increase in density of hole traps with optical ionization threshold energy near 2.3 eV. These defects most likely determine the recombination lifetime in HVPE β-Ga2O3 epilayers. Electron traps at Ec-0.75 eV and Ec-1.2 eV present in as-grown samples increase in the concentration after irradiation and suggest that these centers involve native point defects.

  5. Computational design and biophysical characterization of aggregation-resistant point mutations for γD crystallin illustrate a balance of conformational stability and intrinsic aggregation propensity.

    Science.gov (United States)

    Sahin, Erinc; Jordan, Jacob L; Spatara, Michelle L; Naranjo, Andrea; Costanzo, Joseph A; Weiss, William F; Robinson, Anne Skaja; Fernandez, Erik J; Roberts, Christopher J

    2011-02-08

    γD crystallin is a natively monomeric eye-lens protein that is associated with hereditary juvenile cataract formation. It is an attractive model system as a multidomain Greek-key protein that aggregates through partially folded intermediates. Point mutations M69Q and S130P were used to test (1) whether the protein-design algorithm RosettaDesign would successfully predict mutants that are resistant to aggregation when combined with informatic sequence-based predictors of peptide aggregation propensity and (2) how the mutations affected relative unfolding free energies (ΔΔG(un)) and intrinsic aggregation propensity (IAP). M69Q was predicted to have ΔΔG(un) ≫ 0, without significantly affecting IAP. S130P was predicted to have ΔΔG(un) ∼ 0 but with reduced IAP. The stability, conformation, and aggregation kinetics in acidic solution were experimentally characterized and compared for the variants and wild-type (WT) protein using circular dichroism and intrinsic fluorescence spectroscopy, calorimetric and chemical unfolding, thioflavin-T binding, chromatography, static laser light scattering, and kinetic modeling. Monomer secondary and tertiary structures of both variants were indistinguishable from WT, while ΔΔG(un) > 0 for M69Q and ΔΔG(un) < 0 for S130P. Surprisingly, despite being the least conformationally stable, S130P was the most resistant to aggregation, indicating a significant decrease of its IAP compared to WT and M69Q.

  6. A point defect model for the general and pitting corrosion on iron-oxide-electrolyte interface deduced from current oscillations

    CERN Document Server

    Pagitsas, M; Sazou, D

    2003-01-01

    Analysis of the passive-active oscillatory region of the Fe-0.75 M H sub 2 SO sub 4 system, perturbed by adding small amounts of halide species, allow the distinction between pitting and general corrosion. Complex periodic and aperiodic current oscillations characterize pitting corrosion whereas monoperiodic oscillations of a relaxation type indicate general corrosion. A point defect model (PDM) is considered for the microscopic description of the growth and breakdown of the iron oxide film. The physicochemical processes leading to different types of corrosion can be clarified in terms of the PDM. Occupation of an anion vacancy by a halide ion results in the localized attack of the passive oxide and pitting corrosion. On the other hand, the formation of surface soluble iron complexes is related to the uniform dissolution of the passive oxide and general corrosion.

  7. Monte-Carlo simulation of the evolution of point defects in solids under non-equilibrium conditions

    International Nuclear Information System (INIS)

    Maurice, Francoise; Doan, N.V.

    1981-11-01

    This report was written in order to serve as a guide for courageous users who want to tackle the problem of the evolution of point defect populations in a solid under non-equilibrium conditions by the Monte-Carlo technique. The original program, developed by Lanore in her swelling investigations on solids under irradiation by different particles, was generalized in order to take into account the effects and the phenomena related to the presence of solute atoms. Detailed descriptions of the simulation model, computational procedures and formulae used in the calculations are given. Two examples are shown to illustrate the applications to the swelling phenomenon: first, the effect to temperature or dose rate changes on void-swelling in electron-irradiated copper; second, the influence of solute atoms on the void nucleation in electron-irradiated nickel [fr

  8. New Analysis of Solute Drag in AA5754 by Precise Determination of Point Defect Generation and the Orowan Relation

    Science.gov (United States)

    Diak, Brad J.; Penlington, Alex; Saimoto, Shig

    Serrated deformation in Al-Mg alloys creates problems that affect consumer product acceptability. This effect is usually attributed to the Portevin-LeChâtelier effect. In this study the inverse PLC effect due to solute drag on moving dislocations is examined in AA5754. The drag mechanism is dependent on the diffusivity of the solute which is in-turn dependent on the point defect evolution during deformation. Experimental determination of the parabolic James-Barnett drag profile by strain rate change experiments indicates the peak stress is centered at 1.5×10-9m/s, which requires a mechanical formation energy for vacancies of 0.4eV/at. A new slip-based constitutive relation was used to determine the evolution of vacancy volume fraction with deformation with strain, which is greater than the volume fraction of vacancies predicted by the solute drag profile.

  9. Magnetic properties of point defect interaction with impurity atoms in Fe-Cr alloys

    Science.gov (United States)

    Nguyen-Manh, D.; Lavrentiev, M. Yu.; Dudarev, S. L.

    2009-04-01

    An integrated ab initio and statistical Monte Carlo investigation has been recently carried out to model the thermodynamic and kinetic properties of Fe-Cr alloys. We found that the conventional Fe-Cr phase diagram is not adequate at low temperature region where the magnetic contribution to the free energy plays an important role in the prediction of an ordered Fe 15Cr phase and its negative enthalpy of formation. The origin of the anomalous thermodynamic and magnetic properties of Fe-Cr alloys can be understood using a tight-binding Stoner model combined with the charge neutrality condition. We investigate the environmental dependence of magnetic moment distributions for various self-interstitial atom dumbbells configurations using spin density maps found using density functional theory calculations. The mixed dumbbell Fe-Cr and Fe-Mn binding energies are found to be positive due to magnetic interactions. Finally, we discuss the relationship between the migration energy of vacancy in Fe-Cr alloys and magnetism at the saddle point configuration.

  10. Impurity-related point defects and gamma-radiation response of massive quartz from the Borborema pegmatite province, in Brazil

    International Nuclear Information System (INIS)

    Miranda, Milena Ribas de; Gonzaga, Raysa Sthefany Gomes; Guzzo, Pedro Luiz; Barreto, Sandra de Brito; Melgarejo, Joan Carles

    2012-01-01

    This work has investigated the changes induced by γ-radiation on impurity-related point defects in massive rose quartz from one deposit located at The Borborema Pegmatite Province (Northeast Region, in Brazil). Samples extracted from rose and colorless (milky) quartz blocks were irradiated with doses of 60 Co, from 0.5 to 96 kGy. Point defects related to Al, Ge, Li and OH were measured by optical, infrared, and electron paramagnetic resonance spectroscopy, prior and after irradiation. The contents of Al, Li, Ge, Fe, Ti and other impurities were measured by inductively-coupled plasma mass spectrometry in quartz fragments exhibiting rose, pale-rose, and milky colorations. It was found that [AlO 4 ] 0 , [AlO 4 /H] 0 and [GeO 4 /Li] 0 were generated by the dissociation of [AlO 4 /Li] 0 and [Li-OH] centers with doses as lower as 0.5 kGy. Above 8 kGy, the electron paramagnetic resonance signal related to [GeO 4 /Li] 0 decreases due to the intense mobility of Li species throughout the quartz lattice, giving rise to E' 1 centers perturbed by Ge. The increase in [AlO 4 ] 0 content with γ doses and the consequent rise in the intensity of smoky color were similar for both rose and colorless quartz. Scanning electron microscopy carried out in insoluble residues obtained after chemical dissolution of each type of quartz revealed the presence of nanometric fibers only in rose specimens. These results suggested that the cause of rose color in massive quartz from Borborema Pegmatite Province is probably related to the presence of dumortierite inclusions. (author)

  11. Atomistic simulation of ideal shear strength, point defects, and screw dislocations in bcc transition metals: Mo as a prototype

    International Nuclear Information System (INIS)

    Xu, W.; Moriarty, J.A.

    1996-01-01

    Using multi-ion interatomic potentials derived from first-principles generalized pseudopotential theory, we have studied ideal shear strength, point defects, and screw dislocations in the prototype bcc transition metal molybdenum (Mo). Many-body angular forces, which are important to the structural and mechanical properties of such central transition metals with partially filled d bands, are accounted for in the present theory through explicit three- and four-ion potentials. For the ideal shear strength of Mo, our computed results agree well with those predicted by full electronic-structure calculations. For point defects in Mo, our calculated vacancy-formation and activation energies are in excellent agreement with experimental results. The energetics of six self-interstitial configurations have also been investigated. The left-angle 110 right-angle split dumbbell interstitial is found to have the lowest formation energy, in agreement with the configuration found by x-ray diffuse scattering measurements. In ascending order, the sequence of energetically stable interstitials is predicted to be left-angle 110 right-angle split dumbbell, crowdion, left-angle 111 right-angle split dumbbell, tetrahedral site, left-angle 001 right-angle split dumbbell, and octahedral site. In addition, the migration paths for the left-angle 110 right-angle dumbbell self-interstitial have been studied. The migration energies are found to be 3 endash 15 times higher than previous theoretical estimates obtained using simple radial-force Finnis-Sinclair potentials. Finally, the atomic structure and energetics of left-angle 111 right-angle screw dislocations in Mo have been investigated. We have found that the so-called open-quote open-quote easy close-quote close-quote core configuration has a lower formation energy than the open-quote open-quote hard close-quote close-quote one, consistent with previous theoretical studies. (Abstract Truncated)

  12. Lithium niobate. Defects, photorefraction and ferroelectric switching

    Energy Technology Data Exchange (ETDEWEB)

    Volk, Tatyana [Russian Academy of Sciences, Inst. for Crystallography, Moscow (Russian Federation); Woehlecke, Manfred [Osnabrueck Univ. (Germany). Fachbereich Physik

    2008-07-01

    The book presents the current state of studies of point defects, both intrinsic and extrinsic (impurities, radiation centers, etc.), in LiNbO{sub 3}. The contribution of intrinsic defects to photoinduced charge transport, i.e. to the photorefraction, is explained. The photorefractive and optical properties of LiNbO{sub 3} crystals with different stoichiometry and of those doped with so-called ''optical-damage resistant'' impurities controlling the intrinsic defect structure are described in detail. Applications included are to the problem of non-erasable recording of photorefractive holograms in LiNbO{sub 3} and the current situation of studies in the ferroelectric switching and domain structure of LiNbO{sub 3}, as well as the creation of periodically-poled structures for the optical frequency conversion. (orig.)

  13. The influence of point defects on the entropy profiles of Lithium Ion Battery cathodes: a lattice-gas Monte Carlo study

    International Nuclear Information System (INIS)

    Mercer, Michael P.; Finnigan, Sophie; Kramer, Denis; Richards, Daniel; Hoster, Harry E.

    2017-01-01

    In-situ diagnostic tools have become established to as a means to understanding the aging processes that occur during charge/discharge cycles in Li-ion batteries (LIBs). One electrochemical thermodynamic technique that can be applied to this problem is known as entropy profiling. Entropy profiles are obtained by monitoring the variation in the open circuit potential as a function of temperature. The peaks in these profiles are related to phase transitions, such as order/disorder transitions, in the lattice. In battery aging studies of cathode materials, the peaks become suppressed but the mechanism by which this occurs is currently poorly understood. One suggested mechanism is the formation of point defects. Intentional modifications of LIB electrodes may also lead to the introduction of point defects. To gain quantitative understanding of the entropy profile changes that could be caused by point defects, we have performed Monte Carlo simulations on lattices of variable defect content. As a model cathode, we have chosen manganese spinel, which has a well-described order-disorder transition when it is half filled with Li. We assume, in the case of trivalent defect substitution (M = Cr,Co) that each defect M permanently pins one Li atom. This assumption is supported by Density Functional Theory (DFT) calculations. Assuming that the distribution of the pinned Li sites is completely random, we observe the same trend in the change in partial molar entropy with defect content as observed in experiment: the peak amplitudes become increasing suppressed as the defect fraction is increased. We also examine changes in the configurational entropy itself, rather than the entropy change, as a function of the defect fraction and analyse these results with respect to the ones expected for an ideal solid solution. We discuss the implications of the quantitative differences between some of the results obtained from the model and the experimentally observed ones.

  14. The thermal expansion of gold: point defect concentrations and pre-melting in a face-centred cubic metal.

    Science.gov (United States)

    Pamato, Martha G; Wood, Ian G; Dobson, David P; Hunt, Simon A; Vočadlo, Lidunka

    2018-04-01

    On the basis of ab initio computer simulations, pre-melting phenomena have been suggested to occur in the elastic properties of hexagonal close-packed iron under the conditions of the Earth's inner core just before melting. The extent to which these pre-melting effects might also occur in the physical properties of face-centred cubic metals has been investigated here under more experimentally accessible conditions for gold, allowing for comparison with future computer simulations of this material. The thermal expansion of gold has been determined by X-ray powder diffraction from 40 K up to the melting point (1337 K). For the entire temperature range investigated, the unit-cell volume can be represented in the following way: a second-order Grüneisen approximation to the zero-pressure volumetric equation of state, with the internal energy calculated via a Debye model, is used to represent the thermal expansion of the 'perfect crystal'. Gold shows a nonlinear increase in thermal expansion that departs from this Grüneisen-Debye model prior to melting, which is probably a result of the generation of point defects over a large range of temperatures, beginning at T / T m > 0.75 (a similar homologous T to where softening has been observed in the elastic moduli of Au). Therefore, the thermodynamic theory of point defects was used to include the additional volume of the vacancies at high temperatures ('real crystal'), resulting in the following fitted parameters: Q = ( V 0 K 0 )/γ = 4.04 (1) × 10 -18  J, V 0 = 67.1671 (3) Å 3 , b = ( K 0 ' - 1)/2 = 3.84 (9), θ D = 182 (2) K, ( v f /Ω)exp( s f / k B ) = 1.8 (23) and h f = 0.9 (2) eV, where V 0 is the unit-cell volume at 0 K, K 0 and K 0 ' are the isothermal incompressibility and its first derivative with respect to pressure (evaluated at zero pressure), γ is a Grüneisen parameter, θ D is the Debye temperature, v f , h f and s f are the vacancy formation volume, enthalpy and entropy

  15. Point defects and irradiation in oxides: simulations at the atomic scale; Defauts ponctuels et irradiation dans les oxydes: simulation a l'echelle atomique

    Energy Technology Data Exchange (ETDEWEB)

    Crocombette, J.P

    2005-12-15

    The studies done by Jean-Paul Crocombette between 1996 and 2005 in the Service de Recherches de Metallurgie Physique of the Direction de l'Energie Nucleaire in Saclay are presented in this Habilitation thesis. These works were part of the material science researches on the ageing, especially under irradiation, of oxides of interest for the nuclear industry. In this context simulation studies at the atomic scale were performed on two elementary components of ageing under irradiation : point defects and displacement cascades ; using two complementary simulation techniques : ab initio electronic structure calculations and empirical potential molecular dynamics. The first part deals with point defects : self defects (vacancies or interstitials) or hetero-atomic dopants. One first recalls the energetics of such defects in oxides, the specific features of defects calculations and the expected accuracy of these calculations. Then one presents the results obtained on uranium dioxide, oxygen in silver and amorphous silica. The second part tackles the modelling of disintegration recoil nuclei in various?displacement cascades created by crystalline matrices for actinide waste disposal. Cascade calculations give access to the amorphization mechanisms under irradiation of these materials. One thus predicts that the amorphization in zircon takes place directly in the tracks whereas in lanthanum zirconate, the amorphization proceeds through the accumulation of point defects. Finally the prospects of these studies are discussed. (author)

  16. Adsorption and Photodesorption of CO from Charged Point Defects on TiO 2 (110)

    Energy Technology Data Exchange (ETDEWEB)

    Mu, Rentao; Dahal, Arjun P.; Wang, Zhitao; Dohnalek, Zdenek; Kimmel, Gregory A.; Petrik, Nikolay G.; Lyubinetsky, Igor V.

    2017-09-12

    Adsorption and photodesorption of weakly-bound carbon monoxide, CO, from reduced and hydroxylated rutile TiO2(110) (r- and h- TiO2(110)) at sub-monolayer coverages is studied with atomically-resolved scanning tunneling microscopy (STM) along with ensemble-averaged temperature-programmed desorption (TPD) and angle-resolved photon-stimulated desorption (PSD) at low temperatures ( 50 K). STM data weighted by the concentration of each kind of adsorption sites on r-TiO2(110) give an adsorption probability which is the highest for the bridging oxygen vacancies (VO) and very low for the Ti5c sites closest to VO. Occupancy of the remaining Ti5c sites with CO is significant, but smaller than for VO. The probability distribution for the different adsorption sites corresponds to a very small difference in CO adsorption energies: < 0.02 eV. We also find that UV irradiation stimulates both diffusion and desorption of CO at low temperature. CO photodesorbs primarily from the vacancies with a bi-modal angular distribution. In addition to a major, normal to the surface component, there is a broader cosine component indicating scattering from the surface which likely also leads to photo-stimulated diffusion. Hydroxylation of VO’s does not significantly change the CO PSD yield and angular distribution, indicating that not atomic but rather electronic surface defects are involved in the site-specific PSD process. We suggest that photodesorption can be initiated by recombination of photo-generated holes with excess unpaired electrons localized near the surface point-defect (either VO or bridging hydroxyl), leading to the surface atoms rearrangement and ejection of the weakly-bound CO molecules.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  18. Intrinsic defects, nonstoichiometry and aliovalent doping of A.sup.2+./sup. B.sup.4+./sup.O.sub.3./sub. perovskite scintillators

    Czech Academy of Sciences Publication Activity Database

    Casillas-Trujillo, L.; Andersson, D.A.; Dorado, B.; Nikl, Martin; Sickafus, K.E.; McClellan, K.J.; Stanek, C.R.

    2014-01-01

    Roč. 251, č. 11 (2014), s. 2279-2286 ISSN 0370-1972 Institutional support: RVO:68378271 Keywords : atomistic simulation * defects * nonstoichiometry * perovskites * scintillators Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.489, year: 2014

  19. Combining the 3D model generated from point clouds and thermography to identify the defects presented on the facades of a building

    Science.gov (United States)

    Huang, Yishuo; Chiang, Chih-Hung; Hsu, Keng-Tsang

    2018-03-01

    Defects presented on the facades of a building do have profound impacts on extending the life cycle of the building. How to identify the defects is a crucial issue; destructive and non-destructive methods are usually employed to identify the defects presented on a building. Destructive methods always cause the permanent damages for the examined objects; on the other hand, non-destructive testing (NDT) methods have been widely applied to detect those defects presented on exterior layers of a building. However, NDT methods cannot provide efficient and reliable information for identifying the defects because of the huge examination areas. Infrared thermography is often applied to quantitative energy performance measurements for building envelopes. Defects on the exterior layer of buildings may be caused by several factors: ventilation losses, conduction losses, thermal bridging, defective services, moisture condensation, moisture ingress, and structure defects. Analyzing the collected thermal images can be quite difficult when the spatial variations of surface temperature are small. In this paper the authors employ image segmentation to cluster those pixels with similar surface temperatures such that the processed thermal images can be composed of limited groups. The surface temperature distribution in each segmented group is homogenous. In doing so, the regional boundaries of the segmented regions can be identified and extracted. A terrestrial laser scanner (TLS) is widely used to collect the point clouds of a building, and those point clouds are applied to reconstruct the 3D model of the building. A mapping model is constructed such that the segmented thermal images can be projected onto the 2D image of the specified 3D building. In this paper, the administrative building in Chaoyang University campus is used as an example. The experimental results not only provide the defect information but also offer their corresponding spatial locations in the 3D model.

  20. Point defects in lithium fluoride films for micro-radiography, X-ray microscopy and photonic applications

    Energy Technology Data Exchange (ETDEWEB)

    Bonfigli, F.; Flora, F.; Marolo, T.; Montereali, R.M.; Baldacchini, G. [ENEA, UTS Tecnologie Fisiche Avanzate, C.R. Frascati, Via E. Fermi, 45, 00044 Frascati (Rome) (Italy); Faenov, A.Ya.; Pikuz, T.A. [MISDC of VNIIFTRI Mendeleevo, Moscow region, 141570 (Russian Federation); Nichelatti, E. [ENEA, UTS Tecnologie Fisiche Avanzate, C.R. Casaccia, Via Anguillarese, 301, 00060 Santa Maria di Galeria (Rome) (Italy); Reale, L. [Universita dell' Aquila e INFN, Dip. di Fisica, Coppito, L' Aquila (Italy)

    2005-01-01

    Point defects in lithium fluoride (LiF) have recently attracted renewed attention due the exciting results obtained in the realisation of miniaturised optical devices. Among light-emitting materials, LiF is of particular interest because it is almost not hygroscopic and can host, even at room temperature, stable color centers (CCs) that emit light in the visible and in the near infrared spectral range under optical excitation. The increasing demand for low-dimensionality photonic devices imposes the use of advanced irradiation methods for producing luminescent structures with high spatial resolution. An innovative irradiation technique to produce luminescent CCs in LiF crystals and films by using an extreme ultra-violet and soft X-ray laser-plasma source will be presented. This technique is capable to induce colored patterns with submicrometric spatial resolution on large areas in a short exposure time as compared with other irradiation methods. Luminescent regular arrays produced by this irradiation technique will be shown. Recently, the idea of using a LiF film as image detector for X-ray microscopy and micro-radiography based on optically-stimulated luminescence from CCs has been developed. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. Electrically active point defects in Mg implanted n-type GaN grown by metal-organic chemical vapor deposition

    Science.gov (United States)

    Alfieri, G.; Sundaramoorthy, V. K.; Micheletto, R.

    2018-05-01

    Magnesium (Mg) is the p-type doping of choice for GaN, and selective area doping by ion implantation is a routine technique employed during device processing. While electrically active defects have been thoroughly studied in as-grown GaN, not much is known about defects generated by ion implantation. This is especially true for the case of Mg. In this study, we carried out an electrical characterization investigation of point defects generated by Mg implantation in GaN. We have found at least nine electrically active levels in the 0.2-1.2 eV energy range, below the conduction band. The isochronal annealing behavior of these levels showed that most of them are thermally stable up to 1000 °C. The nature of the detected defects is then discussed in the light of the results found in the literature.

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

    Science.gov (United States)

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

    2011-11-01

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

  3. 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.

  4. A review on the effects of TiO2 surface point defects on CO2 photoreduction with H2O

    Directory of Open Access Journals (Sweden)

    Huilei Zhao

    2017-03-01

    Full Text Available Photocatalytic reduction of CO2 with water by photocatalysts such as TiO2 to produce solar fuels is an attractive approach to alleviate the environmental influences of greenhouse gases and in the meantime produce valuable carbon-neutral fuels. Among the materials properties that affect catalytic activity of CO2 photoreduction, the point defect on TiO2 is one of the most important but not frequently addressed and well understood in the literature. In this review, we have examined the major influences of TiO2 point defects on CO2 photoreduction with H2O, by changing the catalysts' gas adsorption capabilities, optical properties, and electronic structures. In addition, the performances of various defective TiO2 toward CO2 photoreduction are summarized and compared in terms of productivity, selectivity, and stability. We hope this review can contribute to understanding the mechanism of CO2 photoreduction on defective TiO2 and provide insights to the design of highly efficient defect-rich TiO2 to boost the CO2 utilization.

  5. Production and aging of paramagnetic point defects in P-doped floating zone silicon irradiated with high fluence 27 MeV electrons

    Science.gov (United States)

    Joita, A. C.; Nistor, S. V.

    2018-04-01

    Enhancing the long term stable performance of silicon detectors used for monitoring the position and flux of the particle beams in high energy physics experiments requires a better knowledge of the nature, stability, and transformation properties of the radiation defects created over the operation time. We report the results of an electron spin resonance investigation in the nature, transformation, and long term stability of the irradiation paramagnetic point defects (IPPDs) produced by high fluence (2 × 1016 cm-2), high energy (27 MeV) electrons in n-type, P-doped standard floating zone silicon. We found out that both freshly irradiated and aged (i.e., stored after irradiation for 3.5 years at 250 K) samples mainly contain negatively charged tetravacancy and pentavacancy defects in the first case and tetravacancy defects in the second one. The fact that such small cluster vacancy defects have not been observed by irradiation with low energy (below 5 MeV) electrons, but were abundantly produced by irradiation with neutrons, strongly suggests the presence of the same mechanism of direct formation of small vacancy clusters by irradiation with neutrons and high energy, high fluence electrons, in agreement with theoretical predictions. Differences in the nature and annealing properties of the IPPDs observed between the 27 MeV electrons freshly irradiated, and irradiated and aged samples were attributed to the presence of a high concentration of divacancies in the freshly irradiated samples, defects which transform during storage at 250 K through diffusion and recombination processes.

  6. On the application of the weak-beam technique to the determination of the sizes of small point-defect clusters in ion-irradiated copper

    International Nuclear Information System (INIS)

    Jenkins, M. L.

