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.

Phosphorus doped and defects engineered graphene for improved electrochemical sensing: synergistic effect of dopants and defects

International Nuclear Information System (INIS)

Chu, Ke; Wang, Fan; Tian, Ye; Wei, Zhen

2017-01-01

Heteroatom-doped graphene materials emerged as promising metal-free catalysts have recently attracted a growing interest in electrochemical sensing applications. However, their catalytic activity and sensing performances still need to be further improved. Herein, we reported the development of unique phosphorus (P)-doped and plasma-etched graphene (denoted as PG-E) as an efficient metal-free electrocatalyst for dopamine (DA) sensing. It was demonstrated that introducing both P-dopants and plasma-engineered defects in graphene could synergistically improve the activity toward electrocatalytic oxidation of DA by increasing the accessible active sites and promoting the electron transport capability. The resulting PG-E modified electrode showed exceptional DA sensing performances with low detection limit, high selectivity and good stability. These results suggested that the synergistic effect of dopants and defects might be an important factor for developing the advanced graphene-based metal-free catalysts for electrochemical sensing.

Metastability of the phosphorus antisite defect in low-temperature InP

International Nuclear Information System (INIS)

Mikucki, J.; Baj, M.; Wasik, D.; Walukiewicz, W.; Bi, W. G.; Tu, C. W.

2000-01-01

We report on the transport properties of low-temperature (LT) InP/In x Ga 1-x As/InP heterostructures and LT InP thin films. Hall effect measurements performed at hydrostatic pressure up to 1.5 GPa and temperatures ranging from 4.2 K to 250 K on both types of samples as well as Shubnikov-de Haas experiments made on heterostructures clearly reveal the metastable character of phosphorus antisite defects present in LT InP layers. (c) 2000 The American Physical Society

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.

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

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

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

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.

Positron-electron autocorrelation function study of E-center in phosphorus-doped silicon

International Nuclear Information System (INIS)

Ho, K.F.; Beling, C.D.; Fung, S.; Biasini, M.; Ferro, G.; Gong, M.

2004-01-01

Two dimensional fourier transformed angular correlation of annihilation radiation (2D-FT-ACAR) spectra have been taken for 10 19 cm -3 phosphorus-doped Si in the as grown state and after being subjected to 1.8 MeV e - fluences of 2 x 10 18 cm -2 . In the spectra of the irradiated samples, the zero-crossing points are observed to displace outwards from the bravais lattice positions. It is suggested that this results from positrons annihilating with electrons in localized orbitals at the defect site. An attempt is made to extract just the component of the defect's positron-electron autocorrelation function that relates to the localized defect orbitals. It is argued that such an extracted real-space function may provide a suitable means for obtaining a mapping of localized defect orbitals. (orig.)

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

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.

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

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)

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)

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.

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)

p-type doping by platinum diffusion in low phosphorus doped silicon

Science.gov (United States)

Ventura, L.; Pichaud, B.; Vervisch, W.; Lanois, F.

2003-07-01

In this work we show that the cooling rate following a platinum diffusion strongly influences the electrical conductivity in weakly phosphorus doped silicon. Diffusions were performed at the temperature of 910 °C in the range of 8 32 hours in 0.6, 30, and 60 Ωrm cm phosphorus doped silicon samples. Spreading resistance profile analyses clearly show an n-type to p-type conversion under the surface when samples are cooled slowly. On the other hand, a compensation of the phosphorus donors can only be observed when samples are quenched. One Pt related acceptor deep level at 0.43 eV from the valence band is assumed to be at the origin of the type conversion mechanism. Its concentration increases by lowering the applied cooling rate. A complex formation with fast species such as interstitial Pt atoms or intrinsic point defects is expected. In 0.6 Ωrm cm phosphorus doped silicon, no acceptor deep level in the lower band gap is detected by DLTS measurement. This removes the opportunity of a pairing between phosphorus and platinum and suggests the possibility of a Fermi level controlled complex formation.

Deep level transient spectroscopic investigation of phosphorus-doped silicon by self-assembled molecular monolayers.

Science.gov (United States)

Gao, Xuejiao; Guan, Bin; Mesli, Abdelmadjid; Chen, Kaixiang; Dan, Yaping

2018-01-09

It is known that self-assembled molecular monolayer doping technique has the advantages of forming ultra-shallow junctions and introducing minimal defects in semiconductors. In this paper, we report however the formation of carbon-related defects in the molecular monolayer-doped silicon as detected by deep-level transient spectroscopy and low-temperature Hall measurements. The molecular monolayer doping process is performed by modifying silicon substrate with phosphorus-containing molecules and annealing at high temperature. The subsequent rapid thermal annealing drives phosphorus dopants along with carbon contaminants into the silicon substrate, resulting in a dramatic decrease of sheet resistance for the intrinsic silicon substrate. Low-temperature Hall measurements and secondary ion mass spectrometry indicate that phosphorus is the only electrically active dopant after the molecular monolayer doping. However, during this process, at least 20% of the phosphorus dopants are electrically deactivated. The deep-level transient spectroscopy shows that carbon-related defects are responsible for such deactivation.

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

Effects of phosphorus, silicon and sulphur on microstructural evolution in austenitic stainless steels during electron irradiation

International Nuclear Information System (INIS)

Fukuya, K.; Nakahigashi, S.; Ozaki, S.; Shima, S.

1991-01-01

Fe-18Cr-9Ni-1,5Mn austenitic alloys containing phosphorus, silicon and sulphur were irradiated by 1 MeV electrons at 573-773 K. Phosphorus increased the interstitial loop nucleation and decreased the void swelling by increasing void number density and suppressing void growth. Silicon had a similar effect to phosphorus but its effect was weaker than phosphorus. Sulphur enhanced void swelling through increasing the void density. Nickel enrichment at grain boundaries was suppressed only in the alloy containing phosphorus. These phosphorus effects may be explained by a strong interaction with interstitials resulting in a high density of sinks for point defects. (orig.)

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

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

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)

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

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

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.

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.

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

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→∞.

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.

Evaluating spatial interaction of soil property with non-point source pollution at watershed scale: The phosphorus indicator in Northeast China

Energy Technology Data Exchange (ETDEWEB)

Ouyang, Wei, E-mail: wei@itc.nl; Huang, Haobo; Hao, Fanghua; Shan, Yushu; Guo, Bobo

2012-08-15

To better understand the spatial dynamics of non-point source (NPS) phosphorus loading with soil property at watershed scale, integrated modeling and soil chemistry is crucial to ensure that the indicator is functioning properly and expressing the spatial interaction at two depths. Developments in distributed modeling have greatly enriched the availability of geospatial data analysis and assess the NPS pollution loading response to soil property over larger area. The 1.5 km-grid soil sampling at two depths was analyzed with eight parameters, which provided detailed spatial and vertical soil data under four main types of landuses. The impacts of landuse conversion and agricultural practice on soil property were firstly identified. Except for the slightly bigger total of potassium (TK) and cadmium (Cr), the other six parameters had larger content in 20-40 cm surface than the top 20 cm surface. The Soil and Water Assessment Tool was employed to simulate the loading of NPS phosphorus. Overlaying with the landuse distribution, it was found that the NPS phosphorus mainly comes from the subbasins dominated with upland and paddy rice. The linear correlations of eight soil parameters at two depths with NPS phosphorus loading in the subbasins of upland and paddy rice were compared, respectively. The correlations of available phosphorus (AP), total phosphorus (TP), total nitrogen (TN) and TK varied in two depths, and also can assess the loading. The soil with lower soil organic carbon (SOC) presented a significant higher risk for NPS phosphorus loading, especially in agricultural area. The Principal Component Analysis showed that the TP and zinc (Zn) in top soil and copper (Cu) and Cr in subsurface can work as indicators. The analysis suggested that the application of soil property indicators is useful for assessing NPS phosphorus loss, which is promising for water safety in agricultural area. -- Highlights: Black-Right-Pointing-Pointer Spatial dynamics of NPS phosphorus

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.)

The simulation research of dissolved nitrogen and phosphorus non-point source pollution in Xiao-Jiang watershed of Three Gorges Reservoir area.

Science.gov (United States)

Wu, Lei; Long, Tian-Yu; Li, Chong-Ming

2010-01-01

Xiao-jiang, with a basin area of almost 5,276 km(2) and a length of 182.4 km, is located in the center of the Three Gorges Reservoir Area, and is the largest tributary of the central section in Three Gorges Reservoir Area, farmland accounts for a large proportion of Xiao-jiang watershed, and the hilly cropland of purple soil is much of the farmland of the watershed. After the second phase of water storage in the Three Gorges Reservoir, the majority of sub-rivers in the reservoir area experienced eutrophication phenomenon frequently, and non-point source (NPS) pollution has become an important source of pollution in Xiao-jiang Watershed. Because dissolved nitrogen and phosphorus non-point source pollution are related to surface runoff and interflow, using climatic, topographic and land cover data from the internet and research institutes, the Semi-Distributed Land-use Runoff Process (SLURP) hydrological model was introduced to simulate the complete hydrological cycle of the Xiao-jiang Watershed. Based on the SLURP distributed hydrological model, non-point source pollution annual output load models of land use and rural residents were respectively established. Therefore, using GIS technology, considering the losses of dissolved nitrogen and phosphorus in the course of transport, a dissolved non-point source pollution load dynamic model was established by the organic coupling of the SLURP hydrological model and land-use output model. Through the above dynamic model, the annual dissolved non-point source nitrogen and phosphorus pollution output as well as the load in different types were simulated and quantitatively estimated from 2001 to 2008, furthermore, the loads of Xiao-jiang Watershed were calculated and expressed by temporal and spatial distribution in the Three Gorges Reservoir Area. The simulation results show that: the temporal changes of dissolved nitrogen and phosphorus load in the watershed are close to the inter-annual changes of rainfall runoff, and the

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)

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

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.

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

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.

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.