    1998-01-01

    We have made an analysis of the conditions necessary for the successful use of the weak-beam technique for identifying and characterizing small point-defect clusters in ion-irradiated copper. The visibility of small defects was found to depend only weakly on the magnitude of the beam-convergence. In general, the image sizes of small clusters were found to be most sensitive to the magnitude of Sa with the image sizes of some individual defects changing by large amounts with changes as small as 0.025 nm -1 . The most reliable information on the true defect size is likely to be obtained by taking a series of 5-9 micrographs with a systematic variation of deviation parameter from 0.2-0.3 nm -1 . This procedure allows size information to be obtained down to a resolution limit of about 0.5 nm for defects situated throughout a foil thickness of 60 nm. The technique has been applied to the determination of changes in the sizes of small defects produced by a low-temperature in-situ irradiation and annealing experiment

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    We have used an Object Kinetic Monte Carlo (OKMC) model to simulate the long term evolution of the primary damage in Fe 70 Cr 20 Ni 10 alloys. The mean number of Frenkel pairs created by different Primary Knocked on Atoms (PKA) was estimated by Molecular Dynamics using a ternary EAM potential developed in the framework of the PERFORM-60 European project. This number was then used to obtain the vacancy–interstitial recombination distance required in the calculation of displacement cascades in the Binary Collision Approximation (BCA) with code MARLOWE (Robinson, 1989). The BCA cascades have been generated in the 10–100 keV range with the MARLOWE code and two different screened Coulomb potentials, namely, the Molière approximation to the Thomas–Fermi potential and the so-called “Universal” potential by Ziegler, Biersack and Littmark (ZBL). These cascades have been used as input to the OKMC code LAKIMOCA (Domain et al., 2004), with a set of parameters for describing the mobility of point defect clusters based on ab initio calculations and experimental data. The cluster size distributions have been estimated for irradiation doses of 0.1 and 1 dpa, and a dose rate of 10 −7 dpa/s at 600 K. We demonstrate that, like in the case of BCC iron, cluster size distributions in the long term are independent of the cascade energy and that the recursive cascade model suggested for BCC iron in Souidi et al. (2011) also applies to FCC Fe 70 Cr 20 Ni 10. The results also show that the influence of the BCA potential is sizeable but the qualitative correspondence in the predicted long term evolution is excellent

  8. On the interplay between phonon-boundary scattering and phonon-point-defect scattering in SiGe thin films

    Science.gov (United States)

    Iskandar, A.; Abou-Khalil, A.; Kazan, M.; Kassem, W.; Volz, S.

    2015-03-01

    This paper provides theoretical understanding of the interplay between the scattering of phonons by the boundaries and point-defects in SiGe thin films. It also provides a tool for the design of SiGe-based high-efficiency thermoelectric devices. The contributions of the alloy composition, grain size, and film thickness to the phonon scattering rate are described by a model for the thermal conductivity based on the single-mode relaxation time approximation. The exact Boltzmann equation including spatial dependence of phonon distribution function is solved to yield an expression for the rate at which phonons scatter by the thin film boundaries in the presence of the other phonon scattering mechanisms. The rates at which phonons scatter via normal and resistive three-phonon processes are calculated by using perturbation theories with taking into account dispersion of confined acoustic phonons in a two dimensional structure. The vibrational parameters of the model are deduced from the dispersion of confined acoustic phonons as functions of temperature and crystallographic direction. The accuracy of the model is demonstrated with reference to recent experimental investigations regarding the thermal conductivity of single-crystal and polycrystalline SiGe films. The paper describes the strength of each of the phonon scattering mechanisms in the full temperature range. Furthermore, it predicts the alloy composition and film thickness that lead to minimum thermal conductivity in a single-crystal SiGe film, and the alloy composition and grain size that lead to minimum thermal conductivity in a polycrystalline SiGe film.

  9. Intrinsic Motivation.

    Science.gov (United States)

    Deci, Edward L.

    The paper draws together a wide variety of research which relates to the topic of intrinsic motivation; intrinsically motivated activities are defined as those which a person does for no apparent reward except the activity itself or the feelings which result from the activity. Most of this research was not originally reported within the framework…

  10. Fundamental radiation effects in αAg-Zn alloys: Zener relaxation, study of the mobility of point defects and the evolution of their populations in a particle flux

    International Nuclear Information System (INIS)

    Halbwachs, Michel.

    1977-01-01

    After a recall on the physical effects of radiations, a model used to describe the defect populations produced in a fast particle flux is presented. The experimental devices used and the measurements carried out on a solid solution of αAg-Zn are described. The results obtained in an electron flux are compared with the forecastings of the theoretical models. The mobility and the apparent recombination radius of vacancies and autointerstitials, the absorption efficiency of dislocations in regard to point defects and the participation of autointerstitials to short-range order are studied. A similar study carried out under neutron irradiation is reported. The influence of neutron doses and temperature on atomic mobility is investigated. An experiment carried out under gamma photon irradiation enables a comparison to be made between the creation of defects by gamma photons and electrons [fr

  11. Intrinsic Time Quantum Geometrodynamics

    OpenAIRE

    Ita III, Eyo Eyo; Soo, Chopin; Yu, Hoi-Lai

    2015-01-01

    Quantum Geometrodynamics with intrinsic time development and momentric variables is presented. An underlying SU(3) group structure at each spatial point regulates the theory. The intrinsic time behavior of the theory is analyzed, together with its ground state and primordial quantum fluctuations. Cotton-York potential dominates at early times when the universe was small; the ground state naturally resolves Penrose's Weyl Curvature Hypothesis, and thermodynamic and gravitational `arrows of tim...

  12. Continuous improvements of defectivity rates in immersion photolithography via functionalized membranes in point-of-use photochemical filtration

    Science.gov (United States)

    D'Urzo, Lucia; Bayana, Hareen; Vandereyken, Jelle; Foubert, Philippe; Wu, Aiwen; Jaber, Jad; Hamzik, James

    2017-03-01

    Specific "killer-defects", such as micro-line-bridges are one of the key challenges in photolithography's advanced applications, such as multi-pattern. These defects generate from several sources and are very difficult to eliminate. Pointof-use filtration (POU) plays a crucial role on the mitigation, or elimination, of such defects. Previous studies have demonstrated how the contribution of POU filtration could not be studied independently from photoresists design and track hardware settings. Specifically, we investigated how an effective combination of optimized photoresist, filtration rate, filtration pressure, membrane and device cleaning, and single and multilayer filter membranes at optimized pore size could modulate the occurrence of such defects [1, 2, 3 and 4]. However, the ultimate desired behavior for POU filtration is the selective retention of defect precursor molecules contained in commercially available photoresist. This optimal behavior can be achieved via customized membrane functionalization. Membrane functionalization provides additional non-sieving interactions which combined with efficient size exclusion can selectively capture certain defect precursors. The goal of this study is to provide a comprehensive assessment of membrane functionalization applied on an asymmetric ultra-high molecular weight polyethylene (UPE) membrane at different pore size. Defectivity transferred in a 45 nm line 55 nm space (45L/55S) pattern, created through 193 nm immersion (193i) lithography with a positive tone chemically amplified resist (PT-CAR), has been evaluated on organic under-layer coated wafers. Lithography performance, such as critical dimensions (CD), line width roughness (LWR) and focus energy matrix (FEM) is also assessed.

  13. 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)

  14. Direct observation of the point-defect structure of depleted-zones in ion-irradiated metals

    International Nuclear Information System (INIS)

    Wei, C.

    1978-01-01

    The point-defect structure of individual depleted zones has been studied systematically. Four-pass zone-refined tungsten field-ion microscope (FIM) specimens were irradiated in-situ at 10 K with 30 keV Cr + , Mo + , or W + ions to a total dose of (2 to 10) x 10 12 ion cm -2 and examined by the pulse field-evaporation technique at 10 K. The experimental conditions were such that each depleted zone was created by a single incident-ion. The number of vacant lattice sites within a depleted zone was compared with a modified Kinchin--Pease model. The radial distribution function was determined for each depleted zone; it was found that the vacant lattice sites within the volume of each depleted zone tended to exist in a highly clustered state. It was found that the diameter D of each depleted zone was described by the equation D approximately equal to [y 2 ]/sup 1 / 2 / where [y 2 ]/sup 1 / 2 / is the second moment of the theoretical distribution curve, of the fraction of incident ion energy deposited in atom motion, transverse to the direction of the incident ion-beam. The spatial distribution of self-interstitial atoms (SIAs) in a specimen irradiated with 30 keV Cr + ions and in a specimen irradiated with 18 keV Au + ions, at 10 K, was determined. A low bound to the average range of replacement collision sequences (RCSs) was found to be 175 +- 85 A. A detailed FIM study was also made of the vacancy structure of a (220) platelet created by a single 30 keV W + ion in a platinum-4.0 at. % gold alloy; the specimen was irradiated at 40 K and then isochronally warmed to 100 K. The (220) platelet was found to consist of 31 vacant lattice sites, lying in four (220) planes, and clustered in a disc-shaped region which is approximately 20 A in diameter. It was suggested that prismatic dislocation loops lying on (220) type planes in ion or fast neutron irradiated platinum can form as a result of the direct collapse of (220) type vacancy platelets

  15. Gamma-rays and heat-treatment conversions of point defects in massive rose quartz from the Borborema Pegmatite Province, Northeast Brazil

    Science.gov (United States)

    Guzzo, Pedro L.; Barreto, Sandra B.; Miranda, Milena R.; Gonzaga, Raysa S. G.; Casals, Sandra A.

    2017-11-01

    An extensive characterization of trace elements and point defects in rose quartz from the Borborema Pegmatite Province (BPP) in the northeast of Brazil was carried out by complementary spectroscopic methods. The aim here was to document the change in the configuration of point defects into the quartz lattice induced by heat-treatment and ionizing radiation. The samples were extracted from the core of two granitic rare element (REL) pegmatites, Taboa (Carnaúba dos Dantas, RN) and Alto do Feio (Pedra Lavrada, PB). The contents of Al, P, Ti, Ni, Fe, Ge, Li, Be, B and K were measured by laser-ablation inductively coupled plasma mass spectrometry (LA-ICP-MS). Polished plates were heat-treated at 500 and 1000 °C and then irradiated with 50 kGy of γ rays. Point defects were characterized by optical (UV-Vis), infrared (IR), and electron paramagnetic resonance (EPR) spectroscopies. In the as-received condition, [AlO4/H]0 centers, Li- and B-dependent OH defects were observed. Point defects related to Al and Li species were significantly affected by heat-treatment at 1000 °C and/or γ radiation. Paramagnetic centers such as [AlO4]0, [GeO4/Li]0, [TiO4/Li]0 and [O2 3-/Li]0 were created by the diffusion of Li+ ions from their original diamagnetic centers related to substitutional Al3+ and OH-species. The smoky color developed after irradiation and the signal intensities of the paramagnetic centers were independent from the original rose color grade. The samples from the Taboa (TB) pegmatite showed the highest concentration of Al, Ti, Fe and Li elements as well as the highest signal intensities for [AlO4]0, [AlO4/H]0, [GeO4/Li]0 and [TiO4/Li]0 centers. Although TB also showed the higher concentration of B element, the intensity of the 3597 cm-1 IR band related to [BO4/H]0 centers was higher for Alto do Feio (AF) samples. This result suggests that the uptake of B into the quartz core of each pegmatite took place through different mechanisms. It was concluded that the change in

  16. Beneficial defects: exploiting the intrinsic polishing-induced wafer roughness for the catalyst-free growth of Ge in-plane nanowires.

    Science.gov (United States)

    Persichetti, Luca; Sgarlata, Anna; Mori, Stefano; Notarianni, Marco; Cherubini, Valeria; Fanfoni, Massimo; Motta, Nunzio; Balzarotti, Adalberto

    2014-01-01

    We outline a metal-free fabrication route of in-plane Ge nanowires on Ge(001) substrates. By positively exploiting the polishing-induced defects of standard-quality commercial Ge(001) wafers, micrometer-length wires are grown by physical vapor deposition in ultra-high-vacuum environment. The shape of the wires can be tailored by the epitaxial strain induced by subsequent Si deposition, determining a progressive transformation of the wires in SiGe faceted quantum dots. This shape transition is described by finite element simulations of continuous elasticity and gives hints on the equilibrium shape of nanocrystals in the presence of tensile epitaxial strain. 81.07.Gf; 68.35.bg; 68.35.bj; 62.23.Eg.

  17. Strain effects on point defects and chain-oxygen order-disorder transition in 123 cuprate compounds

    International Nuclear Information System (INIS)

    Su Haibin; Welch, David O.; Wong-Ng, Winnie

    2004-01-01

    The energetics of Schottky defects in 123 cuprate superconductor series RBa 2 Cu 3 O 7 (where R=lanthandies) and YA 2 Cu 3 O 7 (A=alkali earths), were found to have unusual relations if one considers only the volumetric strain. Our calculations reveal the effect of nonuniform changes of interatomic distances within the R-123 structures, introduced by doping homovalent elements, on the Schottky defect formation energy. The energy of formation of Frenkel pair defects, which is an elementary disordering event, in 123 compounds can be substantially altered under both stress and chemical doping. Scaling the oxygen-oxygen short-range repulsive parameter using the calculated formation energy of Frenkel pair defects, the transition temperature between orthorhombic and tetragonal phases is computed by quasichemical approximations (QCA's). The theoretical results illustrate the same trend as the experimental measurements in that the larger the ionic radius of R, the lower the orthorhombic/tetragonal phase transition temperature. This study provides strong evidence of the strain effects on order-disorder transition due to oxygens in the CuO chain sites

  18. Study of the point defect creation and of the excitonic luminescence in alkali halides irradiated by swift heavy ions

    International Nuclear Information System (INIS)

    Protin, L.

    1994-01-01

    The aim of this experimental thesis is to study the excitonic mechanisms and of the defect creation, in NaCl and KBr, under dense electronic excitations induced by swift heavy ion irradiations. In the first part, we present the main features of the interaction of swift heavy ions with solid targets, and after we review the well known radiolytic processes of the defect creation during X-ray irradiation. In the second chapter, we describe our experimental set-up. In the chapter III, we present our results of the in-situ optical absorption measurements. This results show that defect creation is less sensitive to the temperature than during a classical irradiation. Besides, we observe new mechanisms concerning the defect aggregation. In the chapter IV, we present the results of excitonic luminescence induced by swift by swift heavy ions. We observe that the luminescence yields only change with the highest electronic stopping power. In the chapter V, we perform thermal spike and luminescence yields calculations and we compare the numerical results to the experiments presented in the chapter IV. (author). 121 refs., 65 figs., 30 tabs

  19. Study of point defects in pure iron by means of electrical resistivity; Etude au moyen de la resistivite electrique des defauts ponctuels dans le fer pur

    Energy Technology Data Exchange (ETDEWEB)

    Minier-Cassayre, C [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1965-04-01

    In the first part of this work, after having reviewed the production, observation and the annealing of point defects In metals, we resume the present state of research. In the second part, we explain the techniques we have employed to produce point defects at low temperatures: irradiation, quenching and cold-work; and go on to the study of their migration and annealing. The experimental results obtained for pure iron and for iron containing certain impurities are presented in the third part. In the fourth part we suggest a model which explains the different stages of annealing observed, and their properties. We then compare the energies of interaction between point defects with the values deduced from the theory of elasticity. (author) [French] Dans la premiere partie de cette etude, apres avoir passe en revue la production, l'observation et les modes de guerison des defauts ponctuels dans les metaux, nous exposons l'etat actuel des recherches. La seconde partie est consacree aux techniques que nous avons employees pour produire des defauts ponctuels a basse temperature: irradiations, trempe et ecrouissage puis a l'etude de leur migration et de leur guerison. Les resultats experimentaux obtenus dans le fer pur et le fer contenant certaines impuretes sont presentes dans le troisieme chapitre. Nous proposons ensuite un modele qui explique les differents stades de guerison observes et leurs nombreuses proprietes: nous comparons les energies d'interaction entre defauts ponctuels aux valeurs que l'on pourrait deduire d'un modele elastique. (auteur)

  20. OH-point defects in quartz in B- and Li-bearing systems and their application to pegmatites

    Science.gov (United States)

    Baron, M. A.; Stalder, R.; Konzett, J.; Hauzenberger, C. A.

    2015-01-01

    OH incorporation in quartz in Al-, B- and Li-bearing systems (granitic systems containing tourmaline or spodumene) was studied experimentally in order to investigate the effect of pressure, temperature and chemical impurities on the generation of OH-defects. High-pressure experiments were carried out at pressures between 5 and 25 kbar and temperatures between 800 and 900 °C, and OH-contents in quartz were calculated from IR absorption spectra measured on oriented quartz crystals. IR absorption features were assigned to impurity substitutions, such as AlOH (3,420, 3,379 and 3,315 cm-1) and BOH (3,595 cm-1), LiOH (3,483 cm-1), and hydrogarnet substitution (4H)Si defects (3,583 cm-1). Results indicate a negative correlation of incorporated Al-specific OH-defect content versus pressure (630 ± 130 wt ppm H2O at 5 kbar to 102 ± 6 wt ppm H2O at 25 kbar), but no clear correlation of B-specific OH-defects with pressure. In runs initially containing spodumene, virtually OH-free quartzes were observed at pressures ≥10 kbar, where impurity cations compensate each other forming an anhydrous eucryptite-defect component. In contrast, at 5 kbar, both Li- ad Al-specific OH-defects are observed (corresponding to 470 ± 75 wt ppm H2O). Results from this study may therefore be used to monitor formation conditions of quartz in terms of pressure and trace metal saturation of the crystallizing petrological system. IR spectra obtained from natural quartz grains from a tourmaline-bearing pegmatite exhibit B- and Al-related OH-bands. The B-related OH-band is also exhibited in quartz from a tourmaline + spodumene-bearing pegmatite. Li- and Al-related OH-bands, however, are subordinate or not observed at all in the spodumene-bearing system, which suggests that OH-vibrations do not reflect absolute Li-contents in quartz due to efficient coupled substitution involving Al. Data from experimental runs and natural specimens indicate that the B-related OH-band can be used as a rough proxy for

  1. Study of the point defects formed in cobalt by electron bombardment; Etude des defauts ponctuels crees par bombardement electronique dans le cobalt

    Energy Technology Data Exchange (ETDEWEB)

    Sulpice, G [Commissariat a l' Energie Atomique, 38 - Grenoble (France). Centre d' Etudes Nucleaires

    1968-12-01

    A study of the point defects formed in cobalt by electron bombardment is presented. The results are compared with those previously obtained for two other ferromagnetic metals of different structure, iron and nickel. In the first part we give a review of the literature concerning the creation of point defects, their contribution to resistivity and their annihilation mode in the three structure types. We then describe the experimental techniques adapted, in particular the study of the resistivity increase during a linear temperature rise. Our investigations concern the following, essential points : the observation of the successive annihilation stages of the point defects formed in pure cobalt, a study of the variations with respect to the doses and energy of the incident particles, and the determination of the annealing kinetics and the corresponding activation energies. The results are finally compared with the various models of point defect annihilation proposed for other metals: none of these interpretations is in perfect agreement with our results. In the case of cobalt we are thus led to modify the model proposed by our laboratory for iron an nickel. The difference between these three metals is explained by the anisotropic character of the cobalt matrix. (author) [French] Nous presentons une etude des defauts ponctuels crees par bombardement electronique dans le cobalt et comparons nos resultats a ceux obtenus precedemment dans deux autres metaux ferromagnetiques de structure differente, le fer et le nickel. Dans une premiere partie nous faisons une mise au point bibliographique comparee sur la creation des defauts, leur contribution a la resistivite et leur mode d'annihilation dans les trois types de structure. Nous decrivons ensuite les techniques experimentales mises au point, en particulier l'etude du revenu de la resistivite au cours d'une montee lineaire de temperature. Au cours de ce travail, nous avons mis en evidence les stades successifs d

  2. 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.

  3. Properties of point defects either native or induced by irradiation in the 3C and 6H polytypes of silicon carbide determined by positron annihilation and EPR

    International Nuclear Information System (INIS)

    Kerbiriou, X.

    2006-02-01

    Potential applications of silicon carbide (SiC) in micro-electronics have justified many studies on point defects, which play an important role in the electrical compensation. Moreover, this material has many assets to take part in the fissile materials confining in the gas cooled reactors of the future (4. generation). In this thesis, we have used Electronic Paramagnetic Resonance and Positron Annihilation Spectroscopy to study the properties of point defects (nature, size, charge state, migration and agglomeration during annealing), either native or induced by irradiation with various particles (H + , e - , carbon ions), in the 3C and 6H polytypes of SiC. The positron annihilation study of native defects in 6H-SiC has shown the presence of a strong concentration of non-vacancy traps of acceptor type, which are not present in the 3C-SiC crystals. The nature of the defects detected after irradiation with low energy electrons (190 keV) depends on the polytype. Indeed, while silicon Frenkel pairs and carbon mono-vacancies are detected in the 6H crystals, only carbon mono-vacancies are detected in the 3C crystals. We propose that these differences concerning the populations of detected point defects result from different values of the silicon displacement threshold energy for the two polytypes (approximately 20 eV for 6H and 25 V for 3C). In addition, the irradiations with 12 MeV protons and 132 MeV carbon ions have created silicon mono-vacancies as well as VSi-VC di-vacancies. Neither the particle (protons or ions carbon), nor the polytype (3C or 6H) influence the nature of the generated defects. Finally the study of the annealing of 6H-SiC monocrystals irradiated with 12 MeV protons have revealed several successive processes. The most original result is the agglomeration of the silicon mono-vacancies with the VSi-VC di-vacancies which leads to the formation of VSi-VC-VSi tri-vacancies. (author)

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

    Czech Academy of Sciences Publication Activity Database

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

    2017-01-01

    Roč. 407, Sep (2017), s. 80-85 ISSN 0168-583X R&D Projects: GA MŠk LG15013; GA MŠk(CZ) LM2015083 Institutional support: RVO:68378271 Keywords : swift heavy ion * electronic stopping * track * LiF * color centers * defect halo Subject RIV: BL - Plasma and Gas Discharge Physics OBOR OECD: Fluids and plasma physics (including surface physics) Impact factor: 1.109, year: 2016

  5. The critical role of point defects in improving the specific capacitance of δ-MnO2 nanosheets

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Peng; Metz, Peter; Hey, Trevyn; Gong, Yuxuan; Liu, Dawei; Edwards, Doreen D.; Howe, Jane Y.; Huang, Rong; Misture, Scott T.

    2017-02-23

    3D porous nanostructures built from 2D δ-MnO2 nanosheets are an environmentally friendly and industrially scalable class of supercapacitor electrode material. While both the electrochemistry and defects of this material have been studied, the role of defects in improving the energy storage density of these materials has not been addressed. In this work, δ-MnO2 nanosheet assemblies with 150 m2 g-1 specific surface area are prepared by exfoliation of crystalline KxMnO2 and subsequent reassembly. Equilibration at different pH introduces intentional Mn vacancies into the nanosheets, increasing pseudocapacitance to over 300 F g-1, reducing charge transfer resistance as low as 3 Ω, and providing a 50% improvement in cycling stability. X-ray absorption spectroscopy and high-energy X-ray scattering demonstrate a correlation between the defect content and the improved electrochemical performance. The results show that Mn vacancies provide ion intercalation sites which concurrently improve specific capacitance, charge transfer resistance and cycling stability.

  6. Analysed a defective of the machine for a cap-tube nuclear fuel element ME-27 from its electricity point of view

    International Nuclear Information System (INIS)

    Achmad Suntoro

    2009-01-01

    It has been analysed a defective of the machine for a cap-tube nuclear fuel element ME-27 from its electricity point of view. The machine uses magnetic force resistance welding technique. A short circuit was happened within the machine because the nut for tightening high voltage cable for welding transformer was broken so that the cable touched the machine body and produced the short circuit. This condition made both the primary circuit breaker in the building down and produced high voltage pulse induction to the electronic circuit within the machine so that one of its electronic components was defective. This case becomes warnings on how important of tightening a nut according to its strength specification (using wrench torque) and the necessity of voltage transient limitation circuit to be installed. Both of the warnings are necessary for any equipment consuming high electric current oriented such as the ME-27 machine. (author)

  7. 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

  8. High-voltage electron-microscope investigation of point-defect agglomerates in irradiated copper during in-situ annealing

    International Nuclear Information System (INIS)

    Jaeger, W.; Urban, K.; Frank, W.

    1980-01-01

    Thin copper foils were irradiated with 650 keV electrons at 10 K in a high-voltage electron microscope (HVEM) to doses phi in the range 2 x 10 23 electrons/m 2 approximately 25 electrons /m 2 and then annealed in situ up to room temperature and outside the HVEM between room temperature and 470 K. During irradiation visible defect clusters were formed only at phi >= 2.5 x 10 24 electrons/m 2 . At smaller doses defect clusters became visible after annealing at 50 K. Between 50 K and 120 K further clusters, mainly dislocation loops on brace111 planes, appeared. Above 120 K, particularly between 160 K and 300 K, some of the dislocation loops became glissile. They glided out of the specimens or agglomerated to larger clusters of frequently complex shapes. As a consequence between 160 K and 300 K the cluster density decreased strongly, whereas the mean cluster size increased monotonously through the entire range of annealing temperatures covered. Contrast analyses between 180 K and 400 K revealed that the great majority of the dislocation loops were of interstitial type. At 470 K a new type of small clusters emerged, presumably of vacancy type. These observations are compared with other studies on electron-irradiated copper and with the current models of radiation damage in metals. (author)

  9. On the interplay of point defects and Cd in non-polar ZnCdO films

    International Nuclear Information System (INIS)

    Zubiaga, A.; Reurings, F.; Tuomisto, F.; Plazaola, F.; García, J. A.; Kuznetsov, A. Yu.; Egger, W.; Zúñiga-Pérez, J.; Muñoz-Sanjosé, V.

    2013-01-01

    Non-polar ZnCdO films, grown over m- and r-sapphire with a Cd concentration ranging between 0.8% and 5%, have been studied by means of slow positron annihilation spectroscopy (PAS) combined with chemical depth profiling by secondary ion mass spectroscopy and Rutherford back-scattering. Vacancy clusters and Zn vacancies with concentrations up to 10 17 cm −3 and 10 18 cm −3 , respectively, have been measured inside the films. Secondary ion mass spectroscopy results show that most Cd stays inside the ZnCdO film but the diffused atoms can penetrate up to 1.3 μm inside the ZnO buffer. PAS results give an insight to the structure of the meta-stable ZnCdO above the thermodynamical solubility limit of 2%. A correlation between the concentration of vacancy clusters and Cd has been measured. The concentration of Zn vacancies is one order of magnitude larger than in as-grown non-polar ZnO films and the vacancy cluster are, at least partly, created by the aggregation of smaller Zn vacancy related defects. The Zn vacancy related defects and the vacancy clusters accumulate around the Cd atoms as a way to release the strain induced by the substitutional Cd Zn in the ZnO crystal.

  10. On the interplay of point defects and Cd in non-polar ZnCdO films

    Energy Technology Data Exchange (ETDEWEB)

    Zubiaga, A.; Reurings, F.; Tuomisto, F. [Department of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto, Espoo (Finland); Plazaola, F. [Elektrizitatea eta Elektronika/Fisika Aplikatua II Sailak, Euskal Herriko Unibertsitatea, Posta Kutxatila 644, 48080 Bilbao (Spain); Garcia, J. A. [Fisika Aplikatua II Saila, Euskal Herriko Unibertsitatea, Posta Kutxatila 644, 48080 Bilbao (Spain); Kuznetsov, A. Yu. [Department of Physics, University of Oslo, P.O. Box 1048 Blindern, NO-0316 Oslo (Norway); Egger, W. [Inst. fuer Angewandte Physik und Messtechnik, Univ. der Bundeswehr Muenchen, 87755 Neubiberg (Germany); Zuniga-Perez, J. [CRHEA CNRS, F-06560 Valbonne (France); Munoz-Sanjose, V. [Dept. de Fisica Aplicada i Electromagnetisme, c/ Doctor Moliner 50, E-46100 Burjassot (Valencia) (Spain)

    2013-01-14

    Non-polar ZnCdO films, grown over m- and r-sapphire with a Cd concentration ranging between 0.8% and 5%, have been studied by means of slow positron annihilation spectroscopy (PAS) combined with chemical depth profiling by secondary ion mass spectroscopy and Rutherford back-scattering. Vacancy clusters and Zn vacancies with concentrations up to 10{sup 17} cm{sup -3} and 10{sup 18} cm{sup -3}, respectively, have been measured inside the films. Secondary ion mass spectroscopy results show that most Cd stays inside the ZnCdO film but the diffused atoms can penetrate up to 1.3 {mu}m inside the ZnO buffer. PAS results give an insight to the structure of the meta-stable ZnCdO above the thermodynamical solubility limit of 2%. A correlation between the concentration of vacancy clusters and Cd has been measured. The concentration of Zn vacancies is one order of magnitude larger than in as-grown non-polar ZnO films and the vacancy cluster are, at least partly, created by the aggregation of smaller Zn vacancy related defects. The Zn vacancy related defects and the vacancy clusters accumulate around the Cd atoms as a way to release the strain induced by the substitutional Cd{sub Zn} in the ZnO crystal.

  11. On the interplay of point defects and Cd in non-polar ZnCdO films

    Science.gov (United States)

    Zubiaga, A.; Reurings, F.; Tuomisto, F.; Plazaola, F.; García, J. A.; Kuznetsov, A. Yu.; Egger, W.; Zúñiga-Pérez, J.; Muñoz-Sanjosé, V.

    2013-01-01

    Non-polar ZnCdO films, grown over m- and r-sapphire with a Cd concentration ranging between 0.8% and 5%, have been studied by means of slow positron annihilation spectroscopy (PAS) combined with chemical depth profiling by secondary ion mass spectroscopy and Rutherford back-scattering. Vacancy clusters and Zn vacancies with concentrations up to 1017 cm-3 and 1018 cm-3, respectively, have been measured inside the films. Secondary ion mass spectroscopy results show that most Cd stays inside the ZnCdO film but the diffused atoms can penetrate up to 1.3 μm inside the ZnO buffer. PAS results give an insight to the structure of the meta-stable ZnCdO above the thermodynamical solubility limit of 2%. A correlation between the concentration of vacancy clusters and Cd has been measured. The concentration of Zn vacancies is one order of magnitude larger than in as-grown non-polar ZnO films and the vacancy cluster are, at least partly, created by the aggregation of smaller Zn vacancy related defects. The Zn vacancy related defects and the vacancy clusters accumulate around the Cd atoms as a way to release the strain induced by the substitutional CdZn in the ZnO crystal.

  12. Study by electronic structure calculations of the radiation damage in the UO2 nuclear fuel: behaviour of the point defects and fission gases

    International Nuclear Information System (INIS)

    Vathonne, Emerson

    2014-01-01

    Uranium dioxide (UO 2 ) is worldwide the most widely used fuel in nuclear plants in the world and in particular in pressurized water reactors (PWR). In-pile the fission of uranium nuclei creates fission products and point defects in the fuel. The understanding of the evolution of these radiation damages requires a multi-scale modelling approach of the nuclear fuel, from the scale of the pellet to the atomic scale. We used an electronic structure calculation method based on the density functional theory (DFT) to model radiation damage in UO 2 at the atomic scale. A Hubbard-type Coulomb interaction term is added to the standard DFT formalism to take into account the strong correlations of the 5f electrons in UO 2 . This method is used to study point defects with various charge states and the incorporation and diffusion of krypton in uranium dioxide. This study allowed us to obtain essential data for higher scale models but also to interpret experimental results. In parallel of this study, three ways to improve the state of the art of electronic structure calculations of UO 2 have been explored: the consideration of the spin-orbit coupling neglected in current point defect calculations, the application of functionals allowing one to take into account the non-local interactions such as van der Waals interactions important for rare gases and the use of the Dynamical Mean Field Theory combined to the DFT method in order to take into account the dynamical effects in the 5f electron correlations. (author) [fr

  13. Dynamics in discrete two-dimensional nonlinear Schrödinger equations in the presence of point defects

    DEFF Research Database (Denmark)

    Christiansen, Peter Leth; Gaididei, Yuri Borisovich; Rasmussen, Kim

    1996-01-01

    The dynamics of two-dimensional discrete structures is studied in the framework of the generalized two-dimensional discrete nonlinear Schrodinger equation. The nonlinear coupling in the form of the Ablowitz-Ladik nonlinearity and point impurities is taken into account. The stability properties...... of the stationary solutions are examined. The essential importance of the existence of stable immobile solitons in the two-dimensional dynamics of the traveling pulses is demonstrated. The typical scenario of the two-dimensional quasicollapse of a moving intense pulse represents the formation of standing trapped...... narrow spikes. The influence of the point impurities on this dynamics is also investigated....

  14. Influences of point defects on electrical and optical properties of InGaN light-emitting diodes at cryogenic temperature

    Science.gov (United States)

    Tu, Yi; Ruan, Yujiao; Zhu, Lihong; Tu, Qingzhen; Wang, Hongwei; Chen, Jie; Lu, Yijun; Gao, Yulin; Shih, Tien-Mo; Chen, Zhong; Lin, Yue

    2018-04-01

    We investigate the cryogenic external quantum efficiency (EQE) for some InGaN light-emitting diodes with different indium contents. We observe a monotonic decrease in EQE with the increasing forward current before the "U-turn" point, beyond which the thermal effect increases the EQE. We discover positive dependences among the droop rate (χ), differential electrical resistance (Rd), and indium content. Also, χ and Rd of individual green samples shift correspondingly during the aging test, when the Mg ions are activated at high injection density and diffuse into the active region. Considering the fact that both In and Mg ions would introduce point defects (PDs), we proposed a model that reveals the mechanism of interplay between PDs and carriers. PDs serve as both energy traps and non-radiative recombination centers. They attract and confine carriers, leading to an increase in Rd and a decrease in EQE.

  15. Quantifying He-point defect interactions in Fe through coordinated experimental and modeling studies of He-ion implanted single-crystal Fe

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Xunxiang, E-mail: xunxianghu@berkeley.edu [Department of Nuclear Engineering, University of California, Berkeley, CA 94720-1730 (United States); Xu, Donghua; Wirth, Brian D. [Department of Nuclear Engineering, University of California, Berkeley, CA 94720-1730 (United States); Department of Nuclear Engineering, University of Tennessee, Knoxville, TN 37996-2300 (United States)

    2013-11-15

    Understanding the effects of helium on the microstructural evolution and mechanical properties of structural materials are among the most challenging issues in fusion materials research. In this work, we combine thermal helium desorption spectroscopy (THDS) with positron annihilation spectroscopy (PAS) and a spatially dependent cluster dynamics model to investigate the energetics of helium-point defect interactions in helium-implanted single-crystal iron. The combination of modeling and thermal desorption measurements allows identification of the binding energies of small He–V clusters, the migration energy of single vacancy and possible mechanisms (e.g., shrinkage of He{sub 3}V{sub 2} clusters) responsible for measured Helium desorption peaks, and the effect of impurities (e.g., carbon) on these values. Furthermore, the model predicts the depth dependence of the helium and helium–vacancy clusters as a function of time and temperature during the thermal desorption measurement. Here, we report the THDS measurement results as a function of He implantation energy from 10 to 40 keV at a fluence level of 1 × 10{sup 15} He/cm{sup 2}, along with selected PAS measurements. The experimental results are compared to the modeling predictions to evaluate the extent to which self-consistent values of the He-point defect binding and interaction energies and diffusivities can explain the data.

  16. Contribution to the study of point defects formed in nickel by electron bombardment; Contribution a l'etude des defauts ponctuels crees par bombardement electronique dans le nickel

    Energy Technology Data Exchange (ETDEWEB)

    Oddou, J L [Commissariat a l' Energie Atomique, 38 - Grenoble (France). Centre d' Etudes Nucleaires

    1968-12-01

    After a short account of the experimental techniques employed in our studies, the experimental results obtained on pure nickel samples are exposed. The apparition of the successive annihilation stages of point defects created by electron bombardment is established by isochronal heat treatments: the annihilation kinetics and the corresponding activation energies are determined. The effect of the incident particle doses is also studied. The experimental results are then compared with R.A. Johnson's theoretical calculations of the stability and the migration of point defects in nickel, and taking into account the results obtained by Peretto in magnetic after effect measurements. This leads us to a model in good agreement with calculations and experiment for the first stages. In a second chapter the behaviour of nickel doped by certain impurities is studied. First, the results concerning the rate of increase of resistivity (function of sample purity) is investigated. Two possible explanations of the observed phenomenon are proposed: either a deviation with respect to Mathiessen's law, or an increase of the number of defects formed in the presence of impurity atoms. Finally, a study of the resistivity recovery of the doped samples permits us to suggest an order of magnitude for the binding energy interstitial/impurity atom in the nickel matrix. (author) [French] Apres avoir brievement rappele les techniques experimentales que nous avons utilisees pour cette etude, nous exposons les resultats experimentaux obtenus sur des echantillons de nickel pur. Les stades successifs d'annihilation des defauts ponctuels crees par bombardement electronique sont mis en evidence par traitements thermiques isochrones; les cinetiques de disparition, et les energies d'activation correspondantes sont determinees. Nous etudions egalement l'effet de la dose des particules incidentes. Les resultats experimentaux sont ensuite compares avec les calculs theoriques de R.A JOHNSON sur la stabilite

  17. Correlation of point defects in CdZnTe with charge transport:application to room-temperature X-ray and gamma-ray detectors. Final Technical Report

    International Nuclear Information System (INIS)

    Giles, Nancy C.

    2003-01-01

    The primary goal of this project has been to characterize and identify point defects (e.g., impurities, vacancies, vacancy-impurity complexes, etc.) in CdZnTe and determine the mechanisms by which these defects influence the carrier μτproducts. Special attention is given to the role of shallow donors, shallow acceptors, and deeper acceptors. There are two experimental focus areas in the project: (1) liquid-helium photoluminescence (PL) and PL excitation spectroscopy are used to identify and characterize donors and acceptors and to determine zinc molar fraction; and (2) electron paramagnetic resonance (EPR) and photoinduced EPR experiments are performed at liquid-helium temperature to identify paramagnetic point defects and to determine the concentration of these defects. Results from the two experimental focus areas are correlated with detector performance parameters (e.g., electron and hole μτ products), crystal growth conditions, and microstructure analyses

  18. Defects in Amorphous Semiconductors: The Case of Amorphous Indium Gallium Zinc Oxide

    Science.gov (United States)

    de Jamblinne de Meux, A.; Pourtois, G.; Genoe, J.; Heremans, P.

    2018-05-01

    Based on a rational classification of defects in amorphous materials, we propose a simplified model to describe intrinsic defects and hydrogen impurities in amorphous indium gallium zinc oxide (a -IGZO). The proposed approach consists of organizing defects into two categories: point defects, generating structural anomalies such as metal—metal or oxygen—oxygen bonds, and defects emerging from changes in the material stoichiometry, such as vacancies and interstitial atoms. Based on first-principles simulations, it is argued that the defects originating from the second group always act as perfect donors or perfect acceptors. This classification simplifies and rationalizes the nature of defects in amorphous phases. In a -IGZO, the most important point defects are metal—metal bonds (or small metal clusters) and peroxides (O - O single bonds). Electrons are captured by metal—metal bonds and released by the formation of peroxides. The presence of hydrogen can lead to two additional types of defects: metal-hydrogen defects, acting as acceptors, and oxygen-hydrogen defects, acting as donors. The impact of these defects is linked to different instabilities observed in a -IGZO. Specifically, the diffusion of hydrogen and oxygen is connected to positive- and negative-bias stresses, while negative-bias illumination stress originates from the formation of peroxides.

  19. Point Defect Identification and Management for Sub-300 nm Light Emitting Diodes and Laser Diodes Grown on Bulk AlN Substrates

    Science.gov (United States)

    Bryan, Zachary A.

    The identification and role of point defects in AlN thin films and bulk crystals are studied. High-resolution photoluminescence studies on doped and undoped c-plane and mplane homoepitaxial films reveal several sharp donor-bound exciton (DBX) peaks with a full width at half maximum (FWHM) as narrow as 500 microeV. Power dependent photoluminescence distinguish DBXs tied to the Gamma5 free exciton (FX) from those tied to the Gamma 1 FX. The DBX transitions at 6.012 and 6.006 eV are identified as originating from the neutral-donor-silicon (Si0X) and neutral-donor-oxygen (O0X) respectively. With multiple DBXs and their respective two electron satellite peaks identified, a Haynes Rule plot is developed for the first time for AlN. While high quality AlN homoepitaxy is achievable by metalorganic chemical vapor deposition (MOCVD) growth, current commercially available AlN wafers are typically hindered by the presence of a broad below bandgap optical absorption band centered at 4.7 eV ( 265 nm) with an absorption coefficient of well over 1000 cm-1. Through density functional theory calculations, it is determined that substitutional carbon on the nitrogen site causes this absorption. Further studies reveal a donor-acceptor pair (DAP) recombination between substitutional carbon on the nitrogen site and a nitrogen vacancy with an emission energy of 2.8 eV. Lastly, co-doping bulk AlN with Si or O is explored and found to suppress the unwanted 4.7 eV absorption band. A novel Fermi level control scheme for point defect management during MOCVD growth in III-nitride materials by above bandgap illumination is proposed and implemented for Mg-doped GaN and Si-doped AlGaN materials as a proof of concept. The point defect control scheme uses photo-generated minority charge carriers to control the electro-chemical potential of the system and increase the formation energies of electrically charged compensating point defects. The result is a lower incorporation of compensating point

  20. Study of points defects produced by irradiation of monocrystalline nickel and polycrystalline gadolinium; Etude des defauts ponctuels crees par irradiation dans: - le nickel monocristallin - le gadolinium polycristallin

    Energy Technology Data Exchange (ETDEWEB)

    Cope, R [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1969-07-01

    The work described in this thesis falls into two parts: the first comprises a study of magnetocrystalline nickel by resistivity measurements; the second is a description of resistivity and magnetic after effect measurements on an h.c.p. ferromagnetic crystal other than cobalt, namely gadolinium. For the first part we have demonstrated the existence of a small but definite orientation dependence in the creation of point defects by electron irradiation (20 deg. K) of a nickel single crystal. In particular, the effect is manifested in the form of the stage I{sub C}, II and III in the resistivity recovery. In the second part an important result has emerged: namely that there is no magnetic after effect phenomenon in a neutron irradiated (27 deg. K) ferromagnetic metal. Several considerations are discussed by way of a preliminary interpretation of this important difference between gadolinium and cobalt. (author) [French] Le travail qui a fait l'objet de ce memoire comporte deux parties distinctes: une premiere constituee de l'etude du nickel sous la forme de monocristaux, a l'aide de mesures de resistivite; la seconde partie est composee d'experiences de resistivite et de trainage magnetique sur un cristal h.c.p. ferromagnetique autre que le cobalt, le gadolinium. Dans la premiere partie, nous avons mis en evidence un effet sensible de la direction de l'irradiation electronique (a 20 deg. K) sur la creation des defauts ponctuels dans le nickel monocristallin, en particulier au niveau des stades I{sub C}, II et III des courbes de revenu de la resistivite. Dans la deuxieme partie, un point particulier a ete mis en evidence: l'absence de phenomene de trainage magnetique dans un metal ferromagnetique irradie par des neutrons (a 27 deg. K). Quelques points d'interpretations preliminaires sont avances pour expliquer la difference notable entre le gadolinium et le cobalt. (auteur)

  1. Passivity of AISI 321 stainless steel in 0.5 M H2SO4 solution studied by Mott–Schottky analysis in conjunction with the point defect model

    Directory of Open Access Journals (Sweden)

    A. Fattah-alhosseini

    2016-11-01

    Full Text Available The passivity of AISI 321 stainless steel in 0.5 M H2SO4 solution, in the steady-state condition, has been explored using electrochemical impedance spectroscopy (EIS and Mott–Schottky analysis. Based on the Mott–Schottky analysis in conjunction with the point defect model (PDM, it was shown that the calculated donor density decreases exponentially with increasing passive film formation potential. The thickness of the passive film was increased linearly with the formation potential. These observations were consistent with the predictions of the PDM, noting that the point defects within the passive film are metal interstitials, oxygen vacancies, or both.

  2. Composição volátil dos defeitos intrínsecos do café por CG/EM-headspace Volatile composition of intrinsic defective coffee beans by GC/MS-headspace

    Directory of Open Access Journals (Sweden)

    Raquel D. C. C. Bandeira

    2009-01-01

    Full Text Available About 20% of Brazilian raw coffee production is considered inappropriate for exportation. Consequently, these beans are incorporated to good quality beans in the Brazilian market. This by-product of coffee industry is called PVA due to the presence of black (P, green (V and sour (A defective beans which are known to contribute considerably for cup quality decrease. Data on the volatile composition of Brazilian defective coffee beans are scarce. In this study, we evaluated the volatile composition of immature, black-immature, black defective beans and PVA compared to good quality beans. Potential defective beans markers were identified.

  3. Diffusion in Intrinsic and Highly Doped III-V Semiconductors

    CERN Multimedia

    Stolwijk, N

    2002-01-01

    %title\\\\ \\\\Diffusion plays a key role in the fabrication of semiconductor devices. The diffusion of atoms in crystals is mediated by intrinsic point defects. Investigations of the diffusion behaviour of self- and solute atoms on the Ga sublattice of gallium arsenide led to the conclusion that in intrinsic and n-type material charged Ga vacancies are involved in diffusion processes whereas in p-type material diffusion if governed by charged Ga self-interstitials. Concerning the As sublattice of gallium arsenide there is a severe lack of reliable diffusion data. The few available literature data on intrinsic GaAs are not mutually consistent. A systematic study of the doping dependence of diffusion is completely missing. The most basic diffusion process - self-diffusion of As and its temperature and doping dependence - is practically not known. For GaP a similar statement holds.\\\\ \\\\The aim of the present project is to perform a systematic diffusion study of As diffusion in intrinsic and doped GaAs and in GaP. P...

  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. 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.

  6. Intrinsic and extrinsic geometry of random surfaces

    International Nuclear Information System (INIS)

    Jonsson, T.

    1992-01-01

    We prove that the extrinsic Hausdorff dimension is always greater than or equal to the intrinsic Hausdorff dimension in models of triangulated random surfaces with action which is quadratic in the separation of vertices. We furthermore derive a few naive scaling relations which relate the intrinsic Hausdorff dimension to other critical exponents. These relations suggest that the intrinsic Hausdorff dimension is infinite if the susceptibility does not diverge at the critical point. (orig.)

  7. Distinct molecular signatures of mild extrinsic and intrinsic atopic dermatitis

    DEFF Research Database (Denmark)

    Martel, Britta Cathrina; Litman, Thomas; Hald, Andreas

    2016-01-01

    Atopic dermatitis (AD) is a common inflammatory skin disease with underlying defects in epidermal function and immune responses. In this study, we used microarray analysis to investigate differences in gene expression in lesional skin from patients with mild extrinsic or intrinsic AD compared...... with mild extrinsic and intrinsic AD similar to previous reports for severe AD. Interestingly, expression of genes involved in inflammatory responses in intrinsic AD resembled that of psoriasis more than that of extrinsic AD. Overall, differences in expression of inflammation-associated genes found among...... patients with mild intrinsic and extrinsic AD correlated with previous findings for patients with severe intrinsic and extrinsic AD....

  8. Impact of Mg content on native point defects in Mg{sub x}Zn{sub 1−x}O (0 ≤ x ≤ 0.56)

    Energy Technology Data Exchange (ETDEWEB)

    Perkins, J.; Foster, G. M. [Department of Physics, The Ohio State University, 191 West Woodruff Ave., Columbus, Ohio 43210 (United States); Myer, M.; Mehra, S. [Columbus School for Girls, 56 S. Columbia Ave., Columbus, Ohio 43209 (United States); Chauveau, J. M. [Centre de Recherche sur l’Hetero-Epitaxie et ses Applications, Centre National de la Recherche Scientifique (CRHEA-CNRS), Rue B. Gregory, F-06560 Valbonne Sophia Antipolis (France); University of Nice Sophia Antipolis, Parc Valrose, F-06102 Nice Cedex 2 (France); Hierro, A. [Dpto. Ingeniería Electrónica and ISOM, Universidad Politécnica de Madrid, Ciudad Universitaria s/n, 28040 Madrid (Spain); Redondo-Cubero, A. [Dpto. Física Aplicada y Centro de Micro-Análisis de Materiales, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Windl, W. [Department of Materials Science and Engineering, The Ohio State University, 2041 College Road N., Columbus, Ohio 43210 (United States); Brillson, L. J., E-mail: brillson.1@osu.edu [Department of Physics, The Ohio State University, 191 West Woodruff Ave., Columbus, Ohio 43210 (United States); Department of Electrical and Computer Engineering, The Ohio State University, 2015 Neil Avenue, Columbus, Ohio 43210-1272 (United States); Center for Materials Research, The Ohio State University, Columbus, Ohio 43210 (United States)

    2015-06-01

    We used depth-resolved cathodoluminescence spectroscopy and surface photovoltage spectroscopy to measure the densities, energy levels, and spatial distributions of zinc/magnesium cation and oxygen vacancies in isostructural, single-phase, non-polar Mg{sub x}Zn{sub 1−x}O alloys over a wide (0 ≤ x ≤ 0.56) range. Within this wide range, both defect types exhibit strong Mg content-dependent surface segregation and pronounced bulk density minima corresponding to unit cell volume minima, which can inhibit defect formation due to electrostatic repulsion. Mg in ZnO significantly reduces native defect densities and their non-polar surface segregation, both major factors in carrier transport and doping of these oxide semiconductors.