Interaction between viologen-phosphorus dendrimers and {alpha}-synuclein

Energy Technology Data Exchange (ETDEWEB)

Milowska, Katarzyna, E-mail: milowska@biol.uni.lodz.pl [Department of General Biophysics, Faculty of Biology and Environmental Protection, University of Lodz, Pomorska 141/143, 90-236 Lodz (Poland); Grochowina, Justyna [Department of General Biophysics, Faculty of Biology and Environmental Protection, University of Lodz, Pomorska 141/143, 90-236 Lodz (Poland); Katir, Nadia [Laboratoire de Chimie de Coordination CNRS, 205 route de Narbonne, 31077 Toulouse (France); El Kadib, Abdelkrim [Institute of Nanomaterials and Nanotechnology (INANOTECH)-MAScIR (Moroccan Foundation for Advanced Science, Innovation and Research), ENSET, Avenue de I' Armee Royale, Madinat El Irfane, 10100 Rabat (Morocco); Majoral, Jean-Pierre [Laboratoire de Chimie de Coordination CNRS, 205 route de Narbonne, 31077 Toulouse (France); Bryszewska, Maria; Gabryelak, Teresa [Department of General Biophysics, Faculty of Biology and Environmental Protection, University of Lodz, Pomorska 141/143, 90-236 Lodz (Poland)

2013-02-15

In this study the interaction between viologen-phosphorus dendrimers and {alpha}-synuclein (ASN) was examined. Polycationic viologen-phosphorus dendrimers (two positive charges per viologen unit) are novel compounds with relatively unknown properties. The influence of these viologen dendrimers on ASN was tested using fluorimetric and circular dichroism methods. ASN contains four tyrosine residues; therefore, the influence of dendrimers on protein molecular conformation by measuring the changes in the ASN fluorescence in the presence of dendrimers was evaluated. The interaction of dendrimers with free L-tyrosine was also monitored. Results show that viologen-phosphorus dendrimers interact with ASN; they quenched the fluorescence of ASN as well as free tyrosine by dynamic and static ways. However, the quenching was not accompanied by modifications in the ASN secondary structure. - Highlights: Black-Right-Pointing-Pointer Interaction between viologen-phosphorus dendrimers and {alpha}-synuclein (ASN) was investigated. Black-Right-Pointing-Pointer Viologen-phosphorus dendrimers can quench the fluorescence of tyrosine in ASN. Black-Right-Pointing-Pointer Dendrimers caused red-shift in maximum of fluorescence. Black-Right-Pointing-Pointer Viologen-phosphorus dendrimers did not change the secondary structure of ASN.

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

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.

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.

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

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.

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...

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)

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.

Phosphorus oxide gate dielectric for black phosphorus field effect transistors

Science.gov (United States)

Dickerson, W.; Tayari, V.; Fakih, I.; Korinek, A.; Caporali, M.; Serrano-Ruiz, M.; Peruzzini, M.; Heun, S.; Botton, G. A.; Szkopek, T.

2018-04-01

The environmental stability of the layered semiconductor black phosphorus (bP) remains a challenge. Passivation of the bP surface with phosphorus oxide, POx, grown by a reactive ion etch with oxygen plasma is known to improve photoluminescence efficiency of exfoliated bP flakes. We apply phosphorus oxide passivation in the fabrication of bP field effect transistors using a gate stack consisting of a POx layer grown by reactive ion etching followed by atomic layer deposition of Al2O3. We observe room temperature top-gate mobilities of 115 cm2 V-1 s-1 in ambient conditions, which we attribute to the low defect density of the bP/POx interface.

Does Biochar Addition Inlfuence the Change Points of Soil Phosphorus Leaching?

Institute of Scientific and Technical Information of China (English)

ZHAO Xiao-rong; LI Dan; KONG Juan; LIN Qi-mei

2014-01-01

Phosphorus change point indicating the threshold related to P leaching, largely depends on soil properties. Increasing data have shown that biochar addition can improve soil retention capacity of ions. However, we have known little about weather biochar amendment inlfuence the change point of P leaching. In this study, two soils added with 0, 5, 10, 20, and 50 g biochar kg-1 were incubated at 25°C for 14 d following adjusting the soil moisture to 50%water-holding capacity (WHC). The soils with different available P values were then obtained by adding a series of KH2PO4 solution (ranging from 0 to 600 mg P kg-1 soil), and subjecting to three cycles of drying and rewetting. The results showed that biochar addition signiifcantly lifted the P change points in the tested soils, together with changes in soil pH, organic C, Olen-P and CaCl2-P but little on exchangeable Ca and Mg, oxalate-extractable Fe and Al. The Olsen-P at the change points ranged from 48.65 to 185.07 mg kg-1 in the alluvial soil and 71.25 to 98.65 mg kg-1 in the red soil, corresponding to CaCl2-P of 0.31-6.49 and 0.18-0.45 mg L-1, respectively. The change points of the alluvial soil were readily changed by adding biochar compared with that of the red soil. The enhancement of change points was likely to be explained as the improvement of phosphate retention ability in the biochar-added soils.

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

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...

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.)

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.

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.

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

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

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

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)

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)

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

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.

Gravitational field of massive point particle in general relativity

International Nuclear Information System (INIS)

Fiziev, P.P.

2003-10-01

Using various gauges of the radial coordinate we give a description of the static spherically symmetric space-times with point singularity at the center and vacuum outside the singularity. We show that in general relativity (GR) there exist infinitely many such solutions to the Einstein equations which are physically different and only some of them describe the gravitational field of a single massive point particle. In particular, we show that the widespread Hilbert's form of Schwarzschild solution does not solve the Einstein equations with a massive point particle's stress-energy tensor. Novel normal coordinates for the field and a new physical class of gauges are proposed, in this way achieving a correct description of a point mass source in GR. We also introduce a gravitational mass defect of a point particle and determine the dependence of the solutions on this mass defect. In addition we give invariant characteristics of the physically and geometrically different classes of spherically symmetric static space-times created by one point mass. (author)

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.

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.

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

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.

Photoluminescence study of novel phosphorus-doped ZnO nanotetrapods synthesized by chemical vapour deposition

International Nuclear Information System (INIS)

Yu Dongqi; Hu Lizhong; Qiao Shuangshuang; Zhang Heqiu; Fu Qiang; Chen Xi; Sun Kaitong; Len, Song-En Andy; Len, L K

2009-01-01

Novel phosphorus-doped and undoped single crystal ZnO nanotetrapods were fabricated on sapphire by a simple chemical vapour deposition method, using phosphorus pentoxide (P 2 O 5 ) as the dopant source. The optical properties of the samples were investigated by photoluminescence (PL) spectroscopy. Low-temperature PL measurements of phosphorus-doped and undoped samples were compared, and the results indicated a decrease in deep level defects due to the incorporation of a phosphorus acceptor dopant. The PL spectrum of the phosphorus-doped sample at 10 K exhibited several acceptor-bound exciton related emission peaks. The effect of phosphorus doping on the optical characteristics of the samples was investigated by excitation intensity and temperature dependent PL spectra. The acceptor-binding energies of the phosphorus dopant were estimated to be about 120 meV, in good agreement with the corresponding theoretical and experimental values in phosphorus-doped ZnO films and nanowires.

Impacts of anthropic pressures on soil phosphorus availability, concentration, and phosphorus forms in sediments in a Southern Brazilian watershed

Energy Technology Data Exchange (ETDEWEB)

Pellegrini, Joao Batista Rossetto; Rheinheimer dos Santos, Danilo; Goncalves, Celso Santos; Copetti, Andre Carlos Cruz [Dept. de Solos, Univ. Federal de Santa Maria, Centro de Ciencias Rurais, Santa Maria, RS (Brazil); Bortoluzzi, Edson Campanhola [Faculdade de Agronomia e Medicina Veterinaria da Univ. de Passo Fundo, RS (Brazil); Tessier, Daniel [Inst. National de la Recherche Agronomique, Versailles (France)

2010-04-15

Purpose: The transfer of soil sediments and phosphorus from terrestrial to aquatic systems is a common process in agricultural lands. The aims of this paper are to quantify the soil phosphorus availability and to characterize phosphorus forms in soil sediments as contaminant agents of waters as a function of anthropic pressures. Materials and methods On three subwatersheds with different anthropic pressure, water and sediment samples were collected automatically in upstream and downstream discharge points in six rainfall events during the tobacco growing season. Phosphorus desorption capacity from soil sediments was estimated by successive extractions with anion exchange resins. First-order kinetic models were adjusted to desorption curves for estimating potentially bioavailable particulate phosphorus, desorption rate constant, and bioavailable particulate phosphorus. Results and discussion The amount of bioavailable particulate phosphorus was directly correlated with the iron oxide content. The value of desorption rate constant was directly related with the total organic carbon and inversely with the iron oxide contents. Phosphate ions were released to solution, on average, twice as rapidly from sediments collected in subwatersheds with low anthropic activity than from those ones of highly anthropic subwatersheds. Anthropic pressure on watershed can engender high sediment discharge, but these solid particles seem to present low phosphorus-releasing capacity to water during transport due to the evidenced high affinity between phosphorus and iron oxide from sediments. Conclusions Anthropic pressure was related with sediment concentration and phosphorus release to aquatic systems. While natural vegetation along streams plays a role on soil and water depuration, it is unable to eliminate the phosphorus inputs intrinsic to the agricultural-intensive systems. Recommendations and perspectives The contamination of water in watershed by phosphates is facilitated by the

Assessment of Non-Point Source Total Phosphorus Pollution from Different Land Use and Soil Types in a Mid-High Latitude Region of China

Directory of Open Access Journals (Sweden)

Zhiwei Wang

2016-11-01

Full Text Available The transport characteristics of phosphorus in soil and the assessment of its environmental risk have become hot topics in the environmental and agricultural fields. The Sanjiang Plain is an important grain production base in China, and it is characterised by serious land use change caused by large-scale agricultural exploitation. Agricultural inputs and tillage management have destroyed the soil nutrient balance formed over long-term conditions. There are few studies on non-point source phosphorus pollution in the Sanjiang Plain, which is the largest swampy low plain in a mid-high-latitude region in China. Most studies have focused on the water quality of rivers in marsh areas, or the export mechanism of phosphorus from specific land uses. They were conducted using experimental methods or empirical models, and need further development towards mechanism models and the macro-scale. The question is how to find a way to couple processes in phosphorus cycling and a distributed hydrological model considering local hydrological features. In this study, we report an attempt to use a distributed phosphorus transport model to analyse non-point source total phosphorus pollution from different land uses and soil types on the Sanjiang Plain. The total phosphorus concentration generally shows an annually increasing trend in the study area. The total phosphorus load intensity is heterogeneous in different land use types and different soil types. The average total phosphorus load intensity of different land use types can be ranked in descending order from paddy field, dry land, wetlands, grassland, and forestland. The average total phosphorus load intensity of different soil types can be ranked in descending order: paddy soil, bog soil, planosol, meadow soil, black soil, and dark brown earth. The dry land and paddy fields account for the majority of total phosphorus load in the study area. This is mainly caused by extensive use of phosphate fertilizer on the

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

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

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)

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.

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.

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)

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.

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.

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

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...

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

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.

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

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.

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.

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

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

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

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.

Double crystal X-ray analysis of phosphorus precipitation in supersaturated Si-P solid solutions

International Nuclear Information System (INIS)

Servidori, M.; Zini, Q.; Dal Monte, C.