  9. Impact of Mg content on native point defects in MgxZn1−xO (0 ≤ x ≤ 0.56

    Directory of Open Access Journals (Sweden)

    J. Perkins

    2015-06-01

    Full Text Available We used depth-resolved cathodoluminescence spectroscopy and surface photovoltage spectroscopy to measure the densities, energy levels, and spatial distributions of zinc/magnesium cation and oxygen vacancies in isostructural, single-phase, non-polar MgxZn1−xO alloys over a wide (0 ≤ x ≤ 0.56 range. Within this wide range, both defect types exhibit strong Mg content-dependent surface segregation and pronounced bulk density minima corresponding to unit cell volume minima, which can inhibit defect formation due to electrostatic repulsion. Mg in ZnO significantly reduces native defect densities and their non-polar surface segregation, both major factors in carrier transport and doping of these oxide semiconductors.

  10. Point-defect interactions in electron-irradiated titanomagnetites—as analysed by magnetic after-effect spectroscopy on annealing within 80 K

    NARCIS (Netherlands)

    Walz, F.; Brabers, V.A.M.; Kronmüller, H.

    2010-01-01

    During high-temperature growing of titanomagnetite single crystals (Fe2.8-¿Ti0.2O4, ¿ <0.005) in oxygen enriched atmospheres, specific Ti4+- and vacancy-based defect configurations are induced, giving rise to magnetic after-effect (MAE) spectra with peaks near 450, 200 and 65 K. The atomistic

  11. Diffusive, Structural, Optical, and Electrical Properties of Defects in Semiconductors

    CERN Multimedia

    Wagner, F E

    2002-01-01

    Electronic properties of semiconductors are extremely sensitive to defects and impurities that have localized electronic states with energy levels in the band gap of the semiconductor. Spectroscopic techniques like photoluminescence (PL), deep level transient spectroscopy (DLTS), or Hall effect, that are able to detect and characterize band gap states do not reveal direct information about their microscopic origin. To overcome this chemical "blindness", the present approach is to use radioactive isotopes as a tracer. Moreover, the recoil energies involved in $\\beta$ and $\\gamma$-decays can be used to create intrinsic isolated point defects (interstitials, vacancies) in a controlled way. A microscopic insight into the structure and the thermodynamic properties of complexes formed by interacting defects can be gained by detecting the hyperfine interaction between the nuclear moments of radioactive dopants and the electromagnetic fields present at the site of the radioactive nucleus. The understanding and the co...

  12. Defects in semiconductors

    CERN Document Server

    Romano, Lucia; Jagadish, Chennupati

    2015-01-01

    This volume, number 91 in the Semiconductor and Semimetals series, focuses on defects in semiconductors. Defects in semiconductors help to explain several phenomena, from diffusion to getter, and to draw theories on materials' behavior in response to electrical or mechanical fields. The volume includes chapters focusing specifically on electron and proton irradiation of silicon, point defects in zinc oxide and gallium nitride, ion implantation defects and shallow junctions in silicon and germanium, and much more. It will help support students and scientists in their experimental and theoret

  13. 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 ...

  14. Prévision de l'épaisseur du film passif d'un acier inoxydable 316L soumis au fretting corrosion grâce au Point Defect Model, PDM Predicting the steady state thickness of passive films with the Point Defect Model in fretting corrosion experiments

    Directory of Open Access Journals (Sweden)

    Geringer Jean

    2013-11-01

    Full Text Available Les implants orthopédiques de hanche ont une durée de vie d'environ 15 ans. Par exemple, la tige fémorale d'un tel implant peut être réalisée en acier inoxydable 316L ou 316LN. Le fretting corrosion, frottement sous petits déplacements, peut se produire pendant la marche humaine en raison des chargements répétés entre le métal de la prothèse et l'os. Plusieurs investigations expérimentales du fretting corrosion ont été entreprises. Cette couche passive de quelques nanomètres, à température ambiante, est le point clef sur lequel repose le développement de notre civilisation, selon certains auteurs. Ce travail vise à prédire les épaisseurs de cette couche passive de l'acier inoxydable soumis au fretting corrosion, avec une attention spécifique sur le rôle des protéines. Le modèle utilisé est basé sur le Point Defect Model, PDM (à une échelle microscopique et une amélioration de ce modèle en prenant en compte le processus de frottement sous petits débattements. L'algorithme génétique a été utilisé pour optimiser la convergence du problème. Les résultats les plus importants sont, comme démontré avec les essais expérimentaux, que l'albumine, la protéine étudiée, empêche les dégradations de l'acier inoxydable aux plus faibles concentrations d'ions chlorure ; ensuite, aux plus fortes concentrations de chlorures, un temps d'incubation est nécessaire pour détruire le film passif. Some implants have approximately a lifetime of 15 years. The femoral stem, for example, should be made of 316L/316LN stainless steel. Fretting corrosion, friction under small displacements, should occur during human gait, due to repeated loadings and un-loadings, between stainless steel and bone for instance. Some experimental investigations of fretting corrosion have been practiced. As well known, metallic alloys and especially stainless steels are covered with a passive film that prevents from the corrosion and degradation

  15. a Positron 2D-ACAR Study of the Silicon-Dioxide Interface and the Point Defects in the Semi-Insulating Gallium Arsenide

    Science.gov (United States)

    Peng, Jianping

    The SiO_2-Si system has been the subject of extensive study for several decades. Particular interest has been paid to the interface between Si single crystal and the amorphous SiO_2 which determines the properties and performances of devices. This is significant because of the importance of Si technology in the semiconductor industry. The development of the high-intensity slow positron beam at Brookhaven National Laboratory make it possible to study this system for the first time using the positron two-dimensional angular correlation of annihilation radiation (2D-ACAR) technique. 2D-ACAR is a well established and is a non-destructive microscopic probe for studying the electronic structure of materials, and for doing the depth-resolved measurements. Some unique information was obtained from the measurements performed on the SiO_2-Si system: Positronium (Ps) atoms formation and trapping in microvoids in both oxide and interface regions; and positron annihilation at vacancy-like defects in the interface region which can be attributed to the famous Pb centers. The discovery of the microvoids in the interface region may have some impact on the fabrication of the next generation electronic devices. Using the conventional 2D-ACAR setup with a ^{22}Na as positron source, we also studied the native arsenic (As) vacancy in the semi -insulating gallium-arsenide (SI-GaAs), coupled with in situ infrared light illumination. The defect spectrum was obtained by comparing the spectrum taken without photo -illumination to the spectrum taken with photo-illumination. The photo-illumination excited electrons from valence band to the defect level so that positrons can become localized in the defects. The two experiments may represent a new direction of the application of positron 2D-ACAR technique on the solid state physics and materials sciences.

  16. Investigation of 3C-SiC/SiO2 interfacial point defects from ab initio g-tensor calculations and electron paramagnetic resonance measurements

    Science.gov (United States)

    Nugraha, T. A.; Rohrmueller, M.; Gerstmann, U.; Greulich-Weber, S.; Stellhorn, A.; Cantin, J. L.; von Bardeleben, J.; Schmidt, W. G.; Wippermann, S.

    SiC is widely used in high-power, high-frequency electronic devices. Recently, it has also been employed as a building block in nanocomposites used as light absorbers in solar energy conversion devices. Analogous to Si, SiC features SiO2 as native oxide that can be used for passivation and insulating layers. However, a significant number of defect states are reported to form at SiC/SiO2 interfaces, limiting mobility and increasing recombination of free charge carriers. We investigated the growth of oxide on different 3C-SiC surfaces from first principles. Carbon antisite Csi defects are found to be strongly stabilized in particular at the interface, because carbon changes its hybridization from sp3 in the SiC-bulk to sp2 at the interface, creating a dangling bond inside a porous region of the SiO2 passivating layer. Combining ab initio g-tensor calculations and electron paramagnetic resonance (EPR) measurements, we show that Csi defects explain the measured EPR signatures, while the hyperfine structure allows to obtain local structural information of the oxide layer. Financial support from BMBF NanoMatFutur Grant 13N12972 and DFG priority program SPP-1601 is gratefully acknowledged.

  17. Point defects as a test ground for the local density approximation +U theory: Mn, Fe, and V{sub Ga} in GaN

    Energy Technology Data Exchange (ETDEWEB)

    Volnianska, O.; Zakrzewski, T. [Institute of Physics PAS, 02-668 Warsaw (Poland); Boguslawski, P. [Institute of Physics PAS, 02-668 Warsaw (Poland); Institute of Physics, Kazimierz Wielki University, 85-072 Bydgoszcz (Poland)

    2014-09-21

    Electronic structure of the Mn and Fe ions and of the gallium vacancy V{sub Ga} in GaN was analysed within the GGA + U approach. First, the +U term was treated as a free parameter, and applied to p(N), d(Mn), and d(Fe). The band gap of GaN is reproduced for U(N) ≈ 4 eV. The electronic structure of defect states was found to be more sensitive to the value of U than that of the bulk states. Both the magnitude and the sign of the U-induced energy shifts of levels depend on occupancies, and thus on the defect charge state. The energy shifts also depend on the hybridization between defect and host states, and thus are different for different level symmetries. In the case of V{sub Ga}, these effects lead to stabilization of spin polarization and the “negative-U{sub eff}” behavior. The values of Us were also calculated using the linear response approach, which gives U(Fe) ≈ U(Mn) ≈ 4 eV. This reproduces well the results of previous hybrid functionals calculations. However, the best agreement with the experimental data is obtained for vanishing or even negative U(Fe) and U(Mn)

  18. Defect Characterization of Pyroelectric Materials

    National Research Council Canada - National Science Library

    Keeble, David

    2002-01-01

    Two methods for identify point defects applicable to the study of technologically relevant pyroelectric oxide materials have been investigated, namely Positron Annihilation Lifetime Spectroscopy (PALS...

  19. Congenital Heart Defects and CCHD

    Science.gov (United States)

    ... and more. Stony Point, NY 10980 Close X Home > Complications & Loss > Birth defects & other health conditions > Congenital heart defects and ... in congenital heart defects. You have a family history of congenital heart ... syndrome or VCF. After birth Your baby may be tested for CCHD as ...

  20. Strong intrinsic motivation

    OpenAIRE

    Dessi, Roberta; Rustichini, Aldo

    2015-01-01

    A large literature in psychology, and more recently in economics, has argued that monetary rewards can reduce intrinsic motivation. We investigate whether the negative impact persists when intrinsic motivation is strong, and test this hypothesis experimentally focusing on the motivation to undertake interesting and challenging tasks, informative about individual ability. We find that this type of task can generate strong intrinsic motivation, that is impervious to the effect of monetary incen...

  1. Fast thermal annealing of implantation defects in silicon. Solid phase epitaxy and residual imperfection recovery

    International Nuclear Information System (INIS)

    Adekoya, O.A.

    1987-06-01

    Basic processes ruling the crystal reconstitution in solid phase during fast thermal annealing are studied; the role of electronic and thermodynamic effects at the interface is precised, following the implantations of a donor element (p + ), an acceptor element (B + ) and an intrinsic element (Ge + ). Then, after recrystallization, the electric role of residual point defects is shown together with the possibility of total recovery and an important electric activation of the doping [fr

  2. 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

  3. First-principles investigation of neutron-irradiation-induced point defects in B4C, a neutron absorber for sodium-cooled fast nuclear reactors

    Science.gov (United States)

    You, Yan; Yoshida, Katsumi; Yano, Toyohiko

    2018-05-01

    Boron carbide (B4C) is a leading candidate neutron absorber material for sodium-cooled fast nuclear reactors owing to its excellent neutron-capture capability. The formation and migration energies of the neutron-irradiation-induced defects, including vacancies, neutron-capture reaction products, and knocked-out atoms were studied by density functional theory calculations. The vacancy-type defects tend to migrate to the C–B–C chains of B4C, which indicates that the icosahedral cage structures of B4C have strong resistance to neutron irradiation. We found that lithium and helium atoms had significantly lower migration barriers along the rhombohedral (111) plane of B4C than perpendicular to this plane. This implies that the helium and lithium interstitials tended to follow a two-dimensional diffusion regime in B4C at low temperatures which explains the formation of flat disk like helium bubbles experimentally observed in B4C pellets after neutron irradiation. The knocked-out atoms are considered to be annihilated by the recombination of the close pairs of self-interstitials and vacancies.

  4. Local order dynamics: its application to the study of atomic mobility, of point defects in crystalline alloys, and of structural relaxation in amorphous alloys

    International Nuclear Information System (INIS)

    Balanzat, Emmanuel

    1983-01-01

    This research thesis addressed the study of the atomic mobility mechanism and of the atom movement dynamics in the case of crystalline alloys and of amorphous alloys. The first part is based on a previous study performed on an α-Cu 70 -Zn 30 crystalline alloy, and addresses the case of an α-Au 70 -Ni 30 alloy. The specificity of this case relies in the fact that the considered solid solution is metastable and susceptible to de-mixing in the considered temperature range. This case of off-equilibrium crystalline alloy is at the crossroad between steady crystalline alloys and metallic glasses which are studied in the second part. The third part addresses the irradiation of metallic amorphous alloys by fast particles (neutrons or electrons). The author tried to characterise atomic defects induced by irradiation and to compare them with pre-existing ones. He studied how these defects may change atomic mobility, and, more generally, to which extent the impact of energetic particles could modify local order status

  5. Refining the intrinsic chimera flap: a review.

    Science.gov (United States)

    Agarwal, Jayant P; Agarwal, Shailesh; Adler, Neta; Gottlieb, Lawrence J

    2009-10-01

    Reconstruction of complex tissue deficiencies in which each missing component is in a different spatial relationship to each other can be particularly challenging, especially in patients with limited recipient vessels. The chimera flap design is uniquely suited to reconstruct these deformities. Chimera flaps have been previously defined in many ways with 2 main categories: prefabricated or intrinsic. Herein we attempt to clarify the definition of a true intrinsic chimeric flap and provide examples of how these constructs provide a method for reconstruction of complex defects. The versatility of the intrinsic chimera flap and its procurement from 7 different vascular systems is described. A clarification of the definition of a true intrinsic chimera flap is described. In addition, construction of flaps from the lateral femoral circumflex, deep circumflex iliac, inferior gluteal, peroneal, subscapular, thoracodorsal, and radial arterial systems is described to showcase the versatility of these chimera flaps. A true intrinsic chimera flap must consist of more than a single tissue type. Each of the tissue components receives its blood flow from separate vascular branches or perforators that are connected to a single vascular source. These vascular branches must be of appropriate length to allow for insetting with 3-dimensional spatial freedom. There are a multitude of sites from which true intrinsic chimera flaps may be harvested.

  6. Defect in IgV gene somatic hypermutation in common variable immuno-deficiency syndrome.

    Science.gov (United States)

    Levy, Y; Gupta, N; Le Deist, F; Garcia, C; Fischer, A; Weill, J C; Reynaud, C A

    1998-10-27

    Common Variable Immuno-Deficiency (CVID) is the most common symptomatic primary antibody-deficiency syndrome, but the basic immunologic defects underlying this syndrome are not well defined. We report here that among eight patients studied (six CVID and two hypogammaglobulinemic patients with recurrent infections), there is in two CVID patients a dramatic reduction in Ig V gene somatic hypermutation with 40-75% of IgG transcripts totally devoid of mutations in the circulating memory B cell compartment. Functional assays of the T cell compartment point to an intrinsic B cell defect in the process of antibody affinity maturation in these two cases.

  7. 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)

  8. Accumulation patterns of proper point defects in thermo-regulating coatings based on ZnO for space vehicles under electron irradiation

    International Nuclear Information System (INIS)

    Mikhajlov, M.M.; Sharafutdinova, V.V.

    1998-01-01

    The expansion of the band of the induced absorption of zinc oxide powders and thermo-regulating coatings based on ZnO for space vehicles is carried out after the 30 keV electron irradiation. Singularities of the growth of the intensity of individual components as a function of the accelerated electron flow are studied. It is found that power and exponential dependences with one or two components are characteristic for different color centers and different thermo-regulating coatings. The kinetics of the accumulation of free electrons is characterized by the maximum value of the electron flows at which the generation of color centers on pre-radiation defects is realized by the radiolysis of the pigment lattice

  9. Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.

    Science.gov (United States)

    Hine, N D M; Haynes, P D; Mostofi, A A; Payne, M C

    2010-09-21

    We present calculations of formation energies of defects in an ionic solid (Al(2)O(3)) extrapolated to the dilute limit, corresponding to a simulation cell of infinite size. The large-scale calculations required for this extrapolation are enabled by developments in the approach to parallel sparse matrix algebra operations, which are central to linear-scaling density-functional theory calculations. The computational cost of manipulating sparse matrices, whose sizes are determined by the large number of basis functions present, is greatly improved with this new approach. We present details of the sparse algebra scheme implemented in the ONETEP code using hierarchical sparsity patterns, and demonstrate its use in calculations on a wide range of systems, involving thousands of atoms on hundreds to thousands of parallel processes.

  10. Defect-impurity complex induced long-range ferromagnetism in GaN nanowires

    KAUST Repository

    Assa Aravindh, S

    2015-12-14

    Present work investigates the structural, electronic and magnetic properties of Gd doped wurtzite GaN nanowires (NWs) oriented along the [0001] direction in presence of intrinsic defects by employing the GGA + U approximation. We find that Ga vacancy (VGa) exhibits lower formation energy compared to N vacancy. Further stabilization of point defects occurs due to the presence of Gd. The strength of ferromagnetism (FM) increases by additional positive charge induced by the VGa. Electronic structure analysis shows that VGa introduces defect levels in the band gap leading to ferromagnetic coupling due to the hybridization of the p states of the Ga and N atoms with the Gd d and f states. Ferromagnetic exchange coupling energy of 76.4 meV is obtained in presence of Gd-VGa complex; hence, the FM is largely determined by the cation vacancy-rare earth complex defects in GaN NWs.

  11. Defect-impurity complex induced long-range ferromagnetism in GaN nanowires

    KAUST Repository

    Assa Aravindh, S; Roqan, Iman S.

    2015-01-01

    Present work investigates the structural, electronic and magnetic properties of Gd doped wurtzite GaN nanowires (NWs) oriented along the [0001] direction in presence of intrinsic defects by employing the GGA + U approximation. We find that Ga vacancy (VGa) exhibits lower formation energy compared to N vacancy. Further stabilization of point defects occurs due to the presence of Gd. The strength of ferromagnetism (FM) increases by additional positive charge induced by the VGa. Electronic structure analysis shows that VGa introduces defect levels in the band gap leading to ferromagnetic coupling due to the hybridization of the p states of the Ga and N atoms with the Gd d and f states. Ferromagnetic exchange coupling energy of 76.4 meV is obtained in presence of Gd-VGa complex; hence, the FM is largely determined by the cation vacancy-rare earth complex defects in GaN NWs.

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

    Energy Technology Data Exchange (ETDEWEB)

    Varley, J. B.; Lordi, V. [Lawrence Livermore National Laboratory, Livermore, California 94550 (United States); He, X.; Rockett, A. [Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

    2016-01-14

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

  13. The relationship between the hardness and the point-defect-density in neutron-irradiated MgO·3.0Al2O3 and AlN

    International Nuclear Information System (INIS)

    Suematsu, H.; Yatsui, K.; Yano, T.

    2001-01-01

    MgO·3.0Al 2 O 3 single crystals and sintered AlN polycrystals were irradiated with fast neutrons in various conditions and the hardness of the irradiated and unirradiated samples was measured with a Vickers hardness tester. The hardness of as-irradiated MgO·3.0Al 2 O 3 and AlN samples increased by 23 and 51%, respectively. After isochronal annealing, the hardness gradually decreased and mostly recovered to that of the unirradiated one up to 1400degC. Volume of the sample also increased after the irradiation and changed in the same way as the hardness by annealing. A relationship between the hardness and the density of point defects is proposed and the experimental results agree with the relationship. It implies that the point defects generated by the irradiation pin down dislocations and increase the hardness of neutron irradiated MgO·3.0Al 2 O 3 samples. (author)

  14. Intrinsic-density functionals

    International Nuclear Information System (INIS)

    Engel, J.

    2007-01-01

    The Hohenberg-Kohn theorem and Kohn-Sham procedure are extended to functionals of the localized intrinsic density of a self-bound system such as a nucleus. After defining the intrinsic-density functional, we modify the usual Kohn-Sham procedure slightly to evaluate the mean-field approximation to the functional, and carefully describe the construction of the leading corrections for a system of fermions in one dimension with a spin-degeneracy equal to the number of particles N. Despite the fact that the corrections are complicated and nonlocal, we are able to construct a local Skyrme-like intrinsic-density functional that, while different from the exact functional, shares with it a minimum value equal to the exact ground-state energy at the exact ground-state intrinsic density, to next-to-leading order in 1/N. We briefly discuss implications for real Skyrme functionals

  15. Study of defect generated visible photoluminescence in zinc oxide nano-particles prepared using PVA templates

    Energy Technology Data Exchange (ETDEWEB)

    Oudhia, A. [Department of Physics, Government V.Y.T. PG. Autonomous College, Durg, 491001 C.G. (India); Choudhary, A., E-mail: aarti.bhilai@gmail.com [Department of Physics, Government V.Y.T. PG. Autonomous College, Durg, 491001 C.G. (India); Sharma, S.; Aggrawal, S. [Department of Physics, Government V.Y.T. PG. Autonomous College, Durg, 491001 C.G. (India); Dhoble, S.J. [RTM University Nagpur, Maharashtra (India)

    2014-10-15

    Intrinsic defect generated photoluminescence (PL) in zinc oxide nanoparticles (NPs) obtained by a PVA template based wet-chemical process has been studied. A good controllability was achieved on the surface defects, structure and the morphology of ZnO NPs through the variation of solvents used in synthesis. The PL emission strongly depended on the defect structure and morphology. SEM, XRD, annealing and PL excitation studies were used to analyze the types of defects involved in the visible emission as well as the defect concentration. The mechanism for the blue, green and yellow emissions was proposed. The spectral content of the visible emission was controlled through generation/removal of defects through the shape transformation or annealing by focusing on defect origins and broad controls. - Highlights: • ZnO nanoparticles were synthesized using poly-vinyl alcohol template in various solvents. • The structure and morphology of ZnO nanoparticles were depended on dielectric constant and boiling point of solvents. • Photoluminescence properties of ZnO nanoparticles were studied. • Maximum optical absorbance and Photoluminescence intensity were found in ethanolic preparation. • ZnO nanoparticles were annealed at different temperatures for detection of defect emission.

  16. Quasi-one-dimensional metals on semiconductor surfaces with defects

    International Nuclear Information System (INIS)

    Hasegawa, Shuji

    2010-01-01

    Several examples are known in which massive arrays of metal atomic chains are formed on semiconductor surfaces that show quasi-one-dimensional metallic electronic structures. In this review, Au chains on Si(557) and Si(553) surfaces, and In chains on Si(111) surfaces, are introduced and discussed with regard to the physical properties determined by experimental data from scanning tunneling microscopy (STM), angle-resolved photoemission spectroscopy (ARPES) and electrical conductivity measurements. They show quasi-one-dimensional Fermi surfaces and parabolic band dispersion along the chains. All of them are known from STM and ARPES to exhibit metal-insulator transitions by cooling and charge-density-wave formation due to Peierls instability of the metallic chains. The electrical conductivity, however, reveals the metal-insulator transition only on the less-defective surfaces (Si(553)-Au and Si(111)-In), but not on a more-defective surface (Si(557)-Au). The latter shows an insulating character over the whole temperature range. Compared with the electronic structure (Fermi surfaces and band dispersions), the transport property is more sensitive to the defects. With an increase in defect density, the conductivity only along the metal atomic chains was significantly reduced, showing that atomic-scale point defects decisively interrupt the electrical transport along the atomic chains and hide the intrinsic property of transport in quasi-one-dimensional systems.

  17. 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...