1983-01-01

The physical nature of the electrically inactive phosphorus in silicon is investigated by double crystal X-ray diffraction measurements. This analysis is performed on laser annealed supersaturated samples, doped by ion implantation up to 5 x 10 21 cm -3 . After isothermal heat treatments, these solid solutions show marked reductions in the electrically active phosphorus concentration. In particular, 850 0 C heatings give rise to a carrier concentration which corresponds to the phosphorus solubility in equilibrium with the inactive dopant. This dopant is characterized by means of lattice strain measurements: they are found consistent with the presence of perfectly coherent cubic SiP precipitates. This result is in agreement with the one obtained in preceeding works by electrical measurements and transmission electron microscopy observations and contradicts the hypothesis that the excess dopant atoms are, at least in part, charged point defects (E-centres). (author)

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.

Adsorption of Phosphorus on Sediments of the Balearic Islands (Spain) Related to Their Composition

Science.gov (United States)

Lopez, P.; Lluch, X.; Vidal, M.; Morguí, J. A.

1996-02-01

The adsorption of phosphorus onto sediment particles has a major role in coastal areas, where continental inputs may increase levels of phosphate in the water mass. This paper reports a study of the adsorption capacity of phosphorus in two coastal areas located in the Balearic Islands: one in Majorca (The Albufera of Alcudia), and the other in Minorca (The Albufera of Es Grau). The range of adsorption capacity was 35-121 μ mol Pg -1in Majorca, and 30-55 μmol Pg -1in Minorca. Considering the slope of the Langmuir equation for low or moderate phosphorus concentrations as a measure of the efficiency of sediments in taking up phosphate, sediments from Minorca were more efficient than those from Majorca (21-36 ml g -1and 14-21 ml g -1, respectively. A horizontal pattern of variation was observed in both areas, with the highest values near the sea and at the points with least marine influence. In Majorca, maximum adsorption capacities ( C max) were positively correlated with concentrations of iron and aluminium, and efficiencies of sorption were related to carbon. In Minorca, C maxand efficiencies were negatively correlated with iron and aluminium, and positively correlated with carbon and calcium.

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.

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...

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

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...

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

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

Observation of defects evolution in electronic materials

Science.gov (United States)

Jang, Jung Hun

Advanced characterization techniques have been used to obtain a better understanding of the microstructure of electronic materials. The structural evolution, especially defects, has been investigated during the film growth and post-growth processes. Obtaining the relation between the defect evolution and growth/post-growth parameters is very important to obtain highly crystalline films. In this work, the growth and post-growth related defects in GaN, ZnO, strained-Si/SiGe films have been studied using several advanced characterization techniques. First of all, the growth of related defects in GaN and p-type ZnO films have been studied. The effect of growth parameters, such as growth temperature, gas flow rate, dopants used during the deposition, on the crystalline quality of the GaN and ZnO layers was investigated by high resolution X-ray diffraction (HRXRD) and transmission electron microscopy (TEM). In GaN films, it was found that the edge and mixed type threading dislocations were the dominant defects so that the only relevant figure of merit (FOM) for the crystalline quality should be the FWHM value of o-RC of the surface perpendicular plane which could be determined by a grazing incidence x-ray diffraction (GIXD) technique as shown in this work. The understanding of the relationship between the defect evolution and growth parameters allowed for the growth of high crystalline GaN films. For ZnO films, it was found that the degree of texture and crystalline quality of P-doped ZnO films decreased with increasing the phosphorus atomic percent. In addition, the result from the x-ray diffraction line profile analysis showed that the 0.5 at % P-doped ZnO film showed much higher microstrain than the 1.0 at % P-doped ZnO film, which indicated that the phosphorus atoms were segregated with increasing P atomic percentage. Finally, post-growth related defects in strained-Si/SiGe films were investigated. Postgrowth processes used in this work included high temperature N2

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

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)

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

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

Phosphorus doping of Si nanocrystals: Interface defects and charge compensation

International Nuclear Information System (INIS)

Stegner, A.R.; Pereira, R.N.; Klein, K.; Wiggers, H.; Brandt, M.S.; Stutzmann, M.

2007-01-01

Using electron paramagnetic resonance (EPR), Fourier-transform infrared absorption (FTIR) and temperature programmed desorption (TPD), we have investigated the doping of silicon nanocrystals (Si-ncs) and the interaction between intrinsic defects and dopants. Si-ncs were produced in a low-pressure microwave plasma reactor using silane as precursor gas. Phosphorus doping was achieved by addition of phosphine to the precursor gas. The low temperature EPR spectra of all P-doped samples display a line at g=1.998, which is the fingerprint of substitutional P in crystalline silicon for [P]>10 18 cm -3 . In addition, the characteristic hyperfine signature of P in Si is also observed for samples with nominal P doping levels below 10 19 cm -3 . Two more features are observed in our EPR spectra: a broad band located at g=2.0056, due to isotropic Si dangling bonds (Si-dbs), and an axially symmetric powder pattern (g perpendicular =2.0087,g parallel =2.0020) arising from Si-dbs at the interface between the crystalline Si core and a native oxide shell. The formation of this oxide layer and the presence of different H-termination configurations are revealed by FTIR spectroscopy. The density of Si-dbs is reduced in P-doped samples, indicating a sizable compensation of the doping by Si-dbs. This compensation effect was verified by H desorption, which enhances the density of Si-dbs, in combination with TPD and FTIR

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

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

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

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.

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).

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)

[Analysis on nitrogen and phosphorus loading of non-point sources in Shiqiao river watershed based on L-THIA model].

Science.gov (United States)

Li, Kai; Zeng, Fan-Tang; Fang, Huai-Yang; Lin, Shu

2013-11-01

Based on the Long-term Hydrological Impact Assessment (L-THIA) model, the effect of land use and rainfall change on nitrogen and phosphorus loading of non-point sources in Shiqiao river watershed was analyzed. The parameters in L-THIA model were revised according to the data recorded in the scene of runoff plots, which were set up in the watershed. The results showed that the distribution of areas with high pollution load was mainly concentrated in agricultural land and urban land. Agricultural land was the biggest contributor to nitrogen and phosphorus load. From 1995 to 2010, the load of major pollutants, namely TN and TP, showed an obviously increasing trend with increase rates of 17.91% and 25.30%, respectively. With the urbanization in the watershed, urban land increased rapidly and its area proportion reached 43.94%. The contribution of urban land to nitrogen and phosphorus load was over 40% in 2010. This was the main reason why pollution load still increased obviously while the agricultural land decreased greatly in the past 15 years. The rainfall occurred in the watershed was mainly concentrated in the flood season, so the nitrogen and phosphorus load of the flood season was far higher than that of the non-flood season and the proportion accounting for the whole year was over 85%. Pearson regression analysis between pollution load and the frequency of different patterns of rainfall demonstrated that rainfall exceeding 20 mm in a day was the main rainfall type causing non-point source pollution.

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

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.

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.

Assessing the Long Term Impact of Phosphorus Fertilization on Phosphorus Loadings Using AnnAGNPS

OpenAIRE

Yuan, Yongping; Bingner, Ronald L.; Locke, Martin A.; Stafford, Jim; Theurer, Fred D.

2011-01-01

High phosphorus (P) loss from agricultural fields has been an environmental concern because of potential water quality problems in streams and lakes. To better understand the process of P loss and evaluate the effects of different phosphorus fertilization rates on phosphorus losses, the USDA Annualized AGricultural Non-Point Source (AnnAGNPS) pollutant loading model was applied to the Ohio Upper Auglaize watershed, located in the southern portion of the Maumee River Basin. In this study, the ...

Radiochemical studies of some preparation methods for phosphorus

International Nuclear Information System (INIS)

Loos-Neskovic, C.; Fedoroff, M.

1983-01-01

Various methods of radiochemical separation were tested for the determination of phosphorus in metals and alloys by neutron activation analysis. Classical methods of separation revealed some defects when they were applied to this problem. Methods using liquid extraction gave low yields and were not reproducible. Methods based on precipitation gave better results, but were not selective enough in most cases. Retention on alumina was not possible without preliminary separations. Authors studied a new radiochemical separation based on the extraction of elemental phosphorus in the gaseous phase after reduction at high temperature with carbon. Measurements with radioactive phosphorus showed that the extraction yield is better than 99%. (author)

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.

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.

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.

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.)

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.

Effects of carbon on phosphorus diffusion in SiGe:C and the implications on phosphorus diffusion mechanisms

International Nuclear Information System (INIS)

Lin, Yiheng; Xia, Guangrui; Yasuda, Hiroshi; Wise, Rick; Schiekofer, Manfred; Benna, Bernhard

2014-01-01

The use of carbon (C) in SiGe base layers is an important approach to control the base layer dopant phosphorus (P) diffusion and thus enhance PNP heterojunction bipolar transistor (HBT) performance. This work quantitatively investigated the carbon impacts on P diffusion in Si 0.82 Ge 0.18 :C and Si:C under rapid thermal anneal conditions. The carbon molar fraction is up to 0.32%. The results showed that the carbon retardation effect on P diffusion is less effective for Si 0.82 Ge 0.18 :C than for Si:C. In Si 0.82 Ge 0.18 :C, there is an optimum carbon content at around 0.05% to 0.1%, beyond which more carbon incorporation does not retard P diffusion any more. This behavior is different from the P diffusion behavior in Si:C and the B in Si:C and low Ge SiGe:C, which can be explained by the decreased interstitial-mediated diffusion fraction f I P, SiGe to 95% as Ge content increases to 18%. Empirical models were established to calculate the time-averaged point defect concentrations and effective diffusivities as a function of carbon and was shown to agree with previous studies on boron, phosphorus, arsenic and antimony diffusion with carbon.

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.

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.

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.

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.

Fibroblast growth factor-23 and phosphorus related factors in young Japanese women: a cross-sectional study.

Science.gov (United States)

Ito, Sanae; Ishida, Hiromi; Uenishi, Kazuhiro

2016-01-01

Phosphorus homeostasis is determined by dietary intake, intestinal absorption, and renal tubular reabsorption of phosphorus. Serum fibroblast growth factor-23 (FGF-23) is considered to be a sensitive early biomarker of disordered phosphorus metabolism in both patients with chronic kidney diseases and healthy subjects. However, the number of studies evaluating serum FGF-23 concentrations in healthy subjects is limited. The objective of this cross-sectional study was to examine the relationship between serum FGF-23 concentrations and phosphorus related factors in 182 young Japanese women (mean age, 19.5±0.4 years). We found that higher serum concentrations of inorganic phosphorus and lower serum concentrations of 1,25-dihydroxy vitamin D as well as lower fat but higher phosphorus and calcium intake were weakly but significantly associated with high serum concentrations of FGF-23, adjusted for postmenarcheal age and body weight. These results suggested that in young Japanese women, serum FGF-23 might be indicative of phosphorus nutrition status. However, it is worthy of note that maturity factors, including postmenarcheal age and physical attributes, such as body weight, might be related to serum FGF-23 concentrations.

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

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.

The role of phosphorus in the irradiation embrittlement of PWR pressure vessel steels

International Nuclear Information System (INIS)

Jones, R.B.; Buswell, J.T.

1987-02-01

An analysis has been performed of the influence of phosphorus on post-irradiation materials properties and microstructures determined on a variety of PWR steels and variants following exposure to MTR or reactor surveillance irradiations to doses not exceeding 7 x 10 19 n.cm -2 (E>1.0MeV) at 250-290 0 C. The irradiation-induced shifts in impact transition temperature, matrix hardening and the relative small angle neutron scattering response were found to rise most rapidly with increasing phosphorus when the copper content of the steel was 0.03 w/o. The sensitivity of the changes in mechanical properties to phosphorus content decreased as the copper content was increased. At copper levels typical of modern PWR steel manufacture (Cu 3 P) produced by the irradiation induced segregation of phosphorus to defect sinks and the depletion of phosphorus in solid solution as detected by high sensitivity electron microscopy and other analytical techniques. At higher levels of copper (approx. 0.3 w/o) the effect of phosphorus on properties was reduced by a factor of three due to the observed incorporation of phosphorus into the small copper precipitates formed during irradiation. Grain boundary embrittlement by phosphorus under irradiation is not thought to be important but further evidence concerning the post-irradiation fracture mode and the development of the deleterious influence of phosphorus with irradiation dose is required for a comprehensive understanding of its action. Some suggestions for future work are made. (author)

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

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.

Assessing the long term impact of phosphorus fertilization on phosphorus loadings using AnnAGNPS.

Science.gov (United States)

Yuan, Yongping; Bingner, Ronald L; Locke, Martin A; Stafford, Jim; Theurer, Fred D

2011-06-01

High phosphorus (P) loss from agricultural fields has been an environmental concern because of potential water quality problems in streams and lakes. To better understand the process of P loss and evaluate the effects of different phosphorus fertilization rates on phosphorus losses, the USDA Annualized AGricultural Non-Point Source (AnnAGNPS) pollutant loading model was applied to the Ohio Upper Auglaize watershed, located in the southern portion of the Maumee River Basin. In this study, the AnnAGNPS model was calibrated using USGS monitored data; and then the effects of different phosphorus fertilization rates on phosphorus loadings were assessed. It was found that P loadings increase as fertilization rate increases, and long term higher P application would lead to much higher P loadings to the watershed outlet. The P loadings to the watershed outlet have a dramatic change after some time with higher P application rate. This dramatic change of P loading to the watershed outlet indicates that a "critical point" may exist in the soil at which soil P loss to water changes dramatically. Simulations with different initial soil P contents showed that the higher the initial soil P content is, the less time it takes to reach the "critical point" where P loadings to the watershed outlet increases dramatically. More research needs to be done to understand the processes involved in the transfer of P between the various stable, active and labile states in the soil to ensure that the model simulations are accurate. This finding may be useful in setting up future P application and management guidelines.

Evaluating spatial interaction of soil property with non‐point source pollution at watershed scale: The phosphorus indicator in Northeast China

International Nuclear Information System (INIS)

Ouyang, Wei; Huang, Haobo; Hao, Fanghua; Shan, Yushu; Guo, Bobo

2012-01-01

To better understand the spatial dynamics of non-point source (NPS) phosphorus loading with soil property at watershed scale, integrated modeling and soil chemistry is crucial to ensure that the indicator is functioning properly and expressing the spatial interaction at two depths. Developments in distributed modeling have greatly enriched the availability of geospatial data analysis and assess the NPS pollution loading response to soil property over larger area. The 1.5 km-grid soil sampling at two depths was analyzed with eight parameters, which provided detailed spatial and vertical soil data under four main types of landuses. The impacts of landuse conversion and agricultural practice on soil property were firstly identified. Except for the slightly bigger total of potassium (TK) and cadmium (Cr), the other six parameters had larger content in 20–40 cm surface than the top 20 cm surface. The Soil and Water Assessment Tool was employed to simulate the loading of NPS phosphorus. Overlaying with the landuse distribution, it was found that the NPS phosphorus mainly comes from the subbasins dominated with upland and paddy rice. The linear correlations of eight soil parameters at two depths with NPS phosphorus loading in the subbasins of upland and paddy rice were compared, respectively. The correlations of available phosphorus (AP), total phosphorus (TP), total nitrogen (TN) and TK varied in two depths, and also can assess the loading. The soil with lower soil organic carbon (SOC) presented a significant higher risk for NPS phosphorus loading, especially in agricultural area. The Principal Component Analysis showed that the TP and zinc (Zn) in top soil and copper (Cu) and Cr in subsurface can work as indicators. The analysis suggested that the application of soil property indicators is useful for assessing NPS phosphorus loss, which is promising for water safety in agricultural area. -- Highlights: ► Spatial dynamics of NPS phosphorus pollution with soil

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

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

Detection of oxygen-related defects in GaAs by exo-electron emission spectroscopy

International Nuclear Information System (INIS)

Hulluvarad, Shiva S.; Naddaf, M.; Bhoraskar, S.V.

2001-01-01

The influence of intentional introduction of oxygen, at the surface of GaAs, on its native surface states was studied. Oxygen was made to interact with the surface of GaAs by three different means: (1) by growing native oxides, (2) exposing to oxygen plasma in an electron cyclotron resonance (ECR) plasma reactor and by (3) high energy oxygen ion irradiation. Thermally stimulated exo-electron emission (TSEE) spectroscopy was used to estimate the relative densities and energies of the surface states induced by the three different modes of introducing oxygen. Out of the two native defect levels found in GaAs by TSEE; at 325 K (0.7 eV below E c ) and at 415 K (0.9 below E c ); the former is seen to get broadened or split into multiple peaks in each of the methods. Multiple peaks in TSEE signify the presence of a closely spaced band of defect levels. Therefore the results exclusively point out that oxygen-related complexes contribute to the formation of a band of defects centered at 325 K in TSEE which is correlated to an energy level 0.7 eV below E c known as the EL2 defect level. The results reported in this paper thus confirm that the TSEE peak at 0.7 eV below E c is related to oxygen induced defects whereas the peak at 0.9 eV is not affected by the presence of oxygen-related species

Detection of oxygen-related defects in GaAs by exo-electron emission spectroscopy

Science.gov (United States)

Hulluvarad, Shiva S.; Naddaf, M.; Bhoraskar, S. V.

2001-10-01

The influence of intentional introduction of oxygen, at the surface of GaAs, on its native surface states was studied. Oxygen was made to interact with the surface of GaAs by three different means: (1) by growing native oxides, (2) exposing to oxygen plasma in an electron cyclotron resonance (ECR) plasma reactor and by (3) high energy oxygen ion irradiation. Thermally stimulated exo-electron emission (TSEE) spectroscopy was used to estimate the relative densities and energies of the surface states induced by the three different modes of introducing oxygen. Out of the two native defect levels found in GaAs by TSEE; at 325 K (0.7 eV below Ec) and at 415 K (0.9 below Ec); the former is seen to get broadened or split into multiple peaks in each of the methods. Multiple peaks in TSEE signify the presence of a closely spaced band of defect levels. Therefore the results exclusively point out that oxygen-related complexes contribute to the formation of a band of defects centered at 325 K in TSEE which is correlated to an energy level 0.7 eV below Ec known as the EL2 defect level. The results reported in this paper thus confirm that the TSEE peak at 0.7 eV below Ec is related to oxygen induced defects whereas the peak at 0.9 eV is not affected by the presence of oxygen-related species.

Detection of oxygen-related defects in GaAs by exo-electron emission spectroscopy

International Nuclear Information System (INIS)

Hulluvarad, Shiva S.; Naddaf, M.; Bhoraskar, S.V.

2004-01-01

The influence of intentional introduction of oxygen, at the surface of GaAs, on its native surface states was studied. Oxygen was made to interact with the surface of GaAs by three different means: (1) by growing native oxides, (2) exposing to oxygen plasma in an electron cyclotron resonance (ECR) plasma reactor and by (3) high energy oxygen ion irradiation. Thermally stimulated exo-electron emission (TSEE) spectroscopy was used to estimate the relative densities and energies of the surface states induced by the three different modes of introducing oxygen. Out of the two native defect levels found in GaAs by TSEE; at 325 K (0.7 eV below E c ) and at 415 K (0.9 below E c ); the former is seen to get broadened or split into multiple peaks in each of the methods. Multiple peaks in TSEE signify the presence of a closely spaced band of defect levels. Therefore the results exclusively point out that oxygen-related complexes contribute to the formation of a band of defects centered at 325 K in TSEE which is correlated to an energy level 0.7 eV below E c known as the EL2 defect level. The results reported in this paper thus confirm that the TSEE peak at 0.7 eV below E c is related to oxygen induced defects whereas the peak at 0.9 eV is not affected by the presence of oxygen-related species. (author)

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.

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

Relative efficiency of different methods of phosphorus (32P) application on fertilizer phosphorus uptake by maize (zea may L.)

International Nuclear Information System (INIS)

Chaudhary, M.L.; Gupta, A.P.

1975-01-01

A green house study was conducted for comparing four methods of phosphorus application (broad cast, below the seed, one side and both sides of the seeds) at the rate of 60 ppm in sierozem soil of H issar (Haryana). Maize crop was planted in 50 cm. bottomless bitumin drums for 70 days i.e. upto tasseling stage. The plant samples were collected at jointing and tasseling stages of plant growth. The results revealed that the highest dry matter yield, total and fertilizer phosphorus uptake was observed when the phosphorus was applied below the seed, followed by both side application of phosphorus. The least yield, total and fertilizer phosphorus uptake were recorded when the phosphorus was broadcast at the time of sowing. (author)

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

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)

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.

Relation of zinc levels and water soluble phosphorus in suphala [fertilizer] on uptake of phosphorus and zinc

International Nuclear Information System (INIS)

Mutatkar, V.K.; Chapke, V.G.