  18. Contribution to the study of point defects in uranium {alpha}; Contribution a l'etude des defauts ponctuels dans l'uranium {alpha}

    Energy Technology Data Exchange (ETDEWEB)

    Jousset, J [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1967-07-01

    Uranium quenched from temperatures as low as 100 K shows an important increase in resistivity which disappears after annealing between 4.2 K and 41 K. This phenomenon is explained by a cold-work of the metal due to the rapid traversing of the temperature region where the lattice parameters exhibit an important and anisotropic increase. The annealing occurs in two stages (4.2 K - 26 K - 41 K). Purity of samples has an influence on the phenomenon. Model proposed is confirmed by the comparison with some experiments of annealing of defects created by irradiation of uranium at very low temperatures. Vacancies have been quenched in the metal from temperatures around 650 C (limit of the {alpha} phase). The formation energy so found is E{sub F} = 0. 5 {+-} 0.15 eV. The annealing out of the induced resistivity happens in two stages (300-390; 420-560 C). (authors) [French] La trempe de l'uranium dans l'helium liquide depuis des temperatures aussi basses que 100 K entraine une augmentation de resistivite qui disparait par recuit entre 4.2 K et 41 K. Ce phenomene est interprete comme un ecrouissage du metal provoque par la traversee rapide d'une region ou les parametres cristallins varient beaucoup et de facon anisotrope. Le recuit se fait en deux stades (4.2 K - 26 K - 41 K). La purete des echantillons a une influence sur le phenomene. Le modele propose a ete verifie par comparaison avec des experiences de recuit de defauts crees par irradiation de l'uranium a tres basse temperature. Des lacunes ont ete retenues a l'etat metastable par trempe du metal depuis des temperatures voisines de 650 C (limite de la phase {alpha}). L'energie de formation trouvee est E{sub F} = 0.5 {+-} 0.15 eV. La guerison se fait en deux stades (300-390 C; 420-560 C). (auteurs)

  19. Contribution to the study of point defects in uranium {alpha}; Contribution a l'etude des defauts ponctuels dans l'uranium {alpha}

    Energy Technology Data Exchange (ETDEWEB)

    Jousset, J. [Commissariat a l' Energie Atomique, Fontenay-aux-Roses (France). Centre d' Etudes Nucleaires

    1967-07-01

    Uranium quenched from temperatures as low as 100 K shows an important increase in resistivity which disappears after annealing between 4.2 K and 41 K. This phenomenon is explained by a cold-work of the metal due to the rapid traversing of the temperature region where the lattice parameters exhibit an important and anisotropic increase. The annealing occurs in two stages (4.2 K - 26 K - 41 K). Purity of samples has an influence on the phenomenon. Model proposed is confirmed by the comparison with some experiments of annealing of defects created by irradiation of uranium at very low temperatures. Vacancies have been quenched in the metal from temperatures around 650 C (limit of the {alpha} phase). The formation energy so found is E{sub F} = 0. 5 {+-} 0.15 eV. The annealing out of the induced resistivity happens in two stages (300-390; 420-560 C). (authors) [French] La trempe de l'uranium dans l'helium liquide depuis des temperatures aussi basses que 100 K entraine une augmentation de resistivite qui disparait par recuit entre 4.2 K et 41 K. Ce phenomene est interprete comme un ecrouissage du metal provoque par la traversee rapide d'une region ou les parametres cristallins varient beaucoup et de facon anisotrope. Le recuit se fait en deux stades (4.2 K - 26 K - 41 K). La purete des echantillons a une influence sur le phenomene. Le modele propose a ete verifie par comparaison avec des experiences de recuit de defauts crees par irradiation de l'uranium a tres basse temperature. Des lacunes ont ete retenues a l'etat metastable par trempe du metal depuis des temperatures voisines de 650 C (limite de la phase {alpha}). L'energie de formation trouvee est E{sub F} = 0.5 {+-} 0.15 eV. La guerison se fait en deux stades (300-390 C; 420-560 C). (auteurs)

  20. Defect Structure of Localized Excitons in a WSe2 Monolayer

    KAUST Repository

    Zhang, Shuai

    2017-07-26

    The atomic and electronic structure of intrinsic defects in a WSe2 monolayer grown on graphite was revealed by low temperature scanning tunneling microscopy and spectroscopy. Instead of chalcogen vacancies that prevail in other transition metal dichalcogenide materials, intrinsic defects in WSe2 arise surprisingly from single tungsten vacancies, leading to the hole (p-type) doping. Furthermore, we found these defects to dominate the excitonic emission of the WSe2 monolayer at low temperature. Our work provided the first atomic-scale understanding of defect excitons and paved the way toward deciphering the defect structure of single quantum emitters previously discovered in the WSe2 monolayer.

  1. A model of intrinsic symmetry breaking

    International Nuclear Information System (INIS)

    Ge, Li; Li, Sheng; George, Thomas F.; Sun, Xin

    2013-01-01

    Different from the symmetry breaking associated with a phase transition, which occurs when the controlling parameter is manipulated across a critical point, the symmetry breaking presented in this Letter does not need parameter manipulation. Instead, the system itself suddenly undergoes symmetry breaking at a certain time during its evolution, which is intrinsic symmetry breaking. Through a polymer model, it is revealed that the origin of the intrinsic symmetry breaking is nonlinearity, which produces instability at the instance when the evolution crosses an inflexion point, where this instability breaks the original symmetry

  2. Crystallite-conjugation regions in polycrystalline transition and noble metals. 1. Composition and properties of point defects in the cores of crystallite-conjugation regions in polycrystalline Cr, Ta and W

    International Nuclear Information System (INIS)

    Klotsman, S.M.; Kajgorodov, V.N.; Ermakov, A.V.; Rudenko, V.K.

    2004-01-01

    With the use of available results of theoretical investigations on structure and properties of crystallite conjugation regions (CCR) the types and relaxation volumes of point defects arising in a core of the CCR of polycrystalline Ta, W and Cr after vacuum annealing (10 -6 - 10 -5 torr) are determined. Temperature dependences are studied for isomer shifts δ 1 and δ 2 of -1 and -2 components of emission spectra of NGR-irradiation 57 Co( 57 Fe) atomic probes localized in a core of the CCR and in adjacent zones of the lattice of polycrystalline solid solutions of O(Ta), O(W) and O(Cr). A comparison of the dependences obtained is carried and the specific features observed are explained for O(Cr) [ru

  3. Impurity-related point defects and gamma-radiation response of massive quartz from the Borborema pegmatite province, in Brazil; Estudo da suscetibilidade ao escurecimento por radiacao gama de quartzo roseo-leitoso da provincia pegmatitica da Borborema

    Energy Technology Data Exchange (ETDEWEB)

    Miranda, Milena Ribas de [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Programa de Pos-Graduacao em Engenharia Mineral; Gonzaga, Raysa Sthefany Gomes; Guzzo, Pedro Luiz [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Engenharia de Minas; Barreto, Sandra de Brito [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Geologia; Melgarejo, Joan Carles, E-mail: milaribas@hotmail.com, E-mail: raysagonzaga@hotmail.com, E-mail: pguzzo@ufpe.br, E-mail: sandrabrito@smart.net.br, E-mail: joan.carles.melgarejo.draper@ub.edu [Universidade de Barcelona, Barcelona (Spain). Dept. de Cristalografia, Mineralogia e Depositos Minerais

    2012-06-15

    This work has investigated the changes induced by {gamma}-radiation on impurity-related point defects in massive rose quartz from one deposit located at The Borborema Pegmatite Province (Northeast Region, in Brazil). Samples extracted from rose and colorless (milky) quartz blocks were irradiated with doses of {sup 60}Co, from 0.5 to 96 kGy. Point defects related to Al, Ge, Li and OH were measured by optical, infrared, and electron paramagnetic resonance spectroscopy, prior and after irradiation. The contents of Al, Li, Ge, Fe, Ti and other impurities were measured by inductively-coupled plasma mass spectrometry in quartz fragments exhibiting rose, pale-rose, and milky colorations. It was found that [AlO{sub 4}]{sup 0}, [AlO{sub 4}/H]{sup 0} and [GeO{sub 4}/Li]{sup 0} were generated by the dissociation of [AlO{sub 4}/Li]{sup 0} and [Li-OH] centers with doses as lower as 0.5 kGy. Above 8 kGy, the electron paramagnetic resonance signal related to [GeO{sub 4}/Li]{sup 0} decreases due to the intense mobility of Li species throughout the quartz lattice, giving rise to E'{sub 1} centers perturbed by Ge. The increase in [AlO{sub 4}]{sup 0} content with {gamma} doses and the consequent rise in the intensity of smoky color were similar for both rose and colorless quartz. Scanning electron microscopy carried out in insoluble residues obtained after chemical dissolution of each type of quartz revealed the presence of nanometric fibers only in rose specimens. These results suggested that the cause of rose color in massive quartz from Borborema Pegmatite Province is probably related to the presence of dumortierite inclusions. (author)

  4. Intrinsic contractures of the hand.

    Science.gov (United States)

    Paksima, Nader; Besh, Basil R

    2012-02-01

    Contractures of the intrinsic muscles of the fingers disrupt the delicate and complex balance of intrinsic and extrinsic muscles, which allows the hand to be so versatile and functional. The loss of muscle function primarily affects the interphalangeal joints but also may affect etacarpophalangeal joints. The resulting clinical picture is often termed, intrinsic contracture or intrinsic-plus hand. Disruption of the balance between intrinsic and extrinsic muscles has many causes and may be secondary to changes within the intrinsic musculature or the tendon unit. This article reviews diagnosis, etiology, and treatment algorithms in the management of intrinsic contractures of the fingers. Copyright © 2012 Elsevier Inc. All rights reserved.

  5. Intrinsic Diophantine approximation on general polynomial surfaces

    DEFF Research Database (Denmark)

    Tiljeset, Morten Hein

    2017-01-01

    We study the Hausdorff measure and dimension of the set of intrinsically simultaneously -approximable points on a curve, surface, etc, given as a graph of integer polynomials. We obtain complete answers to these questions for algebraically “nice” manifolds. This generalizes earlier work done...

  6. Predicting Intrinsic Motivation

    Science.gov (United States)

    Martens, Rob; Kirschner, Paul A.

    2004-01-01

    Intrinsic motivation can be predicted from participants' perceptions of the social environment and the task environment (Ryan & Deci, 2000)in terms of control, relatedness and competence. To determine the degree of independence of these factors 251 students in higher vocational education (physiotherapy and hotel management) indicated the…

  7. Defects in ZnO, CdTe, and Si: Optical, structural, and electrical characterization

    CERN Multimedia

    Deicher, M; Kronenberg, J; Johnston, K; Roder, J; Byrne, D J

    Electronic and optical properties of semiconductors are extremely sensitive to defects and impurities that have localized electronic states with energy levels in the band gap of the semiconductor. Spectroscopic techniques like photo-luminescence (PL), deep level transient spectroscopy (DLTS), or Hall effect that are able to detect and characterize band gap states do not reveal direct information about their microscopic origin. To overcome this chemical "blindness" radioactive isotopes are used as a tracer. Moreover, the recoil energies involved in ${\\beta}$- and ${\\gamma}$-decays can be used to create intrinsic, isolated point defects (interstitials, vacancies) in a controlled way. A microscopic insight into the structure and the thermodynamic properties of complexes formed by interacting defects can be gained by detecting the hyperfine interaction between the nuclear moments of radioactive dopants and the electromagnetic fields present at the site of the radioactive nucleus. These techniques will be used to...

  8. Contribution to the theoretical study of the thermal diffusion of point defects in metals; Contribution a l'etude theorique et experimentale de la thermodiffusion de defauts ponctuels dans les metaux

    Energy Technology Data Exchange (ETDEWEB)

    Gerl, M [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1968-01-01

    An experimental study of diffusion under a thermal gradient shows that the heat of transport Q-bar* for self-diffusion in the noble metals is very low (a few hundredths of I eV) and relatively large in Fe{alpha} (+ 1,7 {+-} 0,8 eV). The apparent heat of transport of Sb in Cu, measured by the 'thin layer technique' is -0.21 {+-}0,05 eV.The influence of the density of sources and sinks of vacancies on the observed vacancy flux is determined by a calculation involving the thermodynamics of irreversible processes; when the mean distance between sources and sinks is larger than a certain limiting value, the vacancy flux vanishes.The contribution to the heat of transport of electron-defect (q*e) and phonon-defect (q*p) collisions is calculated using a semi-classical approach and by a quantum mechanical method; q*e is related to the resistivity {delta} -{rho}{sub d} and to the thermoelectric power of the defect at its stable position and at its saddle-point. A relation between q*e and the effective valency Z* of the defect allows a determination of {delta}{sub {rho}}{sub d} at the saddle-point. Numerical values of q*e are given for some impurities in noble metals. (author) [French] L'etude experimentale de la diffusion sous gradient de temperature montre que la chaleur de transport d'autodiffusion des metaux nobles est tres faible (quelques centiemes d'eV), alors que celle de Fe{alpha} est relativement elevee (+1,7 {+-} 0,8 eV). La chaleur de transport apparente de Sb dans Cu, mesuree par la technique de la couche mince, est (-0.21 {+-} 0.05 eV). L'influence de la densite de sources et puits de lacunes sur le flux de lacunes observe est determinee en appliquant le formalisme de la thermodynamique des processus irreversibles; si la distance moyenne entre sources et puits excede une certaine valeur limite, le flux de lacunes devient pratiquement nul. La contribution des chocs electrons-defaut (q*e) et phonons-defaut (q*p) a la chaleur de transport,est calcul theoriquement a

  9. Contribution to the theoretical study of the thermal diffusion of point defects in metals; Contribution a l'etude theorique et experimentale de la thermodiffusion de defauts ponctuels dans les metaux

    Energy Technology Data Exchange (ETDEWEB)

    Gerl, M. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1968-01-01

    An experimental study of diffusion under a thermal gradient shows that the heat of transport Q-bar* for self-diffusion in the noble metals is very low (a few hundredths of I eV) and relatively large in Fe{alpha} (+ 1,7 {+-} 0,8 eV). The apparent heat of transport of Sb in Cu, measured by the 'thin layer technique' is -0.21 {+-}0,05 eV.The influence of the density of sources and sinks of vacancies on the observed vacancy flux is determined by a calculation involving the thermodynamics of irreversible processes; when the mean distance between sources and sinks is larger than a certain limiting value, the vacancy flux vanishes.The contribution to the heat of transport of electron-defect (q*e) and phonon-defect (q*p) collisions is calculated using a semi-classical approach and by a quantum mechanical method; q*e is related to the resistivity {delta} -{rho}{sub d} and to the thermoelectric power of the defect at its stable position and at its saddle-point. A relation between q*e and the effective valency Z* of the defect allows a determination of {delta}{sub {rho}}{sub d} at the saddle-point. Numerical values of q*e are given for some impurities in noble metals. (author) [French] L'etude experimentale de la diffusion sous gradient de temperature montre que la chaleur de transport d'autodiffusion des metaux nobles est tres faible (quelques centiemes d'eV), alors que celle de Fe{alpha} est relativement elevee (+1,7 {+-} 0,8 eV). La chaleur de transport apparente de Sb dans Cu, mesuree par la technique de la couche mince, est (-0.21 {+-} 0.05 eV). L'influence de la densite de sources et puits de lacunes sur le flux de lacunes observe est determinee en appliquant le formalisme de la thermodynamique des processus irreversibles; si la distance moyenne entre sources et puits excede une certaine valeur limite, le flux de lacunes devient pratiquement nul. La contribution des chocs electrons-defaut (q*e) et phonons-defaut (q*p) a la chaleur de

  10. Characterization of the structure and chemistry of defects in materials

    International Nuclear Information System (INIS)

    Larson, B.C.; Ruehle, M.; Seidman, D.N.

    1988-01-01

    Research programs, presented at the materials research symposium, on defects in materials are presented. Major areas include: point defects, defect aggregates, and ordering; defects in non-metals and semiconductors; atomic resolution imaging of defects; and gain boundaries, interfaces, and layered materials. Individual projects are processed separately for the data bases

  11. High resolution measurements supported by electronic structure calculations of two naphthalene derivatives: [1,5]- and [1,6]-naphthyridine—Estimation of the zero point inertial defect for planar polycyclic aromatic compounds

    Energy Technology Data Exchange (ETDEWEB)

    Gruet, S., E-mail: sebastien.gruet@synchrotron-soleil.fr, E-mail: manuel.goubet@univ-lille1.fr; Pirali, O. [AILES Beamline, Synchrotron SOLEIL, Saint-Aubin, 91192 Gif-sur-Yvette (France); Institut des Sciences Moléculaires d’Orsay, UMR 8214 CNRS – Université Paris Sud, 91405 Orsay Cedex (France); Goubet, M., E-mail: sebastien.gruet@synchrotron-soleil.fr, E-mail: manuel.goubet@univ-lille1.fr [Laboratoire de Physique des Lasers, Atomes et Molécules, UMR 8523 CNRS – Université Lille 1, 59655 Villeneuve d’Ascq Cedex (France)

    2014-06-21

    the semi-empirical relations to estimate the zero-point inertial defect (Δ{sub 0}) of polycyclic aromatic molecules and confirmed the contribution of low frequency out-of-plane vibrational modes to the GS inertial defects of PAHs, which is indeed a key parameter to validate the analysis of such large molecules.

  12. Concepts of intrinsic safety

    International Nuclear Information System (INIS)

    Anon.

    1985-01-01

    A newly introduced Japanese reactor concept, ISER (Intrinsically Safe and Economical Reactor), is intended to be a reference intrinsically safe light water reactor. ISER is designed similarly to PIUS but with greater economy in mind such that any utility in any country can choose it for its power system. Social assimilation and acceptability in the Asia Pacific Region including the United States are the keys to the ISER with the hope of dramatic reductions of social costs due to safeguards, reliability, financiability, and infrastructure building, particularly in the third world, as well as reactor safety itself. In this respect and others, the ISER proposal is different from other vendor-proposed reactor concepts and is unique

  13. Point defects and the creep of metals

    International Nuclear Information System (INIS)

    Nichols, F.A.

    1976-01-01

    Basic concepts felt to be important in diffusion-controlled creep of metals are reviewed and it is suggested that such creep is controlled by edge-dislocation climb under a rather wide range of conditions. The effect of a damage-producing flux on such creep processes is explored. It is shown that processes such as Herring-Nabarro creep are unaffected by irradiation. Evidence is presented for a climb-plus-glide mechanism of radiation creep for stresses above unirradiated yield or flow stresses. At lower stresses a preferential dislocation loop nucleation model is suggested

  14. Management Control, Intrinsic Motivation and Creativity

    DEFF Research Database (Denmark)

    Godt Gregersen, Mikkel

    This thesis consists of a cape and three papers. The overall research question is: How can intrinsic motivation and management control coexist in a creative environment and how can coordination be possible in such a context? The cape ties together the research done in the three papers....... It is divided into six sections. The first section introduces the concepts of intrinsic motivation, creativity and management control. This is followed by a section on management control in a creative context. These two sections frame the thesis and introduce the setting in which the research has been done...... of the conclusion is that intrinsic motivation and management control can coexist under the conditions that all three basic needs, i.e. autonomy, competence and relatedness, are supported. This can happen when control takes point of departure in the individual employee. The second part of the conclusion...

  15. Intrinsic and extrinsic mortality reunited

    DEFF Research Database (Denmark)

    Koopman, Jacob J E; Wensink, Maarten J; Rozing, Maarten P

    2015-01-01

    Intrinsic and extrinsic mortality are often separated in order to understand and measure aging. Intrinsic mortality is assumed to be a result of aging and to increase over age, whereas extrinsic mortality is assumed to be a result of environmental hazards and be constant over age. However......, allegedly intrinsic and extrinsic mortality have an exponentially increasing age pattern in common. Theories of aging assert that a combination of intrinsic and extrinsic stressors underlies the increasing risk of death. Epidemiological and biological data support that the control of intrinsic as well...... as extrinsic stressors can alleviate the aging process. We argue that aging and death can be better explained by the interaction of intrinsic and extrinsic stressors than by classifying mortality itself as being either intrinsic or extrinsic. Recognition of the tight interaction between intrinsic and extrinsic...

  16. 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.

  17. Temporal patterning of the potential induced by localized corrosion of iron passivity in acid media. Growth and breakdown of the oxide film described in terms of a point defect model.

    Science.gov (United States)

    Sazou, Dimitra; Pavlidou, Maria; Pagitsas, Michael

    2009-10-21

    This work analyses the nature of temporal patterning of the anodic potential induced by chlorides during polarization of iron under current-controlled conditions in acid solutions. It is shown that potential oscillations emerged as a result of the local chloride attack of a thin oxide layer, which covers the iron surface in its passive state. The mechanism by which both the local oxide breakdown and the subsequent localized active dissolution (pitting) occur is explained by considering a point defect model (PDM) developed to describe the oxide growth and breakdown. According to the PDM, chlorides occupy oxygen vacancies resulting in the inhibition of oxide growth and autocatalytic generation of cation vacancies that destabilize the oxide layer. Simultaneous transformation of the outer surface of the inner oxide layer to non-adherent ferrous chloride or oxo-chloride species leads to a further thinning of the oxide layer and its lifting-on from the iron surface. The process repeats again yielding sustained oscillations of the anodic potential. Analysis of the oscillatory response obtained under current-controlled conditions as a function of either the current or the time allows the suggestion of a set of alternate diagnostic criteria, which might be used to characterize localized corrosion of iron in acid solutions.

  18. Intrinsic superspin Hall current

    Science.gov (United States)

    Linder, Jacob; Amundsen, Morten; Risinggârd, Vetle

    2017-09-01

    We discover an intrinsic superspin Hall current: an injected charge supercurrent in a Josephson junction containing heavy normal metals and a ferromagnet generates a transverse spin supercurrent. There is no accompanying dissipation of energy, in contrast to the conventional spin Hall effect. The physical origin of the effect is an antisymmetric spin density induced among transverse modes ky near the interface of the superconductor arising due to the coexistence of p -wave and conventional s -wave superconducting correlations with a belonging phase mismatch. Our predictions can be tested in hybrid structures including thin heavy metal layers combined with strong ferromagnets and ordinary s -wave superconductors.

  19. 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

  20. Extrinsic and intrinsic curvatures in thermodynamic geometry

    Energy Technology Data Exchange (ETDEWEB)

    Hosseini Mansoori, Seyed Ali, E-mail: shossein@bu.edu [Department of Physics, Boston University, 590 Commonwealth Ave., Boston, MA 02215 (United States); Department of Physics, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Mirza, Behrouz, E-mail: b.mirza@cc.iut.ac.ir [Department of Physics, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of); Sharifian, Elham, E-mail: e.sharifian@ph.iut.ac.ir [Department of Physics, Isfahan University of Technology, Isfahan 84156-83111 (Iran, Islamic Republic of)

    2016-08-10

    We investigate the intrinsic and extrinsic curvatures of a certain hypersurface in thermodynamic geometry of a physical system and show that they contain useful thermodynamic information. For an anti-Reissner–Nordström-(A)de Sitter black hole (Phantom), the extrinsic curvature of a constant Q hypersurface has the same sign as the heat capacity around the phase transition points. The intrinsic curvature of the hypersurface can also be divergent at the critical points but has no information about the sign of the heat capacity. Our study explains the consistent relationship holding between the thermodynamic geometry of the KN-AdS black holes and those of the RN (J-zero hypersurface) and Kerr black holes (Q-zero hypersurface) ones [1]. This approach can easily be generalized to an arbitrary thermodynamic system.

  1. Extrinsic and intrinsic curvatures in thermodynamic geometry

    International Nuclear Information System (INIS)

    Hosseini Mansoori, Seyed Ali; Mirza, Behrouz; Sharifian, Elham

    2016-01-01

    We investigate the intrinsic and extrinsic curvatures of a certain hypersurface in thermodynamic geometry of a physical system and show that they contain useful thermodynamic information. For an anti-Reissner–Nordström-(A)de Sitter black hole (Phantom), the extrinsic curvature of a constant Q hypersurface has the same sign as the heat capacity around the phase transition points. The intrinsic curvature of the hypersurface can also be divergent at the critical points but has no information about the sign of the heat capacity. Our study explains the consistent relationship holding between the thermodynamic geometry of the KN-AdS black holes and those of the RN (J-zero hypersurface) and Kerr black holes (Q-zero hypersurface) ones [1]. This approach can easily be generalized to an arbitrary thermodynamic system.

  2. Holographic Chern-Simons defects

    International Nuclear Information System (INIS)

    Fujita, Mitsutoshi; Melby-Thompson, Charles M.; Meyer, René; Sugimoto, Shigeki

    2016-01-01

    We study SU(N) Yang-Mills-Chern-Simons theory in the presence of defects that shift the Chern-Simons level from a holographic point of view by embedding the system in string theory. The model is a D3-D7 system in Type IIB string theory, whose gravity dual is given by the AdS soliton background with probe D7 branes attaching to the AdS boundary along the defects. We holographically renormalize the free energy of the defect system with sources, from which we obtain the correlation functions for certain operators naturally associated to these defects. We find interesting phase transitions when the separation of the defects as well as the temperature are varied. We also discuss some implications for the Fractional Quantum Hall Effect and for 2-dimensional QCD.