1975-01-01

Under pot culture, four levels of Zn 0, 2, 4 and 6 ppm, were studied in relation to 30, 50 and 100 % water soluble levels of phosphorus in suphala for the dry matter production and uptake of P and Zn by maize on acidic soil of Goa and black cotton soil of Maharashtra. 32 P and 65 Zn tracers were used for this investigation. The results revealed that application of Zn has increased the dry matter and uptake of phosphorus upto 4 ppm of Zn application and it has decreased at 6 ppm Zn level. This inhibition of P uptake was observed at all water soluble levels of P and in both the soils studied. Zn uptake by maize in both the soils under study was increased with increasing level of Zn, irrespective of water soluble level of P in suphala. (author)

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

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

Detection of oxygen-related defects in GaAs by exo-electron emission spectroscopy

Energy Technology Data Exchange (ETDEWEB)

Hulluvarad, Shiva S.; Naddaf, M.; Bhoraskar, S.V. E-mail: svb@physics.unipune.ernet.in

2001-10-01

The influence of intentional introduction of oxygen, at the surface of GaAs, on its native surface states was studied. Oxygen was made to interact with the surface of GaAs by three different means: (1) by growing native oxides, (2) exposing to oxygen plasma in an electron cyclotron resonance (ECR) plasma reactor and by (3) high energy oxygen ion irradiation. Thermally stimulated exo-electron emission (TSEE) spectroscopy was used to estimate the relative densities and energies of the surface states induced by the three different modes of introducing oxygen. Out of the two native defect levels found in GaAs by TSEE; at 325 K (0.7 eV below E{sub c}) and at 415 K (0.9 below E{sub c}); the former is seen to get broadened or split into multiple peaks in each of the methods. Multiple peaks in TSEE signify the presence of a closely spaced band of defect levels. Therefore the results exclusively point out that oxygen-related complexes contribute to the formation of a band of defects centered at 325 K in TSEE which is correlated to an energy level 0.7 eV below E{sub c} known as the EL2 defect level. The results reported in this paper thus confirm that the TSEE peak at 0.7 eV below E{sub c} is related to oxygen induced defects whereas the peak at 0.9 eV is not affected by the presence of oxygen-related species.

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.

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.

Study of phosphorus implanted and annealed silicon by electrical measurements and ion channeling technique

CERN Document Server

Hadjersi, T; Zilabdi, M; Benazzouz, C

2002-01-01

We investigated the effect of annealing temperature on the electrical activation of phosphorus implanted into silicon. The measurements performed using spreading resistance, four-point probe and ion channeling techniques have allowed us to establish the existence of two domains of variation of the electrical activation (350-700 deg. C) and (800-1100 deg. C). The presence of reverse annealing and the annihilation of defects have been put in a prominent position in the first temperature range. It has been shown that in order to achieve a complete electrical activation, the annealing temperature must belong to the second domain (800-1100 deg. C).

Effect of phosphorus stress on Microcystis aeruginosa growth and phosphorus uptake.

Directory of Open Access Journals (Sweden)

Sajeela Ghaffar

Full Text Available This study was designed to advance understanding of phosphorus regulation of Microcystis aeruginosa growth, phosphorus uptake and storage in changing phosphorus (P conditions as would occur in lakes. We hypothesized that Microcystis growth and nutrient uptake would fit classic models by Monod, Droop, and Michaelis-Menten in these changing conditions. Microcystis grown in luxury nutrient concentrations was transferred to treatments with phosphorus concentrations ranging from 0-256 μg P∙L-1 and luxury nitrogen. Dissolved phosphorus concentration, cell phosphorus quota, P uptake rate and cell densities were measured at day 3 and 6. Results showed little relationship to predicted models. Microcystis growth was asymptotically related to P treatment from day 0-3, fitting Monod model well, but negatively related to P treatment and cell quota from day 3-6. From day 0-3, cell quota was negatively related to P treatments at <2 μg∙L-1, but increased slightly at higher P. Cell quota decreased greatly in low P treatments from day 3-6, which may have enabled high growths in low P treatments. P uptake was positively and linearly related to P treatment during both periods. Negative uptake rates and increases in measured culture phosphorus concentrations to 5 μg∙L-1 in the lowest P treatments indicated P leaked from cells into culture medium. This leakage during early stages of the experiment may have been sufficient to stimulate metabolism and use of intracellular P stores in low P treatments for rapid growth. Our study shows P regulation of Microcystis growth can be complex as a result of changing P concentrations, and this complexity may be important for modeling Microcystis for nutrient and ecosystem management.

Study of grown-in and radiation-induced defects in indium phosphide

International Nuclear Information System (INIS)

Shaban, E.H.

1986-01-01

This research is focused on (1) conducting detailed theoretical and experimental study of grown-in and radiation-induced defects in liquid encapsulated Czohralski (LEC) grown, Zn-doped P-type indium phosphide (InP), (2) identifying the physical origin of the defects detected using Deep Level Transient Spectroscopy (DLTS) method, and (3) and developing a second-order model to interpret the presence of nonexponential capacitance transients in DLTS method. Analysis of grown-in and radiation-induced defects in P-type InP is undertaken. The main research results are summarized as follows: (1) DLTS analysis of grown-in defects in liquid LEC-grown, Zn-doped, P-type InP is made in this study. A single-hole trap of E/sub v/ + 0.52 eV is detected with a trap density of 1.8 x 10 15 cm -3 . The physical origin of this hole trap is attributed to a phosphorus vacancy or phosphorus interstitial-related defect. (2) One-MeV electron-irradiated P-type InP introduced two new hole traps, namely E/sub v/ + 0.34 and E/sub v/ + 0.58 eV with introduction rates (dN/sub T/d phi) of 0.4 and 1.2 per electron-cm, respectively. (3) A theoretical model is developed to interpret nonexponential capacitance transients in a deep-level transient spectroscopy method when the capture process competes with the dominant thermal-emission process

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.

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

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

Immobilization of non-point phosphorus using stabilized magnetite nanoparticles with enhanced transportability and reactivity in soils

International Nuclear Information System (INIS)

Pan Gang; Li Lei; Zhao Dongye; Chen Hao

2010-01-01

Laboratory batch and column experiments were conducted to investigate the immobilization of phosphorus (P) in soils using synthetic magnetite nanoparticles stabilized with sodium carboxymethyl cellulose (CMC-NP). Although CMC-stabilized magnetite particles were at the nanoscale, phosphorus removal by the nanoparticles was less than that of microparticles (MP) without the stabilizer due to the reduced P reactivity caused by the coating. The P reactivity of CMC-NP was effectively recovered when cellulase was added to degrade the coating. For subsurface non-point P pollution control for a water pond, it is possible to inject CMC-NP to form an enclosed protection wall in the surrounding soils. Non-stabilized 'nanomagnetite' could not pass through the soil column under gravity because it quickly agglomerated into microparticles. The immobilized P was 30% in the control soil column, 33% when treated by non-stabilized MP, 45% when treated by CMC-NP, and 73% when treated by both CMC-NP and cellulase. - CMC-stabilized magnetite nanoparticles can effectively penetrate soil columns and immobilize phosphate in situ.

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

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.)

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.

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...

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.

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

Relations of serum phosphorus and calcium levels to the incidence of cardiovascular disease in the community.

Science.gov (United States)

Dhingra, Ravi; Sullivan, Lisa M; Fox, Caroline S; Wang, Thomas J; D'Agostino, Ralph B; Gaziano, J Michael; Vasan, Ramachandran S

2007-05-14

Higher levels of serum phosphorus and the calcium-phosphorus product are associated with increased mortality from cardiovascular disease (CVD) in patients with chronic kidney disease (CKD) or prior CVD. However, it is unknown if serum phosphorus levels influence vascular risk in individuals without CKD or CVD. We prospectively evaluated 3368 Framingham Offspring study participants (mean age, 44 years; 51% were women) free of CVD and CKD. We used multivariable Cox models to relate serum phosphorus and calcium levels to CVD incidence. On follow-up (mean duration, 16.1 years), there were 524 incident CVD events (159 in women). In multivariable analyses and adjusting for established risk factors and additionally for glomerular filtration rate and for hemoglobin, serum albumin, proteinuria, and C-reactive protein levels, a higher level of serum phosphorus was associated with an increased CVD risk in a continuous fashion (adjusted hazard ratio per increment of milligrams per deciliter, 1.31; 95% confidence interval, 1.05-1.63; P=.02; P value for trend across quartiles = .004). Individuals in the highest serum phosphorus quartile experienced a multivariable-adjusted 1.55-fold CVD risk (95% confidence interval, 1.16%-2.07%; P=.004) compared with those in the lowest quartile. These findings remained robust in time-dependent models that updated CVD risk factors every 4 years and in analyses restricted to individuals without proteinuria and an estimated glomerular filtration rate greater than 90 mL/min per 1.73 m(2). Serum calcium was not related to CVD risk. Higher serum phosphorus levels are associated with an increased CVD risk in individuals free of CKD and CVD in the community. These observations emphasize the need for additional research to elucidate the potential link between phosphorus homeostasis and vascular risk.

Use of Phosphorus Isotopes for Improving Phosphorus Management in Agricultural Systems

International Nuclear Information System (INIS)

2016-10-01

Phosphorus is an essential element in plant, human and animal nutrition. Soils with low levels of phosphorus are widespread in many regions of the world, and the deficiency limits plant growth and reduces crop production and food quality. This publication provides comprehensive and up to date information on several topics related to phosphorus in soil–plant systems, in agricultural systems and in the environment. It presents the theoretical background as well as practical information on how to use nuclear and radioisotope tracer techniques in both laboratory and greenhouse experiments to assess soil phosphorus forms and plant-available soil phosphorus pools, and to understand the cycling processes in soil–plant systems. The publication focuses on practical applications of radiotracer techniques and can serve as resource material for research projects on improving sustainable phosphorus management in agricultural systems and as practical guidance on the use of phosphate isotopes in soil–plant research

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

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 ...

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.

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

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

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.

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.

Can the watershed non-point phosphorus pollution be interpreted by critical soil properties? A new insight of different soil P states.

Science.gov (United States)

Lin, Chen; Ma, Ronghua; Xiong, Junfeng

2018-07-01

The physicochemical properties of surface soil play a key role in the fate of watershed non-point source pollution. Special emphasis is needed to identify soil properties that are sensitive to both particulate P (PP) pollution and dissolved P (DP) pollution, which is essential for watershed environmental management. The Chaohu Lake basin, a typical eutrophic lake in China, was selected as the study site. The spatial features of the Non-point Source (NPS) PP loads and DP loads were calculated simultaneously based on the integration of sediment delivery distributed model (SEDD) and pollution loads (PLOAD) model. Then several critical physicochemical soil properties, especially various soil P compositions, were innovatively introduced to determine the response of the critical soil properties to NPS P pollution. The findings can be summarized: i) the mean PP load value of the different sub-basins was 5.87 kg, and PP pollution is regarded to be the primary NPS P pollution state, while the DP loads increased rapidly under the rapid urbanization process. ii) iron-bound phosphorus (Fe-P) and aluminum-bound phosphorus (Al-P) are the main components of available P and showed the most sensitive responses to NPS PP pollution, and the correlation coefficients were approximately 0.9. Otherwise, the residual phosphorus (Res-P) was selected as a sensitive soil P state that was significantly negatively correlated with the DP loads. iii) The DP and PP concentrations were represented differently when they were correlated with various soil properties, and the clay proportion was strongly negatively related to the PP loads. Meanwhile, there is a non-linear relationship between the DP loads and the critical soil properties, such as Fe and Total Nitrogen (TN) concentrations. Specifically, a strong inhibitory effect of TN concentration on the DP load was apparent in the Nanfei river (NF) and Paihe (PH) river basins where the R 2 reached 0.67, which contrasts with the relatively poor

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

Spatial and temporal variations in non-point source losses of nitrogen and phosphorus in a small agricultural catchment in the Three Gorges Region.

Science.gov (United States)

Chen, Chenglong; Gao, Ming; Xie, Deti; Ni, Jiupai

2016-04-01

Losses of agricultural pollutants from small catchments are a major issue for water quality in the Three Gorges Region. Solutions are urgently needed. However, before pollutant losses can be controlled, information about spatial and temporal variations in pollutant losses is needed. The study was carried out in the Wangjiagou catchment, a small agricultural catchment in Fuling District, Chongqing, and the data about non-point source losses of nitrogen and phosphorus was collected here. Water samples were collected daily by an automatic water sampler at the outlets of two subcatchments from 2012 to 2014. Also, samples of surface runoff from 28 sampling sites distributed through the subcatchments were collected during 12 rainfall events in 2014. A range of water quality variables were analyzed for all samples and were used to demonstrate the variation in non-point losses of nitrogen and phosphorus over a range of temporal and spatial scales and in different types of rainfall in the catchment. Results showed that there was a significant linear correlation between the mass concentrations of total nitrogen (TN) and nitrate (NO3-N) in surface runoff and that the relationship was maintained with changes in time. Concentrations of TN and NO3-N peaked after fertilizer was applied to crops in spring and autumn; concentrations decreased rapidly after the peak values in spring but declined slowly in autumn. N and P concentrations fluctuated more and showed a greater degree of dispersion during the spring crop cultivation period than those in autumn. Concentrations of TN and NO3-N in surface runoff were significantly and positively correlated with the proportion of the area that was planted with corn and mustard tubers, but were negatively correlated with the proportion of the area taken up with rice and mulberry plantations. The average concentrations of TN and NO3-N in surface runoff reached the highest level from the sampling points at the bottom of the land used for corn

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.

Electrically active sodium-related defect centres in silicon

DEFF Research Database (Denmark)

Dahl, Espen; Madsbøll, J.; Søiland, A.-K.

2013-01-01

Electrically active defect centres related to sodium in silicon have been examined with deep level transient spectroscopy, and their recombination potential analysed with the microwave photoconductive decay technique. In order to investigate the entire silicon band gap for defect centres, both p-...

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

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.

Relation of ductile-to-brittle transition temperature to phosphorus grain boundary segregation for a Ti-stabilized interstitial free steel

International Nuclear Information System (INIS)

Chen, X.-M.; Song, S.-H.; Weng, L.-Q.; Liu, S.-J.; Wang, K.

2011-01-01

Highlights: → The free energy of phosphorus grain boundary segregation in IF steel is ∼44.8 kJ/mol. → A relationship between DBTT and phosphorus segregation is established. → The DBTT increases linearly with increasing phosphorus boundary concentration. → Cold work embrittlement may be severe if the steel is annealed at relatively low temperatures. - Abstract: Equilibrium grain boundary segregation of phosphorus in a Ti-stabilized interstitial free (IF) steel is measured using Auger electron spectroscopy (AES) after the specimens are aged for adequate time at different temperatures between 600 and 850 deg. C. Based on the experimental data of equilibrium grain boundary segregation along with the McLean equilibrium segregation theory, the free energy of segregation of phosphorus is evaluated to be ∼44.8 kJ/mol, being independent of temperature. With the AES results being combined with the ductile-to-brittle transition temperatures (DBTTs) determined by impact tests, a relationship between DBTT and phosphorus boundary concentration is established. Predictions with the relationship indicate that cold work embrittlement may be severe if the steel is annealed at relatively low temperatures after cold rolling.

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...

Parameters of radiation defects in GaP and GaAssub(1-x)Psub(x) with thermostimulated current measurements

International Nuclear Information System (INIS)

Brajlovskij, E.Yu.; Marchuk, N.D.

1980-01-01

Introduction of point defects in gallium phosphide crystals and GaAssub(1-x)Psub(x) solid solutions under the action of 1 MeV electrons is studied by TSC method on Schottky barriers. The TSC spectra processing using the computer is given. In GaP crystals the dominant electron and hole traps are D-centers (Esub(c)-1.24 eV) and M-centers (Esub(v)+1.43 eV). The received level spectrum explains the compensation of conductivity of n- and p-lGaP under irradiation. It is shown that main defects observed in electron irradiated GaP are most likely phosphorus vacancies (D-center)and gallium vacancies (M-center)

SEQUENTIAL ELECTRODIALYTIC EXTRACTION OF PHOSPHORUS COMPOUNDS

DEFF Research Database (Denmark)

2017-01-01

The present invention relates to an apparatus for electrodialytic extraction of phosphorus from a particulate material in suspension and to a method for electrodialytic phosphorus recovery, which uses the apparatus. The method may be applied for wastewater treatment, and/or treatment of particulate...... material rich in phosphorus. The present invention provides an apparatus for electrodialytic extraction of phosphorus from a particulate material comprising acidic and/or alkaline soluble phosphorus compounds, in suspension, comprising: • a first electrodialytic cell comprising a first anolyte compartment...

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.

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

Using Soluble Reactive Phosphorus and Ammonia to Identify Point Source Discharge from Large Livestock Facilities

Science.gov (United States)

Borrello, M. C.; Scribner, M.; Chessin, K.

2013-12-01

A growing body of research draws attention to the negative environmental impacts on surface water from large livestock facilities. These impacts are mostly in the form of excessive nutrient loading resulting in significantly decreased oxygen levels. Over-application of animal waste on fields as well as direct discharge into surface water from facilities themselves has been identified as the main contributor to the development of hypoxic zones in Lake Erie, Chesapeake Bay and the Gulf of Mexico. Some regulators claim enforcement of water quality laws is problematic because of the nature and pervasiveness of non-point source impacts. Any direct discharge by a facility is a violation of permits governed by the Clean Water Act, unless the facility has special dispensation for discharge. Previous research by the principal author and others has shown runoff and underdrain transport are the main mechanisms by which nutrients enter surface water. This study utilized previous work to determine if the effects of non-point source discharge can be distinguished from direct (point-source) discharge using simple nutrient analysis and dissolved oxygen (DO) parameters. Nutrient and DO parameters were measured from three sites: 1. A stream adjacent to a field receiving manure, upstream of a large livestock facility with a history of direct discharge, 2. The same stream downstream of the facility and 3. A stream in an area relatively unimpacted by large-scale agriculture (control site). Results show that calculating a simple Pearson correlation coefficient (r) of soluble reactive phosphorus (SRP) and ammonia over time as well as temperature and DO, distinguishes non-point source from point source discharge into surface water. The r value for SRP and ammonia for the upstream site was 0.01 while the r value for the downstream site was 0.92. The control site had an r value of 0.20. Likewise, r values were calculated on temperature and DO for each site. High negative correlations

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.

Phosphorus determination by various substoichiometric methods

International Nuclear Information System (INIS)

Shigematsu, Toshio; Kudo, Kiyoshi

1981-01-01

Various substoichiometric methods have been classified from a view point of the substoichiometric separation. Based upon the substoichiometric separation, phosphorus was determined substoichiometrically by a direct method, a method of carrier amount variation and a comparison method for the irradiated sample. The direct method was applied to the determination of phosphorus in orchard leaves (SRM-1571). The analytical value was 0.23 +- 0.01%. Phosphorus in orchard leaves and spinach (SRM-1570) was determined by an ordinary method which devided the sample into equal parts in the method of carrier amount variation. Analytical values of orchard leaves and spinach were 0.22 +- 0.02% and 0.56 +- 0.04%, respectively. Moreover, a new modification of the method of carrier amount variation was studied by the use of various standard samples such as red phosphorus, spinach and orchard leaves. These standard samples were also employed for the determination of phosphorus in orchard leaves and 0.21 +- 0.01% was obtained. All these results are in good agreement with the value reported by NBS. The comparison method was applied to the determination of phosphorus in a semiconductor silicon single crystal. As a result of the correction of 32 P activity induced by the secondary nuclear reaction of 30 Si, 7.9 ppb and 3.1 ppb were obtained for the phosphorus concentrations in the single crystal silicon. (author)

Physicochemical properties of mixed phosphorus halides

International Nuclear Information System (INIS)

Sladkov, I.B.; Tugarinova, N.S.

1996-01-01

Certain physicochemical properties (thermodynamic characteristics at boiling point, critical constants, density of liquid on the saturation line) of mixed phosphorus halides (PI 3 , PI 2 F, PIF 2 , PI 2 Cl, PICl 2 , PI 1 Br, PIBr 2 , PIClF, PIBrCl, etc.) are determined by means of approximate methods. Reliability of the results obtained is confirmed by comparison of calculated and experimental data for phosphorus compounds of the same type. 7 refs., 3 figs., 4 tabs

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

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

Simulation on Change Law of Runoff, Sediment and Non-point Source Nitrogen and Phosphorus Discharge under Different Land uses Based on SWAT Model: A Case Study of Er hai Lake Small Watershed

Science.gov (United States)

Tong, Xiao Xia; Lai Cui, Yuan; Chen, Man Yu; Hu, Bo; Xu, Wen Sheng

2018-05-01

The Er yuan watershed of Er hai district is chosen as the research area, the law of runoff and sediment and non-point source nitrogen and phosphorus discharges under different land uses during 2001 to 2014 are simulated based on SWAT model. Results of simulation indicate that the order of total runoff yield of different land use type from high to low is grassland, paddy fields, dry land. Specifically, the order of surface runoff yield from high to low is paddy fields, dry land, grassland, the order of lateral runoff yield from high to low is paddy fields, dry land, grassland, the order of groundwater runoff yield from high to low is grassland, paddy fields, dry land. The orders of sediment and nitrogen and phosphorus yield per unit area of different land use type are the same, grassland> paddy fields> dry land. It can be seen, nitrogen and phosphorus discharges from paddy fields and dry land are the main sources of agricultural non-point pollution of the irrigated area. Therefore, reasonable field management measures which can decrease the discharge of nitrogen and phosphorus of paddy fields and dry land are the key to agricultural non-point source pollution prevention and control.