  3. A study of point defects created by electron irradiation of dilute iron-carbon alloys; Etude des defauts crees par irradiation electronique dans les alliages de fer carbone dilues

    Energy Technology Data Exchange (ETDEWEB)

    Leveque, J L [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1969-10-01

    Resistivity and magnetic after effect (m.a.e.) measurements are used to study the influence of carbon atoms on the annealing process of point defects created by electron irradiation (3 MeV) at low temperature (20 deg. K). The presence of the carbon atoms has a strong influence on the recovery sub-stage I{sub E} and stage III. For the former, the carbon impurity traps the freely migrating iron interstitial. For the latter the effect is interpreted as being due to formation during annealing, of a carbon vacancy pair. A pronounced m.a.e. band is attributed to the reorientation of this carbon vacancy complex. All these results are coherent with the interpretation of a low temperature migrating free interstitial. (author) [French] L'influence des atomes de carbone sur le recuit des defauts ponctuels crees par irradiation electronique (3 MeV) a basse temperature (20 deg. K) dans le fer est mise en evidence par des mesures de resistivite electrique, et de trainage magnetique. Cette influence se manifeste principalement au cours du sous stade I{sub E} et du stade III de resistivite. Au sous stade I{sub E} les atomes de carbone piegeraient les interstitiels libres de fer au cours de leur migration. Le stade III est interprete comme etant du a la recombinaison du carbone dans les lacunes. Une importante bande de tramage magnetique etant attribuee a la reorientation de ce complexe. Ces resultats sont coherents avec l'interpretation faisant migrer a basse temperature l'interstitiel libre. (auteur)

  4. Quantum computing with defects.

    Science.gov (United States)

    Weber, J R; Koehl, W F; Varley, J B; Janotti, A; Buckley, B B; Van de Walle, C G; Awschalom, D D

    2010-05-11

    Identifying and designing physical systems for use as qubits, the basic units of quantum information, are critical steps in the development of a quantum computer. Among the possibilities in the solid state, a defect in diamond known as the nitrogen-vacancy (NV(-1)) center stands out for its robustness--its quantum state can be initialized, manipulated, and measured with high fidelity at room temperature. Here we describe how to systematically identify other deep center defects with similar quantum-mechanical 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 defect systems. To illustrate these points in detail, we compare electronic structure calculations of the NV(-1) center in diamond with those of several deep centers in 4H silicon carbide (SiC). We then discuss the proposed criteria for similar defects in other tetrahedrally coordinated semiconductors.

  5. Nature and strength of defect interactions in cubic stabilized zirconia

    International Nuclear Information System (INIS)

    Bogicevic, A.; Wolverton, C.

    2003-01-01

    The intrinsic ordering tendencies that limit ionic conduction in doped zirconia electrolytes are fully elucidated using first-principles calculations. A detailed analysis of nearly 300 yttria- and scandia-stabilized cubic-zirconia-ordered vacancy compounds reveals a delicate balance between competing elastic and electrostatic interactions. These results explain several outstanding experimental observations and provide substantial insight needed for improving ionic conduction and enabling low-temperature operation of zirconia-based electrolytes. We show that the surprising vacancy ordering in dilute solid solutions is a consequence of repulsive electrostatic and attractive elastic interactions that balance at third-neighbor vacancy separations. In contrast, repulsive elastic vacancy-dopant interactions prevail over electrostatic attraction at all probed defect separations in YSZ and lead to very weak ordering preferences in ScSZ. The total electronic contribution to the defect interactions is shown to be strongly dominated by simple point-charge electrostatics, leaving speciation of defect ordering for a given class of aliovalent dopants to the elastic term. Thus, ion size becomes a critical parameter in controlling the ionic conductivity of doped oxide electrolytes

  6. A Rotational Crofton Formula for Flagged Intrinsic Volumes of Sets of Positive Reach

    DEFF Research Database (Denmark)

    Auneau, Jeremy Michel

    A rotational Crofton formula is derived relating the flagged intrinsic volumes of a compact set of positive reach with the flagged intrinsic volumes measured on sections passing through a fixed point. In particular cases, the flagged intrinsic volumes defined in the present paper are identical...

  7. Intrinsic Chevrolets at the SSC

    International Nuclear Information System (INIS)

    Brodsky, S.J.; Collins, J.C.; Ellis, S.D.; Gunion, J.F.; Mueller, A.H.

    1984-01-01

    The possibility of the production at high energy of heavy quarks, supersymmetric particles and other large mass colored systems via the intrinsic twist-six components in the proton wave function is discussed. While the existing data do not rule out the possible relevance of intrinsic charm production at present energies, the extrapolation of such intrinsic contributions to very high masses and energies suggests that they will not play an important role at the SSC

  8. Oxygen defect processes in silicon and silicon germanium

    KAUST Repository

    Chroneos, A.; Sgourou, E. N.; Londos, C. A.; Schwingenschlö gl, Udo

    2015-01-01

    Silicon and silicon germanium are the archetypical elemental and alloy semiconductor materials for nanoelectronic, sensor, and photovoltaic applications. The investigation of radiation induced defects involving oxygen, carbon, and intrinsic defects is important for the improvement of devices as these defects can have a deleterious impact on the properties of silicon and silicon germanium. In the present review, we mainly focus on oxygen-related defects and the impact of isovalent doping on their properties in silicon and silicon germanium. The efficacy of the isovalent doping strategies to constrain the oxygen-related defects is discussed in view of recent infrared spectroscopy and density functional theory studies.

  9. Oxygen defect processes in silicon and silicon germanium

    KAUST Repository

    Chroneos, A.

    2015-06-18

    Silicon and silicon germanium are the archetypical elemental and alloy semiconductor materials for nanoelectronic, sensor, and photovoltaic applications. The investigation of radiation induced defects involving oxygen, carbon, and intrinsic defects is important for the improvement of devices as these defects can have a deleterious impact on the properties of silicon and silicon germanium. In the present review, we mainly focus on oxygen-related defects and the impact of isovalent doping on their properties in silicon and silicon germanium. The efficacy of the isovalent doping strategies to constrain the oxygen-related defects is discussed in view of recent infrared spectroscopy and density functional theory studies.

  10. Geochemical indicators of intrinsic bioremediation

    International Nuclear Information System (INIS)

    Borden, R.C.; Gomez, C.A.; Becker, M.T.

    1995-01-01

    A detailed field investigation has been completed at a gasoline-contaminated aquifer near Rocky Point, NC, to examine possible indicators of intrinsic bioremediation and identify factors that may significantly influence the rae and extent of bioremediation. The dissolved plume of benzene, toluene, ethylbenzene, and xylene (BTEX) in ground water is naturally degrading. Toluene and o-xylene are most rapidly degraded followed by m-, p-xylene, and benzene. Ethylbenzene appears to degrade very slowly under anaerobic conditions present in the center of the plume. The rate and extent of biodegradation appears to be strongly influenced by the type and quantity of electron acceptors present in the aquifer. At the upgradient edge of the plume, nitrate, ferric iron, and oxygen are used as terminal electron acceptors during hydrocarbon biodegradation. The equivalent of 40 to 50 mg/l of hydrocarbon is degraded based on the increase in dissolved CO 2 relative to background ground water. Immediately downgradient of the source area, sulfate and iron are the dominant electron acceptors. Toluene and o-xylene are rapidly removed in this region. Once the available oxygen, nitrate, and sulfate are consumed, biodegradation is limited and appears to be controlled by mixing and aerobic biodegradation at the plume fringes

  11. Intrinsic and extrinsic mortality reunited.

    Science.gov (United States)

    Koopman, Jacob J E; Wensink, Maarten J; Rozing, Maarten P; van Bodegom, David; Westendorp, Rudi G J

    2015-07-01

    Intrinsic and extrinsic mortality are often separated in order to understand and measure aging. Intrinsic mortality is assumed to be a result of aging and to increase over age, whereas extrinsic mortality is assumed to be a result of environmental hazards and be constant over age. However, allegedly intrinsic and extrinsic mortality have an exponentially increasing age pattern in common. Theories of aging assert that a combination of intrinsic and extrinsic stressors underlies the increasing risk of death. Epidemiological and biological data support that the control of intrinsic as well as extrinsic stressors can alleviate the aging process. We argue that aging and death can be better explained by the interaction of intrinsic and extrinsic stressors than by classifying mortality itself as being either intrinsic or extrinsic. Recognition of the tight interaction between intrinsic and extrinsic stressors in the causation of aging leads to the recognition that aging is not inevitable, but malleable through the environment. Copyright © 2015 Elsevier Inc. All rights reserved.

  12. The reaction force: Three key points along an intrinsic reaction ...

    Indian Academy of Sciences (India)

    Peter Politzer1 Alejandro Toro-Labbé2 Soledad Gutiérrez-Oliva2 Bárbara herrera2 Pablo Jaque2 Monica C Concha1 Jane S Murray1. Department of Chemistry, University of New Orleans, New Orleans, LA 70148 USA; Laboratorio de Química Teórica Computacional (QTC), Departamento de Química Física, Facultad de ...

  13. Ultrafast carrier dynamics in band edge and broad deep defect emission ZnSe nanowires

    Science.gov (United States)

    Othonos, Andreas; Lioudakis, Emmanouil; Philipose, U.; Ruda, Harry E.

    2007-12-01

    Ultrafast carrier dynamics of ZnSe nanowires grown under different growth conditions have been studied. Transient absorption measurements reveal the dependence of the competing effects of state filling and photoinduced absorption on the probed energy states. The relaxation of the photogenerated carriers occupying defect states in the stoichiometric and Se-rich samples are single exponentials with time constants of 3-4ps. State filling is the main contribution for probe energies below 1.85eV in the Zn-rich grown sample. This ultrafast carrier dynamics study provides an important insight into the role that intrinsic point defects play in the observed photoluminescence from ZnSe nanowires.

  14. Single ventricle cardiac defect

    International Nuclear Information System (INIS)

    Eren, B.; Turkmen, N.; Fedakar, R.; Cetin, V.

    2010-01-01

    Single ventricle heart is defined as a rare cardiac abnormality with a single ventricle chamber involving diverse functional and physiological defects. Our case is of a ten month-old baby boy who died shortly after admission to the hospital due to vomiting and diarrhoea. Autopsy findings revealed cyanosis of finger nails and ears. Internal examination revealed; large heart, weighing 60 grams, single ventricle, without a septum and upper membranous part. Single ventricle is a rare pathology, hence, this paper aims to discuss this case from a medico-legal point of view. (author)

  15. 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.

  16. Dual approaches for defects condensation

    Energy Technology Data Exchange (ETDEWEB)

    Rougemont, Romulo; Grigorio, Leonardo de Souza; Wotzasek, Clovis [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil); Guimaraes, Marcelo Santos [Universidade do Estado do Rio de Janeiro (UERJ), RJ (Brazil)

    2009-07-01

    Full text. Due to the fact that the QCD running coupling constant becomes larger as we go into the low energy (or large distance) limit of the theory, a perturbative treatment of its infrared (IR) region is impossible. In particular, a formal mathematical demonstration of color confinement and a complete physical understanding of the exact mechanism that confines quarks and gluons are two missing points in our current knowledge of the IR-QCD. It was known that due to the Meissner effect of expulsion of magnetic fields in a electric condensate that usual superconductors should confine magnetic monopoles. That point led to the conjecture that the QCD vacuum could be a condensate of chromomagnetic monopoles, a dual superconductor (DSC). Such a chromomagnetic condensate should be responsible for the dual Meissner effect which is expected to lead to the confinement of color charges immersed in this medium. In dual superconductor models of color confinement, magnetic monopoles appear as topological defects in points of the space where the abelian projection becomes singular. Also, condensation of other kinds of defects such as vortices in superfluids and line-like defects in solids are responsible for a great variety of phase transitions, which once more proves the relevance of the subject. In the present work we review two methods that allow us to approach the condensation of defects: the Kleinert Mechanism (KM) and the Julia-Toulouse Mechanism (JTM). We show that in the limit where the vortex gauge field goes to zero, which we identify as the signature of the condensation of defects in the dual picture, these are two equivalent dual prescriptions for obtaining an effective theory for a phase where defects are condensed, starting from the fundamental theory defined in the normal phase where defects are diluted. (author)

  17. Benign gastric filling defect

    International Nuclear Information System (INIS)

    Oh, K. K.; Lee, Y. H.; Cho, O. K.; Park, C. Y.

    1979-01-01

    The gastric lesion is a common source of complaints to Orientals, however, evaluation of gastric symptoms and laboratory examination offer little specific aid in the diagnosis of gastric diseases. Thus roentgenography of gastrointestinal tract is one of the most reliable method for detail diagnosis. On double contract study of stomach, gastric filling defect is mostly caused by malignant gastric cancer, however, other benign lesions can cause similar pictures which can be successfully treated by surgery. 66 cases of benign causes of gastric filling defect were analyzed at this point of view, which was verified pathologically by endoscope or surgery during recent 7 years in Yensei University College of Medicine, Severance Hospital. The characteristic radiological picture of each disease was discussed for precise radiologic diagnosis. 1. Of total 66 cases, there were 52 cases of benign gastric tumor 10 cases of gastric varices, 5 cases of gastric bezoar, 5 cases of corrosive gastritis, 3 cases of granulomatous disease and one case of gastric hematoma. 2. The most frequent causes of benign tumors were adenomatous polyp (35/42) and the next was leiomyoma (4/42). Others were one of case of carcinoid, neurofibroma and cyst. 3. Characteristic of benign adenomatous polyp were relatively small in size, smooth surface and were observed that large size, benign polyp was frequently type IV lesion with a stalk. 4. Submucosal tumors such as leiomyoma needed differential diagnosis with polypoid malignant cancer. However, the characteristic points of differentiation was well circumscribed smooth margined filling defect without definite mucosal destruction on surface. 5. Gastric varices showed multiple lobulated filling defected especially on gastric fundus that changed its size and shape by respiration and posture of patients. Same varices lesions on esophagus and history of liver disease were helpful for easier diagnosis. 6. Gastric bezoar showed well defined movable mass

  18. Benign gastric filling defect

    Energy Technology Data Exchange (ETDEWEB)

    Oh, K. K.; Lee, Y. H.; Cho, O. K.; Park, C. Y. [Yonsei University College of Medicine, Seoul (Korea, Republic of)

    1979-06-15

    The gastric lesion is a common source of complaints to Orientals, however, evaluation of gastric symptoms and laboratory examination offer little specific aid in the diagnosis of gastric diseases. Thus roentgenography of gastrointestinal tract is one of the most reliable method for detail diagnosis. On double contract study of stomach, gastric filling defect is mostly caused by malignant gastric cancer, however, other benign lesions can cause similar pictures which can be successfully treated by surgery. 66 cases of benign causes of gastric filling defect were analyzed at this point of view, which was verified pathologically by endoscope or surgery during recent 7 years in Yensei University College of Medicine, Severance Hospital. The characteristic radiological picture of each disease was discussed for precise radiologic diagnosis. 1. Of total 66 cases, there were 52 cases of benign gastric tumor 10 cases of gastric varices, 5 cases of gastric bezoar, 5 cases of corrosive gastritis, 3 cases of granulomatous disease and one case of gastric hematoma. 2. The most frequent causes of benign tumors were adenomatous polyp (35/42) and the next was leiomyoma (4/42). Others were one of case of carcinoid, neurofibroma and cyst. 3. Characteristic of benign adenomatous polyp were relatively small in size, smooth surface and were observed that large size, benign polyp was frequently type IV lesion with a stalk. 4. Submucosal tumors such as leiomyoma needed differential diagnosis with polypoid malignant cancer. However, the characteristic points of differentiation was well circumscribed smooth margined filling defect without definite mucosal destruction on surface. 5. Gastric varices showed multiple lobulated filling defected especially on gastric fundus that changed its size and shape by respiration and posture of patients. Same varices lesions on esophagus and history of liver disease were helpful for easier diagnosis. 6. Gastric bezoar showed well defined movable mass

  19. Benign gastric filling defect

    Energy Technology Data Exchange (ETDEWEB)

    Oh, K K; Lee, Y H; Cho, O K; Park, C Y [Yonsei University College of Medicine, Seoul (Korea, Republic of)

    1979-06-15

    The gastric lesion is a common source of complaints to Orientals, however, evaluation of gastric symptoms and laboratory examination offer little specific aid in the diagnosis of gastric diseases. Thus roentgenography of gastrointestinal tract is one of the most reliable method for detail diagnosis. On double contract study of stomach, gastric filling defect is mostly caused by malignant gastric cancer, however, other benign lesions can cause similar pictures which can be successfully treated by surgery. 66 cases of benign causes of gastric filling defect were analyzed at this point of view, which was verified pathologically by endoscope or surgery during recent 7 years in Yensei University College of Medicine, Severance Hospital. The characteristic radiological picture of each disease was discussed for precise radiologic diagnosis. 1. Of total 66 cases, there were 52 cases of benign gastric tumor 10 cases of gastric varices, 5 cases of gastric bezoar, 5 cases of corrosive gastritis, 3 cases of granulomatous disease and one case of gastric hematoma. 2. The most frequent causes of benign tumors were adenomatous polyp (35/42) and the next was leiomyoma (4/42). Others were one of case of carcinoid, neurofibroma and cyst. 3. Characteristic of benign adenomatous polyp were relatively small in size, smooth surface and were observed that large size, benign polyp was frequently type IV lesion with a stalk. 4. Submucosal tumors such as leiomyoma needed differential diagnosis with polypoid malignant cancer. However, the characteristic points of differentiation was well circumscribed smooth margined filling defect without definite mucosal destruction on surface. 5. Gastric varices showed multiple lobulated filling defected especially on gastric fundus that changed its size and shape by respiration and posture of patients. Same varices lesions on esophagus and history of liver disease were helpful for easier diagnosis. 6. Gastric bezoar showed well defined movable mass

  20. Intrinsically Passive Handling and Grasping

    NARCIS (Netherlands)

    Stramigioli, Stefano; Scherpen, Jacquelien M.A.; Khodabandehloo, Koorosh

    2000-01-01

    The paper presents a control philosophy called Intrinsically Passive Control, which has the feature to properly behave during interaction with any passive objects. The controlled robot will never become unstable due to the physical structure of the controller.

  1. Facts about Birth Defects

    Science.gov (United States)

    ... label> Information For… Media Policy Makers Facts about Birth Defects Language: English (US) Español (Spanish) Recommend on ... having a baby born without a birth defect. Birth Defects Are Common Every 4 ½ minutes, a ...

  2. Neural Tube Defects

    Science.gov (United States)

    Neural tube defects are birth defects of the brain, spine, or spinal cord. They happen in the ... that she is pregnant. The two most common neural tube defects are spina bifida and anencephaly. In ...

  3. Symplectic Structure of Intrinsic Time Gravity

    Directory of Open Access Journals (Sweden)

    Eyo Eyo Ita

    2016-08-01

    Full Text Available The Poisson structure of intrinsic time gravity is analysed. With the starting point comprising a unimodular three-metric with traceless momentum, a trace-induced anomaly results upon quantization. This leads to a revision of the choice of momentum variable to the (mixed index traceless momentric. This latter choice unitarily implements the fundamental commutation relations, which now take on the form of an affine algebra with SU(3 Lie algebra amongst the momentric variables. The resulting relations unitarily implement tracelessness upon quantization. The associated Poisson brackets and Hamiltonian dynamics are studied.

  4. Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure

    Science.gov (United States)

    Lyu, Dandan; Li, Shaofan

    2017-10-01

    Crystal defects have microstructure, and this microstructure should be related to the microstructure of the original crystal. Hence each type of crystals may have similar defects due to the same failure mechanism originated from the same microstructure, if they are under the same loading conditions. In this work, we propose a multiscale crystal defect dynamics (MCDD) model that models defects by considering its intrinsic microstructure derived from the microstructure or material genome of the original perfect crystal. The main novelties of present work are: (1) the discrete exterior calculus and algebraic topology theory are used to construct a scale-up (coarse-grained) dual lattice model for crystal defects, which may represent all possible defect modes inside a crystal; (2) a higher order Cauchy-Born rule (up to the fourth order) is adopted to construct atomistic-informed constitutive relations for various defect process zones, and (3) an hierarchical strain gradient theory based finite element formulation is developed to support an hierarchical multiscale cohesive (process) zone model for various defects in a unified formulation. The efficiency of MCDD computational algorithm allows us to simulate dynamic defect evolution at large scale while taking into account atomistic interaction. The MCDD model has been validated by comparing of the results of MCDD simulations with that of molecular dynamics (MD) in the cases of nanoindentation and uniaxial tension. Numerical simulations have shown that MCDD model can predict dislocation nucleation induced instability and inelastic deformation, and thus it may provide an alternative solution to study crystal plasticity.

  5. Defects in conformal field theory

    International Nuclear Information System (INIS)

    Billò, Marco; Gonçalves, Vasco; Lauria, Edoardo; Meineri, Marco

    2016-01-01

    We discuss consequences of the breaking of conformal symmetry by a flat or spherical extended operator. We adapt the embedding formalism to the study of correlation functions of symmetric traceless tensors in the presence of the defect. Two-point functions of a bulk and a defect primary are fixed by conformal invariance up to a set of OPE coefficients, and we identify the allowed tensor structures. A correlator of two bulk primaries depends on two cross-ratios, and we study its conformal block decomposition in the case of external scalars. The Casimir equation in the defect channel reduces to a hypergeometric equation, while the bulk channel blocks are recursively determined in the light-cone limit. In the special case of a defect of codimension two, we map the Casimir equation in the bulk channel to the one of a four-point function without defect. Finally, we analyze the contact terms of the stress-tensor with the extended operator, and we deduce constraints on the CFT data. In two dimensions, we relate the displacement operator, which appears among the contact terms, to the reflection coefficient of a conformal interface, and we find unitarity bounds for the latter.

  6. Defects in conformal field theory

    Energy Technology Data Exchange (ETDEWEB)

    Billò, Marco [Dipartimento di Fisica, Università di Torino, and Istituto Nazionale di Fisica Nucleare - sezione di Torino,Via P. Giuria 1 I-10125 Torino (Italy); Gonçalves, Vasco [Centro de Física do Porto,Departamento de Física e Astronomia Faculdade de Ciências da Universidade do Porto, Rua do Campo Alegre 687, 4169-007 Porto (Portugal); ICTP South American Institute for Fundamental Research Instituto de Física Teórica,UNESP - University Estadual Paulista,Rua Dr. Bento T. Ferraz 271, 01140-070, São Paulo, SP (Brazil); Lauria, Edoardo [Institute for Theoretical Physics, KU Leuven, Celestijnenlaan 200D, B-3001 Leuven (Belgium); Meineri, Marco [Perimeter Institute for Theoretical Physics,Waterloo, Ontario, N2L 2Y5 (Canada); Scuola Normale Superiore, and Istituto Nazionale di Fisica Nucleare - sezione di Pisa,Piazza dei Cavalieri 7 I-56126 Pisa (Italy)

    2016-04-15

    We discuss consequences of the breaking of conformal symmetry by a flat or spherical extended operator. We adapt the embedding formalism to the study of correlation functions of symmetric traceless tensors in the presence of the defect. Two-point functions of a bulk and a defect primary are fixed by conformal invariance up to a set of OPE coefficients, and we identify the allowed tensor structures. A correlator of two bulk primaries depends on two cross-ratios, and we study its conformal block decomposition in the case of external scalars. The Casimir equation in the defect channel reduces to a hypergeometric equation, while the bulk channel blocks are recursively determined in the light-cone limit. In the special case of a defect of codimension two, we map the Casimir equation in the bulk channel to the one of a four-point function without defect. Finally, we analyze the contact terms of the stress-tensor with the extended operator, and we deduce constraints on the CFT data. In two dimensions, we relate the displacement operator, which appears among the contact terms, to the reflection coefficient of a conformal interface, and we find unitarity bounds for the latter.

  7. Topological defects from the multiverse

    Science.gov (United States)

    Zhang, Jun; Blanco-Pillado, Jose J.; Garriga, Jaume; Vilenkin, Alexander

    2015-05-01

    Many theories of the early universe predict the existence of a multiverse where bubbles continuously nucleate giving rise to observers in their interior. In this paper, we point out that topological defects of several dimensionalities will also be produced in de Sitter like regions of the multiverse. In particular, defects could be spontaneously nucleated in our parent vacuum. We study the evolution of these defects as they collide with and propagate inside of our bubble. We estimate the present distribution of defects in the observable part of the universe. The expected number of such nearby defects turns out to be quite small, even for the highest nucleation rate. We also study collisions of strings and domain walls with our bubble in our past light cone. We obtain simulated full-sky maps of the loci of such collisions, and find their angular size distribution. Similarly to what happens in the case of bubble collisions, the prospect of detecting any collisions of our bubble with ambient defects is greatly enhanced in the case where the cosmological constant of our parent vacuum is much higher than the vacuum energy density during inflation in our bubble.