Alterations in plasma phosphorus, red cell 2,3-diphosphoglycerate and P50 following open heart surgery.

Science.gov (United States)

Hasan, R A; Sarnaik, A P; Meert, K L; Dabbagh, S; Simpson, P; Makimi, M

1994-12-01

To evaluate changes in and the correlation between plasma phosphorus, red cell 2,3-diphosphoglycerate (DPG) and adenosine triphosphate (ATP), and P50 in children following heart surgery. Prospective, observational study with factorial design. A pediatric intensive care unit in a university hospital. Twenty children undergoing open heart surgery for congenital heart defects. None. Red cell 2,3-DPG and ATP, P50, plasma phosphorus, and arterial lactate were obtained before and at 1, 8, 16, 24, 48, and 72 hours after surgery. The amount of intravenous fluid and glucose administered, and age of blood utilized were documented. Variables were analyzed by repeated measure analysis of variance followed by paired t-tests. To investigate the relationship between variables at each time point, scatterplot matrices and correlation coefficients were obtained. There was a reduction in plasma phosphorus, red cell 2,3-DPG, and P50 and an increase in arterial lactate at 1, 8, 16, 24, 48, and 72 hours after surgery. Red cell 2,3-DPG correlated with P50 at 1, 8 and 16 hours. The decrease in the plasma phosphorus correlated with the amounts of intravenous fluid and glucose administered on the day of surgery and on the first and second postoperative days. The age of the blood utilized correlated with the decrease in red cell 2,3-DPG on the day of surgery. Reduction in red cell 2,3-DPG, P50, and plasma phosphorus occurs after open heart surgery in children. These changes can potentially contribute to impaired oxygen utilization in the postoperative period, when adequacy of tissue oxygenation is critical.

Phosphorus Regulation in Chronic Kidney Disease.

Science.gov (United States)

Suki, Wadi N; Moore, Linda W

2016-01-01

Serum phosphorus levels stay relatively constant through the influence of multiple factors-such as parathyroid hormone, fibroblast growth factor 23, and vitamin D-on the kidney, bone, and digestive system. Whereas normal serum phosphorus ranges between 3 mg/dL to 4.5 mg/dL, large cross-sectional studies have shown that even people with normal kidney function are sometimes found to have levels ranging between 1.6 mg/dL and 6.2 mg/dL. While this may partially be due to diet and the factors mentioned above, total understanding of these atypical ranges of serum phosphorus remains uncertain. Risks for bone disease are high in people aged 50 and older, and this group comprises a large proportion of people who also have chronic kidney disease. Consuming diets low in calcium and high in phosphorus, especially foods with phosphate additives, further exacerbates bone turnover. Existing bone disease increases the risk for high serum phosphorus, and higher serum phosphorus has been associated with increased adverse events and cardiovascular-related mortality both in people with chronic kidney disease and in those with no evidence of disease. Once kidney function has deteriorated to end-stage disease (Stage 5), maintaining normal serum phosphorus requires dietary restrictions, phosphate-binding medications, and dialysis. Even so, normal serum phosphorus remains elusive in many patients with Stage 5 kidney disease, and researchers are testing novel targets that may inhibit intestinal transport of phosphorus to achieve better phosphate control. Protecting and monitoring bone health should also aid in controlling serum phosphorus as kidney disease advances.

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.

Plasmonic Properties of Silicon Nanocrystals Doped with Boron and Phosphorus.

Science.gov (United States)

Kramer, Nicolaas J; Schramke, Katelyn S; Kortshagen, Uwe R

2015-08-12

Degenerately doped silicon nanocrystals are appealing plasmonic materials due to silicon's low cost and low toxicity. While surface plasmonic resonances of boron-doped and phosphorus-doped silicon nanocrystals were recently observed, there currently is poor understanding of the effect of surface conditions on their plasmonic behavior. Here, we demonstrate that phosphorus-doped silicon nanocrystals exhibit a plasmon resonance immediately after their synthesis but may lose their plasmonic response with oxidation. In contrast, boron-doped nanocrystals initially do not exhibit plasmonic response but become plasmonically active through postsynthesis oxidation or annealing. We interpret these results in terms of substitutional doping being the dominant doping mechanism for phosphorus-doped silicon nanocrystals, with oxidation-induced defects trapping free electrons. The behavior of boron-doped silicon nanocrystals is more consistent with a strong contribution of surface doping. Importantly, boron-doped silicon nanocrystals exhibit air-stable plasmonic behavior over periods of more than a year.

Single nickel-related defects in molecular-sized nanodiamonds for multicolor bioimaging: an ab initio study

Science.gov (United States)

Thiering, Gergő; Londero, Elisa; Gali, Adam

2014-09-01

Fluorescent nanodiamonds constitute an outstanding alternative to semiconductor quantum dots and dye molecules for in vivo biomarker applications, where the fluorescence comes from optically active point defects acting as color centers in the nanodiamonds. For practical purposes, these color centers should be photostable as a function of the laser power or the surface termination of nanodiamonds. Furthermore, they should exhibit a sharp and nearly temperature-independent zero-phonon line. In this study, we show by hybrid density functional theory calculations that nickel doped nanodiamonds exhibit the desired properties, thus opening the avenue to practical applications. In particular, harnessing the strong quantum confinement effect in molecule-sized nanodiamonds is very promising for achieving multicolor imaging by single nickel-related defects.

Single nickel-related defects in molecular-sized nanodiamonds for multicolor bioimaging: an ab initio study.

Science.gov (United States)

Thiering, Gergő; Londero, Elisa; Gali, Adam

2014-10-21

Fluorescent nanodiamonds constitute an outstanding alternative to semiconductor quantum dots and dye molecules for in vivo biomarker applications, where the fluorescence comes from optically active point defects acting as color centers in the nanodiamonds. For practical purposes, these color centers should be photostable as a function of the laser power or the surface termination of nanodiamonds. Furthermore, they should exhibit a sharp and nearly temperature-independent zero-phonon line. In this study, we show by hybrid density functional theory calculations that nickel doped nanodiamonds exhibit the desired properties, thus opening the avenue to practical applications. In particular, harnessing the strong quantum confinement effect in molecule-sized nanodiamonds is very promising for achieving multicolor imaging by single nickel-related defects.

Electrical studies of Fe-related defect complexes in silicon

Energy Technology Data Exchange (ETDEWEB)

Tang, Chi Kwong

2012-09-15

Iron (Fe) is an important impurity in solar-grade silicon which contributes substantially in degrading the efficiency of solar cells. The degradation is mainly caused by the Fe atoms situating at an unperturbed tetrahedral interstitial sites (Fei) in the silicon crystal, consequently acting as a recombination center. By altering the position and the neighbouring environment at which the Fe atoms reside, there are opportunities in minimizing or neutralizing the electrical activity of Fe. Furthermore, utilizing the high mobility of Fe, one can increase the performance of a device by accumulating the Fe atoms from critical regions into regions where Fe can be tolerated. These approaches can help in realizing high efficient solar cells based on cheap and highly Fe-contaminated silicon. In this work, we have investigated the interaction between Fe and defects relevant to solar cells, using mainly electrical characterization methods such as capacitance-voltage measurement, deep level transient spectroscopy and admittance spectroscopy. From the study of potential hydrogen passivation of Fe, hydrogen was introduced through wet chemical etching and further driven to a defined region. Using depth profiles, it is found that incorporation of hydrogen stimulates the dissociation of the iron-boron (Fe-B) pair, releasing and resulting in the unwanted Fei. At the same time, no passivation of Fe by hydrogen has been observed. On the investigation of the mechanism of phosphorus gettering of metal impurities, vacancies have been generated through proton-irradiation. The resulting irradiation-induced defects were examined for reactions with Fe after heat treatments. Based on the evolution of defect concentrations by isochronal annealings, it is found that Fe interacts with the divacancy and the vacancy-oxygen complexes, forming deep levels of 0.28 eV and 0.34 eV above the valence band edge (EV), respectively. In the search for substitutional Fe to investigate its electrical activity

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

International Nuclear Information System (INIS)

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

2016-01-01

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

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.

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].

Phosphorus run-off assessment in a watershed.

Science.gov (United States)

Chebud, Yirgalem; Naja, Ghinwa M; Rivero, Rosanna

2011-01-01

The Watershed Assessment Model was used to simulate the runoff volume, peak flows, and non-point source phosphorus loadings from the 5870 km(2) Lake Okeechobee watershed as a case study. The results were compared to on-site monitoring to verify the accuracy of the method and to estimate the observed/simulated error. In 2008, the total simulated phosphorus contribution was 9634, 6524 and 3908 kg (P) y(-1) from sod farms, citrus farms and row crop farmlands, respectively. Although the dairies represent less than 1% of the total area of Kissimmee basin, the simulated P load from the dairies (9283 kg (P) y(-1) in 2008) made up 5.4% of the total P load during 2008. On average, the modeled P yield rates from dairies, sod farms and row crop farmlands are 3.85, 2.01 and 0.86 kg (P) ha(-1) y(-1), respectively. The maximum sediment simulated phosphorus yield rate is about 2 kg (P) ha(-1) and the particulate simulated phosphorus contribution from urban, improved pastures and dairies to the total phosphorus load was estimated at 9%, 3.5%, and 1%, respectively. Land parcels with P oversaturated soil as well as the land parcels with high phosphorus assimilation and high total phosphorus contribution were located. The most critical sub-basin was identified for eventual targeting by enforced agricultural best management practices. Phosphorus load, including stream assimilation, incoming to Lake Okeechobee from two selected dairies was also determined.

The estimation of the load of non-point source nitrogen and phosphorus based on observation experiments and export coefficient method in Three Gorges Reservoir Area

Science.gov (United States)

Tong, X. X.; Hu, B.; Xu, W. S.; Liu, J. G.; Zhang, P. C.

2017-12-01

In this paper, Three Gorges Reservoir Area (TGRA) was chosen to be the study area, the export coefficients of different land-use type were calculated through the observation experiments and literature consultation, and then the load of non-point source (NPS) nitrogen and phosphorus of different pollution sources such as farmland pollution sources, decentralized livestock and poultry breeding pollution sources and domestic pollution sources were estimated. The results show as follows: the pollution load of dry land is the main source of farmland pollution. The order of total nitrogen load of different pollution sources from high to low is livestock breeding pollution, domestic pollution, land use pollution, while the order of phosphorus load of different pollution sources from high to low is land use pollution, livestock breeding pollution, domestic pollution, Therefore, reasonable farmland management, effective control methods of dry land fertilization and sewage discharge of livestock breeding are the keys to the prevention and control of NPS nitrogen and phosphorus in TGRA.