  8. Topological defects from the multiverse

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Jun [Institute of Cosmology, Department of Physics and Astronomy, Tufts University, Medford, MA 02155 (United States); Blanco-Pillado, Jose J. [Department of Theoretical Physics, University of the Basque Country UPV/EHU, 48080 Bilbao (Spain); IKERBASQUE, Basque Foundation for Science, 48013, Bilbao (Spain); Garriga, Jaume [Departament de Fisica Fonamental i Institut de Ciencies del Cosmos, Universitat de Barcelona, Marti i Franques, 1, 08028, Barcelona (Spain); Vilenkin, Alexander [Institute of Cosmology, Department of Physics and Astronomy, Tufts University, Medford, MA 02155 (United States)

    2015-05-28

    Many theories of the early universe predict the existence of a multiverse where bubbles continuously nucleate giving rise to observers in their interior. In this paper, we point out that topological defects of several dimensionalities will also be produced in de Sitter like regions of the multiverse. In particular, defects could be spontaneously nucleated in our parent vacuum. We study the evolution of these defects as they collide with and propagate inside of our bubble. We estimate the present distribution of defects in the observable part of the universe. The expected number of such nearby defects turns out to be quite small, even for the highest nucleation rate. We also study collisions of strings and domain walls with our bubble in our past light cone. We obtain simulated full-sky maps of the loci of such collisions, and find their angular size distribution. Similarly to what happens in the case of bubble collisions, the prospect of detecting any collisions of our bubble with ambient defects is greatly enhanced in the case where the cosmological constant of our parent vacuum is much higher than the vacuum energy density during inflation in our bubble.

  9. Topological defects from the multiverse

    International Nuclear Information System (INIS)

    Zhang, Jun; Vilenkin, Alexander; Blanco-Pillado, Jose J.; Garriga, Jaume

    2015-01-01

    Many theories of the early universe predict the existence of a multiverse where bubbles continuously nucleate giving rise to observers in their interior. In this paper, we point out that topological defects of several dimensionalities will also be produced in de Sitter like regions of the multiverse. In particular, defects could be spontaneously nucleated in our parent vacuum. We study the evolution of these defects as they collide with and propagate inside of our bubble. We estimate the present distribution of defects in the observable part of the universe. The expected number of such nearby defects turns out to be quite small, even for the highest nucleation rate. We also study collisions of strings and domain walls with our bubble in our past light cone. We obtain simulated full-sky maps of the loci of such collisions, and find their angular size distribution. Similarly to what happens in the case of bubble collisions, the prospect of detecting any collisions of our bubble with ambient defects is greatly enhanced in the case where the cosmological constant of our parent vacuum is much higher than the vacuum energy density during inflation in our bubble

  10. Determination of defect content and defect profile in semiconductor heterostructures

    International Nuclear Information System (INIS)

    Zubiaga, A; Garcia, J A; Plazaola, F; Zuniga-Perez, J; Munoz-Sanjose, V

    2011-01-01

    In this article we present an overview of the technique to obtain the defects depth profile and width of a deposited layer and multilayer based on positron annihilation spectroscopy. In particular we apply the method to ZnO and ZnO/ZnCdO layers deposited on sapphire substrates. After introducing some terminology we first calculate the trend that the W/S parameters of the Doppler broadening measurements must follow, both in a qualitative and quantitative way. From this point we extend the results to calculate the width and defect profiles in deposited layer samples.

  11. Determination of defect content and defect profile in semiconductor heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Zubiaga, A [Laboratory of Physics, HUT, PO Box 1100, 02015 TKK, Espoo (Finland); Garcia, J A; Plazaola, F [Zientzia eta Teknologia Fakultatea, Euskal Herriko Unbertsitatea, P. K. 644, 48080, Bilbao (Spain); Zuniga-Perez, J; Munoz-Sanjose, V, E-mail: fernando.plazaola@ehu.es [Universitat de Valencia, Departamento de Fisica Aplicada i Electromagnetisme, Dr. Moliner 50, 46100 Burjassot, Valencia (Spain)

    2011-01-10

    In this article we present an overview of the technique to obtain the defects depth profile and width of a deposited layer and multilayer based on positron annihilation spectroscopy. In particular we apply the method to ZnO and ZnO/ZnCdO layers deposited on sapphire substrates. After introducing some terminology we first calculate the trend that the W/S parameters of the Doppler broadening measurements must follow, both in a qualitative and quantitative way. From this point we extend the results to calculate the width and defect profiles in deposited layer samples.

  12. Properties of point defects either native or induced by irradiation in the 3C and 6H polytypes of silicon carbide determined by positron annihilation and EPR; Proprietes des defauts ponctuels natifs et induits par irradiation dans les polytypes 3C et 6H du carbure de silicium determinees par annihilation de positons et RPE

    Energy Technology Data Exchange (ETDEWEB)

    Kerbiriou, X

    2006-02-15

    Potential applications of silicon carbide (SiC) in micro-electronics have justified many studies on point defects, which play an important role in the electrical compensation. Moreover, this material has many assets to take part in the fissile materials confining in the gas cooled reactors of the future (4. generation). In this thesis, we have used Electronic Paramagnetic Resonance and Positron Annihilation Spectroscopy to study the properties of point defects (nature, size, charge state, migration and agglomeration during annealing), either native or induced by irradiation with various particles (H{sup +}, e{sup -}, carbon ions), in the 3C and 6H polytypes of SiC. The positron annihilation study of native defects in 6H-SiC has shown the presence of a strong concentration of non-vacancy traps of acceptor type, which are not present in the 3C-SiC crystals. The nature of the defects detected after irradiation with low energy electrons (190 keV) depends on the polytype. Indeed, while silicon Frenkel pairs and carbon mono-vacancies are detected in the 6H crystals, only carbon mono-vacancies are detected in the 3C crystals. We propose that these differences concerning the populations of detected point defects result from different values of the silicon displacement threshold energy for the two polytypes (approximately 20 eV for 6H and 25 V for 3C). In addition, the irradiations with 12 MeV protons and 132 MeV carbon ions have created silicon mono-vacancies as well as VSi-VC di-vacancies. Neither the particle (protons or ions carbon), nor the polytype (3C or 6H) influence the nature of the generated defects. Finally the study of the annealing of 6H-SiC monocrystals irradiated with 12 MeV protons have revealed several successive processes. The most original result is the agglomeration of the silicon mono-vacancies with the VSi-VC di-vacancies which leads to the formation of VSi-VC-VSi tri-vacancies. (author)

  13. Defect physics vis-à-vis electrochemical performance in layered mixed-metal oxide cathode materials

    Science.gov (United States)

    Hoang, Khang; Johannes, Michelle

    Layered mixed-metal oxides with different compositions of (Ni,Co,Mn) [NCM] or (Ni,Co,Al) [NCA] have been used in commercial lithium-ion batteries. Yet their defect physics and chemistry is still not well understood, despite having important implications for the electrochemical performance. In this presentation, we report a hybrid density functional study of intrinsic point defects in the compositions LiNi1/3Co1/3Mn1/3O2 (NCM1/3) and LiNi1/3Co1/3Al1/3O2 (NCA1/3) which can also be regarded as model compounds for NCM and NCA. We will discuss defect landscapes in NCM1/3 and NCA1/3 under relevant synthesis conditions with a focus on the formation of metal antisite defects and its implications on the electrochemical properties and ultimately the design of NCM and NCA cathode materials.

  14. Defect-impurity interactions in ion-implanted metals

    International Nuclear Information System (INIS)

    Turos, A.

    1986-01-01

    An overview of defect-impurity interactions in metals is presented. When point defects become mobile they migrate towards the sinks and on the way can be captured by impurity atoms forming stable associations so-called complexes. In some metallic systems complexes can also be formed athermally during ion implantation by trapping point defects already in the collision cascade. An association of a point defect with an impurity atom leads to its displacement from the lattice site. The structure and stability of complexes are strongly temperature dependent. With increasing temperature they dissociate or grow by multiple defect trapping. The appearance of freely migrating point defects at elevated temperatures, due to ion bombardment or thermal annealing, causes via coupling with defect fluxes, important impurity redistribution. Because of the sensitivity of many metal-in-metal implanted systems to radiation damage the understanding of this processes is essential for a proper interpretation of the lattice occupancy measurements and the optimization of implantation conditions. (author)

  15. Theory of Defects in Semiconductors

    CERN Document Server

    Drabold, David A

    2007-01-01

    Semiconductor science and technology is the art of defect engineering. The theoretical modeling of defects has improved dramatically over the past decade. These tools are now applied to a wide range of materials issues: quantum dots, buckyballs, spintronics, interfaces, amorphous systems, and many others. This volume presents a coherent and detailed description of the field, and brings together leaders in theoretical research. Today's state-of-the-art, as well as tomorrow’s tools, are discussed: the supercell-pseudopotential method, the GW formalism,Quantum Monte Carlo, learn-on-the-fly molecular dynamics, finite-temperature treatments, etc. A wealth of applications are included, from point defects to wafer bonding or the propagation of dislocation.

  16. Magnetoencephalography signals are influenced by skull defects.

    Science.gov (United States)

    Lau, S; Flemming, L; Haueisen, J

    2014-08-01

    Magnetoencephalography (MEG) signals had previously been hypothesized to have negligible sensitivity to skull defects. The objective is to experimentally investigate the influence of conducting skull defects on MEG and EEG signals. A miniaturized electric dipole was implanted in vivo into rabbit brains. Simultaneous recording using 64-channel EEG and 16-channel MEG was conducted, first above the intact skull and then above a skull defect. Skull defects were filled with agar gels, which had been formulated to have tissue-like homogeneous conductivities. The dipole was moved beneath the skull defects, and measurements were taken at regularly spaced points. The EEG signal amplitude increased 2-10 times, whereas the MEG signal amplitude reduced by as much as 20%. The EEG signal amplitude deviated more when the source was under the edge of the defect, whereas the MEG signal amplitude deviated more when the source was central under the defect. The change in MEG field-map topography (relative difference measure, RDM(∗)=0.15) was geometrically related to the skull defect edge. MEG and EEG signals can be substantially affected by skull defects. MEG source modeling requires realistic volume conductor head models that incorporate skull defects. Copyright © 2013 International Federation of Clinical Neurophysiology. Published by Elsevier Ireland Ltd. All rights reserved.

  17. Correlation between defect and magnetism of low energy Ar+9 implanted and un-implanted Zn0.95Mn0.05O thin films suitable for electronic application

    International Nuclear Information System (INIS)

    Neogi, S.K.; Midya, N.; Pramanik, P.; Banerjee, A.; Bhattacharyya, A.; Taki, G.S.; Krishna, J.B.M.; Bandyopadhyay, S.

    2016-01-01

    The structural, morphological, optical and magnetic properties of Ar +9 implanted 5 at% Mn doped ZnO films have been investigated to detect the correlation between ferromagnetism (FM) and defect. Sol–gel derived films were implanted with fluences 0 (un-implanted), 5×10 14 (low), 10 15 (intermediate) and 10 16 (high) ions/cm 2 . Rutherford back scattering (RBS), X-ray diffraction (XRD), atomic force microscope (AFM) and magnetic force microscope (MFM), UV–visible, photoluminescence and X-ray absorption spectroscopy (XAS) and superconducting quantum interference device vibrating sample magnetometer (SQUID VSM) were employed for investigation. XRD indicated single phase nature of the films. Absence of impurity phase has been confirmed from several other measurements also. Ion implantation induces a large concentration of point defects into the films as identified from optical study. All films exhibit intrinsic FM at room temperature (RT). The magnetization attains the maximum for the film implanted with fluence 10 16 ions/cm 2 with saturation magnetization (M S ) value 0.69 emu/gm at RT. Magnetic properties of the films were interpreted using bound magnetic polaron (BMP). BMP generated from the intrinsic exchange interaction of Mn 2+ ions and V Zn related defects actually controls the FM. The practical utility of these films in transparent spin electronic device has also been exhibited. - Highlights: • Synthesis of transparent 5 at% Mn doped ZnO films was done by sol-gel technique. • Defect induced intrinsic ferromagnetism was observed for Ar 9+ ion implanted films. • The maximum magnetization was attained for highest dose of Ar 9+ implantation. • Zn vacancy may favors intrinsic ferromagnetic ordering. • Intrinsic ferromagnetism was interpreted in terms of bound magnetic polaron model.

  18. Correlation between defect and magnetism of low energy Ar{sup +9} implanted and un-implanted Zn{sub 0.95}Mn{sub 0.05}O thin films suitable for electronic application

    Energy Technology Data Exchange (ETDEWEB)

    Neogi, S.K.; Midya, N. [Department of Physics, University of Calcutta, 92 APC Road, Kolkata 700009 (India); Pramanik, P. [Institute of RadioPhysics and Electronics, University of Calcutta, 92 A.P.C. Road, Kolkata 700009 (India); CRNN, University of Calcutta, JB Block, Sector III, Salt Lake, Kolkata 700098 (India); Banerjee, A. [Department of Physics, University of Calcutta, 92 APC Road, Kolkata 700009 (India); CRNN, University of Calcutta, JB Block, Sector III, Salt Lake, Kolkata 700098 (India); Bhattacharyya, A. [Institute of RadioPhysics and Electronics, University of Calcutta, 92 A.P.C. Road, Kolkata 700009 (India); Taki, G.S. [Variable Energy Cyclotron Centre, 1/AF, Salt Lake, Kolkata 700064 (India); Krishna, J.B.M. [UGC DAE CSR, Kolkata Centre, LB 8, Sector III, Salt Lake, Kolkata 700098 (India); Bandyopadhyay, S., E-mail: sbaphy@caluniv.ac.in [Department of Physics, University of Calcutta, 92 APC Road, Kolkata 700009 (India); CRNN, University of Calcutta, JB Block, Sector III, Salt Lake, Kolkata 700098 (India)

    2016-06-15

    The structural, morphological, optical and magnetic properties of Ar{sup +9} implanted 5 at% Mn doped ZnO films have been investigated to detect the correlation between ferromagnetism (FM) and defect. Sol–gel derived films were implanted with fluences 0 (un-implanted), 5×10{sup 14} (low), 10{sup 15} (intermediate) and 10{sup 16} (high) ions/cm{sup 2}. Rutherford back scattering (RBS), X-ray diffraction (XRD), atomic force microscope (AFM) and magnetic force microscope (MFM), UV–visible, photoluminescence and X-ray absorption spectroscopy (XAS) and superconducting quantum interference device vibrating sample magnetometer (SQUID VSM) were employed for investigation. XRD indicated single phase nature of the films. Absence of impurity phase has been confirmed from several other measurements also. Ion implantation induces a large concentration of point defects into the films as identified from optical study. All films exhibit intrinsic FM at room temperature (RT). The magnetization attains the maximum for the film implanted with fluence 10{sup 16} ions/cm{sup 2} with saturation magnetization (M{sub S}) value 0.69 emu/gm at RT. Magnetic properties of the films were interpreted using bound magnetic polaron (BMP). BMP generated from the intrinsic exchange interaction of Mn{sup 2+} ions and V{sub Zn} related defects actually controls the FM. The practical utility of these films in transparent spin electronic device has also been exhibited. - Highlights: • Synthesis of transparent 5 at% Mn doped ZnO films was done by sol-gel technique. • Defect induced intrinsic ferromagnetism was observed for Ar{sup 9+} ion implanted films. • The maximum magnetization was attained for highest dose of Ar{sup 9+} implantation. • Zn vacancy may favors intrinsic ferromagnetic ordering. • Intrinsic ferromagnetism was interpreted in terms of bound magnetic polaron model.

  19. Intrinsic conduction through topological surface states of insulating Bi{sub 2}Te{sub 3} epitaxial thin films

    Energy Technology Data Exchange (ETDEWEB)

    Hoefer, Katharina; Becker, Christoph; Rata, Diana; Thalmeier, Peter; Tjeng, Liu Hao [Max Planck Institute for Chemical Physics of Solids, Dresden (Germany); Swanson, Jesse [Max Planck Institute for Chemical Physics of Solids, Dresden (Germany); University of British Columbia, Vancouver (Canada)

    2015-07-01

    Topological insulators represent a new state of matter that open up new opportunities to create unique quantum particles. Many exciting experiments have been proposed by theory, yet, the main obstacle for their execution is material quality and cleanliness of the experimental conditions. The presence of tiny amounts of defects in the bulk or contaminants at the surface already mask these phenomena. We present the preparation, structural and spectroscopic characterisation of MBE-grown Bi{sub 2}Te{sub 3} thin films that are insulating in the bulk. Moreover, temperature dependent four-point-probe resistivity measurements of the Dirac states on surfaces that are intrinsically clean were conducted. The total amount of surface charge carries is in the order of 10{sup 12} cm{sup -2} and mobilities up to 4600 cm{sup 2}/Vs are observed. Importantly, these results are achieved by carrying out the preparation and characterisation all in-situ under ultra-high-vacuum conditions.

  20. Fibrous metaphyseal defects

    International Nuclear Information System (INIS)

    Hajek, P.C.; Ritschi, P.; Kramer, J.; Imhof, H.; Karnel, F.

    1988-01-01

    Eighty-two patients (107 fibrous metaphyseal defects [FMDs]) were investigated with standard radiography and MR imaging (N = 15). Twenty-two of these were followed up sequentially up to 10 years (mean, 7.3 years). Histologic studies proved that FMDs originate at the site of insertion of a tendon in the perichondrium of the epiphyseal cartilage. After normal bone growth is regained, all FMDs were found to move diaphysically, following a straight line parallel to the long axis of the FMDs. This line pointed to the insertion of the tendon originally involved, a fact that was proved with MR imaging. Four characteristic stages were found to define a typical radiomorphologic course of an FMD

  1. Extrinsic and intrinsic blood supply to the optic chiasm.

    Science.gov (United States)

    Salaud, Céline; Ploteau, Stéphane; Blery, Pauline; Pilet, Paul; Armstrong, Olivier; Hamel, Antoine

    2018-04-01

    Although there have been many studies of the arterial cerebral blood supply, only seven have described the optic chiasm (OC) blood supply and their results are contradictory. The aim of this study was to analyze the extrinsic and intrinsic OC blood supply on cadaveric specimens using dissections and microcomputer tomography (Micro-CT). Thirteen human specimens were dissected and the internal or common carotid arteries were injected with red latex, China Ink with gelatin or barium sulfate. Three Micro-CTs were obtained to reveal the intrinsic blood supply to the OC. The superior hypophyseal arteries (SupHypA) (13/13) and posterior communicating artery (PCoA) (12/13) supplied the pial network on the inferior side of the OC. The first segment of the anterior cerebral artery (ACA) (10/10), SupHypA (7/10), the anterior communicating artery (ACoA) (9/10), and PComA (1/10) supplied the pial network of its superior side. The intrinsic OC blood supply was divided into three networks (two lateral and one central). Capillaries entering the OC originated principally from the inferior pial network. The lateral network capillaries had the same orientation as the visual lateral pathways, but the central network was not correlated with the nasal fibers crossing into the OC. There was no anastomosis in the pial or intrinsic networks. Only SupHypA, PCoA, ACoA, and ACA were involved in the OC blood supply. Because there was no extrinsic or intrinsic anastomosis, all arteries should be preserved. Tumor compression of the inferior intrinsic arterial network could contribute to visual defects. Clin. Anat. 31:432-440, 2018. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  2. Intrinsic Motivation in Physical Education

    Science.gov (United States)

    Davies, Benjamin; Nambiar, Nathan; Hemphill, Caroline; Devietti, Elizabeth; Massengale, Alexandra; McCredie, Patrick

    2015-01-01

    This article describes ways in which educators can use Harter's perceived competence motivation theory, the achievement goal theory, and self-determination theory to develop students' intrinsic motivation to maintain physical fitness, as demonstrated by the Sound Body Sound Mind curriculum and proven effective by the 2013 University of…

  3. Acoustic resonance spectroscopy intrinsic seals

    International Nuclear Information System (INIS)

    Olinger, C.T.; Burr, T.; Vnuk, D.R.

    1994-01-01

    We have begun to quantify the ability of acoustic resonance spectroscopy (ARS) to detect the removal and replacement of the lid of a simulated special nuclear materials drum. Conceptually, the acoustic spectrum of a container establishcs a baseline fingerprint, which we refer to as an intrinsic seal, for the container. Simply removing and replacing the lid changes some of the resonant frequencies because it is impossible to exactly duplicate all of the stress patterns between the lid and container. Preliminary qualitative results suggested that the ARS intrinsic seal could discriminate between cases where a lid has or has not been removed. The present work is directed at quantifying the utility of the ARS intrinsic seal technique, including the technique's sensitivity to ''nuisance'' effects, such as temperature swings, movement of the container, and placement of the transducers. These early quantitative tests support the potential of the ARS intrinsic seal application, but also reveal a possible sensitivity to nuisance effects that could limit environments or conditions under which the technique is effective

  4. 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)

  5. The intrinsic gettering in neutron irradiation Czochralski-silicon

    CERN Document Server

    Li Yang Xian; Niu Ping Juan; Liu Cai Chi; Xu Yue Sheng; Yang Deren; Que Duan Lin

    2002-01-01

    The intrinsic gettering in neutron irradiated Czochralski-silicon is studied. The result shows that a denuded zone at the surface of the neutron irradiated Czochralski-silicon wafer may be formed through one-step short-time annealing. The width of the denuded zone is dependent on the annealing temperature and the dose of neutron irradiation, while it is irrelated to the annealing time in case the denuded zone is formed. The authors conclude that the interaction between the defects induced by neutron irradiation and the oxygen in the silicon accelerates the oxygen precipitation in the bulk, and becomes the dominating factor of the quick formation of intrinsic gettering. It makes the effect of thermal history as the secondary factor

  6. Nanocarbon: Defect Architectures and Properties

    Science.gov (United States)

    Vuong, Amanda

    The allotropes of carbon make its solid phases amongst the most diverse of any element. It can occur naturally as graphite and diamond, which have very different properties that make them suitable for a wide range of technological and commercial purposes. Recent developments in synthetic carbon include Highly Oriented Pyrolytic Graphite (HOPG) and nano-carbons, such as fullerenes, nanotubes and graphene. The main industrial application of bulk graphite is as an electrode material in steel production, but in purified nuclear graphite form, it is also used as a moderator in Advanced Gas-cooled Reactors across the United Kingdom. Both graphene and graphite are damaged over time when subjected to bombardment by electrons, neutrons or ions, and these have a wide range of effects on their physical and electrical properties, depending on the radiation flux and temperature. This research focuses on intrinsic defects in graphene and dimensional change in nuclear graphite. The method used here is computational chemistry, which complements physical experiments. Techniques used comprise of density functional theory (DFT) and molecular dynamics (MD), which are discussed in chapter 2 and chapter 3, respectively. The succeeding chapters describe the results of simulations performed to model defects in graphene and graphite. Chapter 4 presents the results of ab initio DFT calculations performed to investigate vacancy complexes that are formed in AA stacked bilayer graphene. In AB stacking, carbon atoms surrounding the lattice vacancies can form interlayer structures with sp2 bonding that are lower in energy compared to in-plane reconstructions. From the investigation of AA stacking, sp2 interlayer bonding of adjacent multivacancy defects in registry creates a type of stable sp2 bonded wormhole between the layers. Also, a new class of mezzanine structure characterised by sp3 interlayer bonding, resembling a prismatic vacancy loop has also been identified. The mezzanine, which is a

  7. Dipolar and quadrupolar defects in a transport line

    International Nuclear Information System (INIS)

    Leleux, G.; Nghiem, P.

    1991-01-01

    The defects on a transport line of linear accelerator are studied. A transport line where the elements are influenced by the design or position defects is analyzed. Only dipolar and quadrupolar defects are considered, and the coupling betwen transversal motions are excluded. The data from the literature and those calculated by transfer matrices are compared. The defects on a line are considered from an analytical point of view. Closed optical structures are also studied [fr

  8. Intrinsic nonadiabatic topological torque in magnetic skyrmions and vortices

    KAUST Repository

    Akosa, Collins Ashu; Ndiaye, Papa Birame; Manchon, Aurelien

    2017-01-01

    We propose that topological spin currents flowing in topologically nontrivial magnetic textures, such as magnetic skyrmions and vortices, produce an intrinsic nonadiabatic torque of the form Tt∼[(∂xm×∂ym)·m]∂ym. We show that this torque, which is absent in one-dimensional domain walls and/or nontopological textures, is responsible for the enhanced nonadiabaticity parameter observed in magnetic vortices compared to one-dimensional textures. The impact of this torque on the motion of magnetic skyrmions is expected to be crucial, especially to determine their robustness against defects and pinning centers.

  9. Intrinsic nonadiabatic topological torque in magnetic skyrmions and vortices

    KAUST Repository

    Akosa, Collins Ashu

    2017-03-01

    We propose that topological spin currents flowing in topologically nontrivial magnetic textures, such as magnetic skyrmions and vortices, produce an intrinsic nonadiabatic torque of the form Tt∼[(∂xm×∂ym)·m]∂ym. We show that this torque, which is absent in one-dimensional domain walls and/or nontopological textures, is responsible for the enhanced nonadiabaticity parameter observed in magnetic vortices compared to one-dimensional textures. The impact of this torque on the motion of magnetic skyrmions is expected to be crucial, especially to determine their robustness against defects and pinning centers.

  10. Craniotomy Frontal Bone Defect

    African Journals Online (AJOL)

    2018-03-01

    Mar 1, 2018 ... Defect reconstruction and fixation of the graft: The defect of ... where all loose fragments of fractured frontal bone was removed via the ... Mandible. • Ilium. • Allograft ... pediatric patients owing to skull growth. Thus, autologous ...

  11. Congenital platelet function defects

    Science.gov (United States)

    ... pool disorder; Glanzmann's thrombasthenia; Bernard-Soulier syndrome; Platelet function defects - congenital ... Congenital platelet function defects are bleeding disorders that cause reduced platelet function. Most of the time, people with these disorders have ...

  12. Iron and intrinsic deep level states in Ga2O3

    Science.gov (United States)

    Ingebrigtsen, M. E.; Varley, J. B.; Kuznetsov, A. Yu.; Svensson, B. G.; Alfieri, G.; Mihaila, A.; Badstübner, U.; Vines, L.

    2018-01-01

    Using a combination of deep level transient spectroscopy, secondary ion mass spectrometry, proton irradiation, and hybrid functional calculations, we identify two similar deep levels that are associated with Fe impurities and intrinsic defects in bulk crystals and molecular beam epitaxy and hydride vapor phase epitaxi-grown epilayers of β-Ga2O3. First, our results indicate that FeGa, and not an intrinsic defect, acts as the deep acceptor responsible for the often dominating E2 level at ˜0.78 eV below the conduction band minimum. Second, by provoking additional intrinsic defect generation via proton irradiation, we identified the emergence of a new level, labeled as E2*, having the ionization energy very close to that of E2, but exhibiting an order of magnitude larger capture cross section. Importantly, the properties of E2* are found to be consistent with its intrinsic origin. As such, contradictory opinions of a long standing literature debate on either extrinsic or intrinsic origin of the deep acceptor in question converge accounting for possible contributions from E2 and E2* in different experimental conditions.

  13. Defect of the Eyelids.

    Science.gov (United States)

    Lu, Guanning Nina; Pelton, Ron W; Humphrey, Clinton D; Kriet, John David

    2017-08-01

    Eyelid defects disrupt the complex natural form and function of the eyelids and present a surgical challenge. Detailed knowledge of eyelid anatomy is essential in evaluating a defect and composing a reconstructive plan. Numerous reconstructive techniques have been described, including primary closure, grafting, and a variety of local flaps. This article describes an updated reconstructive ladder for eyelid defects that can be used in various permutations to solve most eyelid defects. Copyright © 2017 Elsevier Inc. All rights reserved.

  14. Fibrous metaphyseal defects

    International Nuclear Information System (INIS)

    Ritschl, P.; Hajek, P.C.; Pechmann, U.

    1989-01-01

    Sixteen patients with fibrous metaphyseal defects were examined with both plain radiography and magnetic resonance (MR) imaging. Depending on the age of the fibrous metaphyseal defects, characteristic radiomorphologic changes were found which correlated well with MR images. Following intravenous Gadolinium-DTPA injection, fibrous metaphyseal defects invariably exhibited a hyperintense border and signal enhancement. (orig./GDG)

  15. Birth Defects (For Parents)

    Science.gov (United States)

    ... Staying Safe Videos for Educators Search English Español Birth Defects KidsHealth / For Parents / Birth Defects What's in ... Prevented? Print en español Anomalías congénitas What Are Birth Defects? While still in the womb, some babies ...

  16. Intrinsic and extrinsic spin Hall effects of Dirac electrons

    International Nuclear Information System (INIS)

    Fukazawa, Takaaki; Kohno, Hiroshi; Fujimoto, Junji

    2017-01-01

    We investigate the spin Hall effect (SHE) of electrons described by the Dirac equation, which is used as an effective model near the L-points in bismuth. By considering short-range nonmagnetic impurities, we calculate the extrinsic as well as intrinsic contributions on an equal footing. The vertex corrections are taken into account within the ladder type and the so-called skew-scattering type. The intrinsic SHE which we obtain is consistent with that of Fuseya et al. It is found that the extrinsic contribution dominates the intrinsic one when the system is metallic. The extrinsic SHE due to the skew scattering is proportional to Δ/n i u, where 2Δ is the band gap, n i is the impurity concentration, and u is the strength of the impurity potential. (author)

  17. Distinct molecular signatures of mild extrinsic and intrinsic atopic dermatitis.

    Science.gov (United States)

    Martel, Britta C; Litman, Thomas; Hald, Andreas; Norsgaard, Hanne; Lovato, Paola; Dyring-Andersen, Beatrice; Skov, Lone; Thestrup-Pedersen, Kristian; Skov, Søren; Skak, Kresten; Poulsen, Lars K

    2016-06-01

    Atopic dermatitis (AD) is a common inflammatory skin disease with underlying defects in epidermal function and immune responses. In this study, we used microarray analysis to investigate differences in gene expression in lesional skin from patients with mild extrinsic or intrinsic AD compared to skin from healthy controls and from lesional psoriasis skin. The primary aim was to identify differentially expressed genes involved in skin barrier formation and inflammation, and to compare our results with those reported for patients with moderate and severe AD. In contrast to severe AD, expression of the majority of genes associated with skin barrier formation was unchanged or upregulated in patients with mild AD compared to normal healthy skin. Among these, no significant differences in the expression of filaggrin (FLG) and loricrin at both mRNA and protein level were found in lesional skin from patients with mild AD, despite the presence of heterozygous FLG mutations in the majority of patients with mild extrinsic AD. Several inflammation-associated genes such as S100A9, MMP12, CXCL10 and CCL18 were highly expressed in lesional skin from patients with mild psoriasis and were also increased in patients with mild extrinsic and intrinsic AD similar to previous reports for severe AD. Interestingly, expression of genes involved in inflammatory responses in intrinsic AD resembled that of psoriasis more than that of extrinsic AD. Overall, differences in expression of inflammation-associated genes found among patients with mild intrinsic and extrinsic AD correlated with previous findings for patients with severe intrinsic and extrinsic AD. © 2016 John Wiley & Sons A/S. Published by John Wiley & Sons Ltd.

  18. Inflaton fluctuations in the presence of cosmological defects

    Science.gov (United States)

    Cho, Hing-Tong; Ng, Kin-Wang; Wang, I.-Chin

    2014-11-01

    We study quantum fluctuations of a free massless scalar field during inflation in the presence of a point, line, or plane defect such as a black hole, cosmic string, or domain wall, using a perturbative expansion in powers of small defect parameters. We provide results for the scalar two-point correlation functions that show explicitly a small violation of translational invariance during inflation.

  19. Dirichlet topological defects

    International Nuclear Information System (INIS)

    Carroll, S.M.; Trodden, M.

    1998-01-01

    We propose a class of field theories featuring solitonic solutions in which topological defects can end when they intersect other defects of equal or higher dimensionality. Such configurations may be termed open-quotes Dirichlet topological defects,close quotes in analogy with the D-branes of string theory. Our discussion focuses on defects in scalar field theories with either gauge or global symmetries, in 3+1 dimensions; the types of defects considered include walls ending on walls, strings on walls, and strings on strings. copyright 1998 The American Physical Society

  20. Synthetic Defects for Vibrothermography

    Science.gov (United States)

    Renshaw, Jeremy; Holland, Stephen D.; Thompson, R. Bruce; Eisenmann, David J.

    2010-02-01

    Synthetic defects are an important tool used for characterizing the performance of nondestructive evaluation techniques. Viscous material-filled synthetic defects were developed for use in vibrothermography (also known as sonic IR) as a tool to improve inspection accuracy and reliability. This paper describes how the heat-generation response of these VMF synthetic defects is similar to the response of real defects. It also shows how VMF defects can be applied to improve inspection accuracy for complex industrial parts and presents a study of their application in an aircraft engine stator vane.

  1. 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

  2. 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)

  3. Structural vs. intrinsic carriers: contrasting effects of cation chemistry and disorder on ionic conductivity in pyrochlores

    International Nuclear Information System (INIS)

    Perriot, Romain; Uberuaga, Blas P.

    2015-01-01

    We use molecular dynamics simulations to investigate the role of cation disorder on oxygen diffusion in Gd 2 Zr 2 O 7 (GZO) and Gd 2 Ti 2 O 7 (GTO) pyrochlores, a class of complex oxides which contain a structural vacancy relative to the basic fluorite structure. The introduction of disorder has distinct effects depending on the chemistry of the material, increasing the mobility of structural carriers by up to four orders of magnitude in GZO. In contrast, in GTO, there is no mobility at zero or low disorder on the ns timescale, but higher disorder liberates the otherwise immobile carriers, allowing diffusion with rates comparable to GZO for the fully disordered material. Here, we show that the cation disorder enhances the diffusivity by both increasing the concentration of mobile structural carriers and their individual mobility. The disorder also influences the diffusion in materials containing intrinsic carriers, such as additional vacancies VO or oxygen interstitials OI. And while in ordered GZO and GTO the contribution of the intrinsic carriers dominates the overall diffusion of oxygen, OI in GZO contributes along with structural carriers, and the total diffusion rate can be calculated by assuming simple additive contributions from the two sources. Although the disorder in the materials with intrinsic defects usually enhances the diffusivity as in the defect-free case, in low concentrations, cation antisites AB or BA, where A = Gd and B = Zr or Ti, can act as traps for fast intrinsic defects. The trapping results in a lowering of the diffusivity, and causes a non-monotonic behavior of the diffusivity with disorder. Conversely, in the case of slow intrinsic defects, the main effect of the disorder is to liberate the structural carriers, resulting in an increase of the diffusivity regardless of the defect trapping.

  4. On holographic defect entropy

    International Nuclear Information System (INIS)

    Estes, John; Jensen, Kristan; O’Bannon, Andy; Tsatis, Efstratios; Wrase, Timm

    2014-01-01

    We study a number of (3+1)- and (2+1)-dimensional defect and boundary conformal field theories holographically dual to supergravity theories. In all cases the defects or boundaries are planar, and the defects are codimension-one. Using holography, we compute the entanglement entropy of a (hemi-)spherical region centered on the defect (boundary). We define defect and boundary entropies from the entanglement entropy by an appropriate background subtraction. For some (3+1)-dimensional theories we find evidence that the defect/boundary entropy changes monotonically under certain renormalization group flows triggered by operators localized at the defect or boundary. This provides evidence that the g-theorem of (1+1)-dimensional field theories generalizes to higher dimensions

  5. Intrinsic periodic and aperiodic stochastic resonance in an electrochemical cell

    Science.gov (United States)

    Tiwari, Ishant; Phogat, Richa; Parmananda, P.; Ocampo-Espindola, J. L.; Rivera, M.

    2016-08-01

    In this paper we show the interaction of a composite of a periodic or aperiodic signal and intrinsic electrochemical noise with the nonlinear dynamics of an electrochemical cell configured to study the corrosion of iron in an acidic media. The anodic voltage setpoint (V0) in the cell is chosen such that the anodic current (I ) exhibits excitable fixed point behavior in the absence of noise. The subthreshold periodic (aperiodic) signal consists of a train of rectangular pulses with a fixed amplitude and width, separated by regular (irregular) time intervals. The irregular time intervals chosen are of deterministic and stochastic origins. The amplitude of the intrinsic internal noise, regulated by the concentration of chloride ions, is then monotonically increased, and the provoked dynamics are analyzed. The signal to noise ratio and the cross-correlation coefficient versus the chloride ions' concentration curves have a unimodal shape indicating the emergence of an intrinsic periodic or aperiodic stochastic resonance. The abscissa for the maxima of these unimodal curves correspond to the optimum value of intrinsic noise where maximum regularity of the invoked dynamics is observed. In the particular case of the intrinsic periodic stochastic resonance, the scanning electron microscope images for the electrode metal surfaces are shown for certain values of chloride ions' concentrations. These images, qualitatively, corroborate the emergence of order as a result of the interaction between the nonlinear dynamics and the composite signal.

  6. On the intrinsic gettering in Cu-contaminated Cz-Si

    International Nuclear Information System (INIS)

    Schmalz, K.; Kirscht, F.G.; Babanskaja, I.; Kittler, M.; Richter, H.; Seifert, W.

    1985-01-01

    NAA, TEM, DLTS, and EBIC investigations of Cu-contaminated Cz-Si with an intrinsic-gettering procedure realized by a multistep heat treatment demonstrate the efficiency of intrinsic gettering concerning redistribution to volume defects for Cu-contamination up to 10 16 cm -3 . The Cu-precipitation at the surface can still be suppressed for such contamination due to volume defects. However, in this case the concentration of contamination induced deep level centers at the surface is independent of the volume defect density. Only for Cu-contamination of about 10 15 cm -3 the gettering effect is strong enough to prevent the introduction of contamination induced deep levels at the surface. (author)

  7. Study of irradiation induced defects in silicon

    International Nuclear Information System (INIS)

    Pal, Gayatri; Sebastian, K.C.; Somayajulu, D.R.S.; Chintalapudi, S.N.

    2000-01-01

    Pure high resistivity (6000 ohm-cm) silicon wafers were recoil implanted with 1.8 MeV 111 In ions. As-irradiated wafers showed a 13 MHz quadrupole interaction frequency, which was not observed earlier. The annealing behaviour of these defects in the implanted wafers was studied between room temperature and 1073 K. At different annealing temperatures two more interaction frequencies corresponding to defect complexes D2 and D3 are observed. Even though the experimental conditions were different, these are identical to the earlier reported ones. Based on an empirical point charge model calculation, an attempt is made to identify the configuration of these defect complexes. (author)

  8. Genital and Urinary Tract Defects

    Science.gov (United States)

    ... conditions > Genital and urinary tract defects Genital and urinary tract defects E-mail to a friend Please fill ... and extra fluids. What problems can genital and urinary tract defects cause? Genital and urinary tract defects affect ...

  9. The electrical properties of indium oxide thin films. In-situ Hall effect measurements to investigate the influence of point defects and grain boundaries; Die elektrischen Eigenschaften von Indiumoxid-Duennschichten. In-situ Hall-Effekt-Messungen zur Aufklaerung des Einflusses von Punktdefekten und Korngrenzen

    Energy Technology Data Exchange (ETDEWEB)

    Frischbier, Mareike

    2015-08-15

    Despite the wide application of indium oxide as transparent conducting material, basic mechanisms of its high conductivity are not understood yet. However, indium is scarce and the development of alternative materials for indium oxide is necessary. This requires a detailed understanding of the conductivity mechanisms. The electrical conductivity of undoped and doped indium oxide is given by defects. Thus, the influence of point defects and grain boundaries in sputtered indium oxide thin films is investigated here. This dissertation contributes to a more profound understanding of the conductivity mechanisms of indium oxide: grain boundary scattering is identified as the most important limiting scattering mechanism and the influence of doping elements on this property is shown. Dominant point defects in oxide materials are commonly investigated in literature by conductivity relaxation measurements depending on oxygen partial pressure. Usually, carrier mobility is assumed to be constant when analysing the results. However, this assumption is incorrect and can lead to a misinterpretation of data. Therefore, relaxation measurements are conducted as part of this dissertation to directly measure charge carrier concentration and mobility for the first time. For this purpose, a new experimental setup has been developed which enables measuring the Hall effect in-situ depending on oxygen partial pressure, temperature and total pressure. Relaxation measurements are conducted as part of this dissertation to show that charge carrier mobility is not constant, but strongly depends on carrier concentration. Further measurements verify that the scattering of charge carriers at grain boundaries is one main reason. In addition, the influence of deposition parameters of the sputter deposition process and doping (dopant element and concentration) on carrier concentration and mobility at room temperature is studied. The experimental results show that the doping elements influence both

  10. Defect properties from X-ray scattering experiments

    International Nuclear Information System (INIS)

    Peisl, H.

    1976-01-01

    Lattice distortions due to defects in crystals can be studied most directly by elastic X-ray or neutron scattering experiments. The 'size' of the defects can be determined from the shift of the Bragg reflections. Defect induced diffuse scattering intensity close to and between Bragg reflections gives information on the strength and symmetry of the distortion fields and yields the atomic structure of point defects (interstitials, vacancies, small aggregates). Diffuse scattering is a very sensitive method to decide whether defects are present as isolated point defects or have formed aggregates. X-ray scattering has been used to study defects produced in various ionic crystals by γ- and neutron irradiation. After an introduction to the principles of the method the experimental results will be reviewed and discussed in some detail. (orig.) [de

  11. Nanoscale interfacial defect shedding in a growing nematic droplet.

    Science.gov (United States)

    Gurevich, Sebastian; Provatas, Nikolas; Rey, Alejandro

    2017-08-01

    Interfacial defect shedding is the most recent known mechanism for defect formation in a thermally driven isotropic-to-nematic phase transition. It manifests in nematic-isotropic interfaces going through an anchoring switch. Numerical computations in planar geometry established that a growing nematic droplet can undergo interfacial defect shedding, nucleating interfacial defect structures that shed into the bulk as +1/2 point defects. By extending the study of interfacial defect shedding in a growing nematic droplet to larger length and time scales, and to three dimensions, we unveil an oscillatory growth mode involving shape and anchoring transitions that results in a controllable regular distributions of point defects in planar geometry, and complex structures of disclination lines in three dimensions.

  12. Intrinsic stability of technical superconductors

    International Nuclear Information System (INIS)

    Veringa, H.J.

    1981-10-01

    For the operation of technical superconductors under high current density conditions, the superconducting wires composing high current cables should be intrinsically stabilized. In this report the various important stability criteria are derived and investigated on their validity. An experimental set up is made to check the occurrence of magnetic instabilities if the different applicable criteria are violated. It is found that the observed instabilities can be predicted on the basis of the model given in this report. Production of high current cables based upon composites made by the ECN technique seems to be possible. (Auth.)

  13. Nuclear Filtering of Intrinsic Charm

    International Nuclear Information System (INIS)

    Kopeliovich, B. Z.; Potashnikova, I. K.; Schmidt, Ivan

    2010-01-01

    Nuclei are transparent for a heavy intrinsic charm (IC) component of the beam hadrons, what leads to an enhanced nuclear dependence of open charm production at large Feynman x F . Indeed, such an effect is supported by data from the SELEX experiment published recently [1]. Our calculations reproduce well the data, providing strong support for the presence of IC in hadrons in amount less than 1%. Moreover, we performed an analysis of nuclear effects in J/Ψ production and found at large x F a similar, albeit weaker effect, which does not contradict data.

  14. 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.

  15. Intrinsic Osteoinductivity of Porous Titanium Scaffold for Bone Tissue Engineering

    Directory of Open Access Journals (Sweden)

    Maryam Tamaddon

    2017-01-01

    Full Text Available Large bone defects and nonunions are serious complications that are caused by extensive trauma or tumour. As traditional therapies fail to repair these critical-sized defects, tissue engineering scaffolds can be used to regenerate the damaged tissue. Highly porous titanium scaffolds, produced by selective laser sintering with mechanical properties in range of trabecular bone (compressive strength 35 MPa and modulus 73 MPa, can be used in these orthopaedic applications, if a stable mechanical fixation is provided. Hydroxyapatite coatings are generally considered essential and/or beneficial for bone formation; however, debonding of the coatings is one of the main concerns. We hypothesised that the titanium scaffolds have an intrinsic potential to induce bone formation without the need for a hydroxyapatite coating. In this paper, titanium scaffolds coated with hydroxyapatite using electrochemical method were fabricated and osteoinductivity of coated and noncoated scaffolds was compared in vitro. Alizarin Red quantification confirmed osteogenesis independent of coating. Bone formation and ingrowth into the titanium scaffolds were evaluated in sheep stifle joints. The examinations after 3 months revealed 70% bone ingrowth into the scaffold confirming its osteoinductive capacity. It is shown that the developed titanium scaffold has an intrinsic capacity for bone formation and is a suitable scaffold for bone tissue engineering.

  16. Symmetries of collective models in intrinsic frame

    International Nuclear Information System (INIS)

    Gozdz, A.; Pedrak, A.; Szulerecka, A.; Dobrowolski, A.; Dudek, J.

    2013-01-01

    In the paper a very general definition of intrinsic frame, by means of group theoretical methods, is introduced. It allows to analyze nuclear properties which are invariant in respect to the group which defines the intrinsic frame. For example, nuclear shape is a well determined feature in the intrinsic frame defined by the Euclidean group. It is shown that using of intrinsic frame gives an opportunity to consider intrinsic nuclear symmetries which are independent of symmetries observed in the laboratory frame. An importance of the notion of partial symmetries is emphasized. (author)

  17. Intrinsically secure fast reactors with dense cores

    International Nuclear Information System (INIS)

    Slessarev, Igor

    2007-01-01

    Secure safety, resistance to weapons material proliferation and problems of long-lived wastes remain the most important 'painful points' of nuclear power. Many innovative reactor concepts have been developed aimed at a radical enhancement of safety. The promising potential of innovative nuclear reactors allows for shifting accents in current reactor safety 'strategy' to reveal this worth. Such strategy is elaborated focusing on the priority for intrinsically secure safety features as well as on sure protection being provided by the first barrier of defence. Concerning the potential of fast reactors (i.e. sodium cooled, lead-cooled, etc.), there are no doubts that they are able to possess many favourable intrinsically secure safety features and to lay the proper foundation for a new reactor generation. However, some of their neutronic characteristics have to be radically improved. Among intrinsically secure safety properties, the following core parameters are significantly important: reactivity margin values, reactivity feed-back and coolant void effects. Ways of designing intrinsically secure safety features in fast reactors (titled hereafter as Intrinsically Secure Fast Reactors - ISFR) can be found in the frame of current reactor technologies by radical enhancement of core neutron economy and by optimization of core compositions. Simultaneously, respecting resistance to proliferation, by using non-enriched fuel feed as well as a core breeding gain close to zero, are considered as the important features (long-lived waste problems will be considered in a separate paper). This implies using the following reactor design options as well as closed fuel cycles with natural U as the reactor feed: ·Ultra-plate 'dense cores' of the ordinary (monolithic) type with negative total coolant void effects. ·Modular type cores. Multiple dense modules can be embedded in the common reflector for achieving the desired NPP total power. The modules can be used also independently (as

  18. Electron irradiation-induced defects in {beta}-SiC

    Energy Technology Data Exchange (ETDEWEB)

    Oshima, Ryuichiro [Osaka Prefectural Univ., Sakai (Japan). Reseach Inst. for Advanced Science and Technology

    1996-04-01

    To add information of point defects in cubic crystal SiC, polycrystal {beta}-SiC on the market was used as sample and irradiated by neutron and electron. In situ observation of neutron and electron irradiation-induced defects in {beta}-SiC were carried out by ultra high-voltage electronic microscope (UHVEM) and ordinary electronic microscope. The obtained results show that the electron irradiation-induced secondary defects are micro defects less than 20 nm at about 1273K, the density of defects is from 2x10{sup 17} to 1x10{sup 18}/cc, the secondary defects may be hole type at high temperature and the preexistant defects control nuclear formation of irradiation-induced defects, effective sink. (S.Y.)

  19. Defect spectroscopy of single ZnO microwires

    Science.gov (United States)

    Villafuerte, M.; Ferreyra, J. M.; Zapata, C.; Barzola-Quiquia, J.; Iikawa, F.; Esquinazi, P.; Heluani, S. P.; de Lima, M. M.; Cantarero, A.

    2014-04-01

    The point defects of single ZnO microwires grown by carbothermal reduction were studied by microphotoluminescence, photoresistance excitation spectra, and resistance as a function of the temperature. We found the deep level defect density profile along the microwire showing that the concentration of defects decreases from the base to the tip of the microwires and this effect correlates with a band gap narrowing. The results show a characteristic deep defect levels inside the gap at 0.88 eV from the top of the VB. The resistance as a function of the temperature shows defect levels next to the bottom of the CB at 110 meV and a mean defect concentration of 4 × 1018 cm-3. This combination of techniques allows us to study the band gap values and defects states inside the gap in single ZnO microwires and opens the possibility to be used as a defect spectroscopy method.

  20. Intrinsic cylindrical and spherical waves

    International Nuclear Information System (INIS)

    Ludlow, I K

    2008-01-01

    Intrinsic waveforms associated with cylindrical and spherical Bessel functions are obtained by eliminating the factors responsible for the inverse radius and inverse square radius laws of wave power per unit area of wavefront. The resulting expressions are Riccati-Bessel functions for both cases and these can be written in terms of amplitude and phase functions of order v and wave variable z. When z is real, it is shown that a spatial phase angle of the intrinsic wave can be defined and this, together with its amplitude function, is systematically investigated for a range of fixed orders and varying z. The derivatives of Riccati-Bessel functions are also examined. All the component functions exhibit different behaviour in the near field depending on the order being less than, equal to or greater than 1/2. Plots of the phase angle can be used to display the locations of the zeros of the general Riccati-Bessel functions and lead to new relations concerning the ordering of the real zeros of Bessel functions and the occurrence of multiple zeros when the argument of the Bessel function is fixed