Screening crops for efficient phosphorus acquisition in a low phosphorus soil using radiotracer technique

International Nuclear Information System (INIS)

Meena, S.; Malarvizhi, P.; Rajeswari, R.

2017-01-01

Deficiency of phosphorus (P) is the major limitation to agricultural production. Identification of cultivars with greater capacity to grow in soils having low P availability (phosphorus efficiency) will help in P management in a sustainable way. Green house experiment with maize (CO 6) and cotton (MCU 13) as test crops with four levels of phosphorus (0, 3.75, 7.50 and 15 mg P kg -1 soil) was conducted in a P deficient soil (7.2 kg ha -1 ) to study the phosphorus acquisition characteristics and to select efficient crop using 32 P radiotracer technique. Carrier free 32 P obtained as orthophosphoric acid in dilute hydrochloric acid medium from the Board of Radiation and Isotope Technology, Mumbai was used for labeling the soil @ 3200 kBq pot -1 . After 60 days the crops were harvested and the radioactivity was measured in the plant samples using Liquid scintillation counter (PerkinElmer - Tricarb 2810 TR). Different values of specific radioactivity and Isotopically Exchangeable Phosphorus for maize and cotton indicated that chemically different pools of soil P were utilized and maize accessing a larger pool than cotton. Maize having recorded high Phosphorus Use Efficiency, Phosphorus Efficiency and low Phosphorus Stress Factor values, it is a better choice for P deficient soils. Higher Phosphorus Acquisition Efficiency of maize (59 %) than cotton (48%) can be related to the ability of maize to take up P from insoluble inorganic P forms. (author)

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)

Adaptive Evolution of Phosphorus Metabolism in Prochlorococcus

DEFF Research Database (Denmark)

Casey, John R; Mardinoglu, Adil; Nielsen, Jens

2016-01-01

Inorganic phosphorus is scarce in the eastern Mediterranean Sea, where the high-light-adapted ecotype HLI of the marine picocyanobacterium Prochlorococcus marinus thrives. Physiological and regulatory control of phosphorus acquisition and partitioning has been observed in HLI both in culture...... and in the field; however, the optimization of phosphorus metabolism and associated gains for its phosphorus-limited-growth (PLG) phenotype have not been studied. Here, we reconstructed a genome-scale metabolic network of the HLI axenic strain MED4 (iJC568), consisting of 568 metabolic genes in relation to 794...... through drastic depletion of phosphorus-containing biomass components but also through network-wide reductions in phosphate-reaction participation and the loss of a key enzyme, succinate dehydrogenase. These alterations occur despite the stringency of having relatively few pathway redundancies...

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

Positron probing of phosphorus-vacancy complexes in silicon irradiated with 15 MeV protons

Science.gov (United States)

Arutyunov, N.; Emtsev, V.; Krause-Rehberg, R.; Elsayed, M.; Kessler, C.; Kozlovski, V.; Oganesyan, G.

2015-06-01

Defects in phosphorus-doped silicon samples of floating-zone material, n-FZ-Si(P), produced under irradiation with 15 MeV protons at room temperature are studied by positron annihilation lifetime spectroscopy over the temperature range of ∼ 30 K - 300 K and by low- temperature Hall effect measurements. After annealing of E-centersand divacancies, we detected for the first time high concentrations of positron traps which had not been observed earlier. These defects are isochronally annealed over the temperature interval of ∼ 320 °C - 700 °C they manifest themselves as electrically neutral deep donor centersin the material of n-type. A long-lived component of the positron lifetime, τ2(I2 enthalpy and entropy of annealing of these centersare Ea ∼ 1.05(0.21) eV and ΔSm ≈ 3.1(0.6)kB, respectively. It is argued that the microstructure of the defect consists of two vacancies, VV, and one atom of phosphorus, P. The split configuration of the VPV complex is shortly discussed.

Ascent, descent, nullity, defect, and related notions for linear relations in linear spaces

NARCIS (Netherlands)

Sandovici, Adrian; de Snoo, Henk; Winkler, Henrik

2007-01-01

For a linear relation in a linear space the concepts of ascent, descent, nullity, and defect are introduced and studied. It is shown that the results of A.E. Taylor and M.A. Kaashoek concerning the relationship between ascent, descent, nullity, and defect for the case of linear operators remain

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.

Hydrostatic pressure effects on oxygen-related irradiation-produced defects in silicon

International Nuclear Information System (INIS)

Stein, H.J.; Samara, G.A.

1989-01-01

Hydrostatic pressure has been used to investigate the E c -0.164 eV acceptor level for the oxygen-vacancy (O-V) defect in γ-ray irradiated Si, and the annealing/formation of oxygen-related defects in neutron-irradiated Si. The acceptor level is found to move closer to the conduction band and away from the valence band. There is also a relatively large inward (outward) breathing mode lattice relaxation accompanying electron emission (capture) from this level. Both results reflect the antibonding nature of the level and are qualitatively consistent with the Watkins-Corbett model for the O-V defect. The annealing rate was found to increase with pressure for the O-V defect at 350 0 C with a derived activation volume of -4.5A 3 /defect, where the negative sign implies inward relaxation (contraction) on annealing. Pressure has relatively little effect on annealing of the C-Si-O C(3) defect which is interstitial in nature, but strongly favors the formation of the dioxygen defect. The intensity of the O 2 -V band after annealing at 20 kbar is 5 times higher than that following similar annealing at 0 kbar. This intensity is higher than that achievable by any isochronal or isothermal annealing steps at 0 kbar. These results are discussed qualitatively in terms of models for the various defects. (author)

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.

High polysilicon TFT field effect mobility reached thanks to slight phosphorus content in the active layer

International Nuclear Information System (INIS)

Zaghdoudi, M.; Rogel, R.; Alzaied, N.; Fathallah, M.; Mohammed-Brahim, T.

2008-01-01

The paper deals with the effect of slightly phosphorus atoms introduced during deposition of polysilicon films. Polysilicon films are used as an active layer in thin film transistors (TFTs) fabricated on glass substrates at a maximum temperature of 600 deg. C.Three phosphorus atoms contents, determined by the value of the phosphine to silane ratio: Γ (3.7 x 10 -7 , 8 x 10 -7 , 26 x 10 -6 ), are used to optimize the active layer quality. The in-situ doped layers induce a better stability of the electrical characteristics, a higher mobility and lower value of the threshold voltage for the slightly doped active layers [M. Zaghdoudi, M.M. Abdelkrim, M. Fathallah, T. Mohammed-Brahim and F. Le-Bihan Control of the weak phosphorus doping in polysilicon, Materials Science and Forum, Vols. 480-481 (2005) pp.305.]. The present work shows that the effect of slightly phosphorus content improves the quality of oxide/polysilicon interface and decreases the defects density. Degradation of electrical properties is shown to originate from the creation of defect at the channel-interface oxide and in the grain boundaries. The effect of temperature change on the electrical properties was studied and the behaviour was also analyzed

Photoluminescence of phosphorus atomic layer doped Ge grown on Si

Science.gov (United States)

Yamamoto, Yuji; Nien, Li-Wei; Capellini, Giovanni; Virgilio, Michele; Costina, Ioan; Schubert, Markus Andreas; Seifert, Winfried; Srinivasan, Ashwyn; Loo, Roger; Scappucci, Giordano; Sabbagh, Diego; Hesse, Anne; Murota, Junichi; Schroeder, Thomas; Tillack, Bernd

2017-10-01

Improvement of the photoluminescence (PL) of Phosphorus (P) doped Ge by P atomic layer doping (ALD) is investigated. Fifty P delta layers of 8 × 1013 cm-2 separated by 4 nm Ge spacer are selectively deposited at 300 °C on a 700 nm thick P-doped Ge buffer layer of 1.4 × 1019 cm-3 on SiO2 structured Si (100) substrate. A high P concentration region of 1.6 × 1020 cm-3 with abrupt P delta profiles is formed by the P-ALD process. Compared to the P-doped Ge buffer layer, a reduced PL intensity is observed, which might be caused by a higher density of point defects in the P delta doped Ge layer. The peak position is shifted by ˜0.1 eV towards lower energy, indicating an increased active carrier concentration in the P-delta doped Ge layer. By introducing annealing at 400 °C to 500 °C after each Ge spacer deposition, P desorption and diffusion is observed resulting in relatively uniform P profiles of ˜2 × 1019 cm-3. Increased PL intensity and red shift of the PL peak are observed due to improved crystallinity and higher active P concentration.

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

Predicting phosphorus concentrations in British rivers resulting from the introduction of improved phosphorus removal from sewage effluent

International Nuclear Information System (INIS)

Bowes, Michael J.; Neal, Colin; Jarvie, Helen P.; Smith, Jim T.; Davies, Helen N.

2010-01-01

Phosphorus (P) concentration and flow data gathered during the 1990s for a range of British rivers were used to determine the relative contributions of point and diffuse inputs to the total P load, using the Load Apportionment Model (LAM). Heavily urbanised catchments were dominated by sewage inputs, but the majority of the study catchments received most of their annual phosphorus load from diffuse sources. Despite this, almost 80% of the study sites were dominated by point source inputs for the majority of the year, particularly during summer periods when eutrophication risk is greatest. This highlights the need to reduce sewage P inputs to improve the ecological status of British rivers. These modelled source apportionment estimates were validated against land-use data and boron load (a chemical marker for sewage). The LAM was applied to river flow data in subsequent years, to give predicted P concentrations (assuming no change in P source inputs), and these estimates were compared with observed concentration data. This showed that there had been significant reductions in P concentration in the River Thames, Aire and Ouse in the period 1999 to 2002, which were attributable to the introduction of P stripping at sewage treatment works (STW). The model was then used to forecast P concentrations resulting from the introduction of P removal at STW to a 2 or 1 mg l -1 consent limit. For the urbanised rivers in this study, the introduction of phosphorus stripping to a 1 mg l -1 consent level at all STW in the catchment would not reduce P concentrations in the rivers to potentially limiting concentrations. Therefore, further sewage P stripping will be required to comply with the Water Framework Directive. Diffuse P inputs may also need to be reduced before some of the highly nutrient-enriched rivers achieve good ecological status.

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

Mapping watershed potential to contribute phosphorus from geologic materials to receiving streams, southeastern United States

Science.gov (United States)

Terziotti, Silvia; Hoos, Anne B.; Harned, Douglas; Garcia, Ana Maria

2010-01-01

As part of the southeastern United States SPARROW (SPAtially Referenced Regressions On Watershed attributes) water-quality model implementation, the U.S. Geological Survey created a dataset to characterize the contribution of phosphorus to streams from weathering and erosion of surficial geologic materials. SPARROW provides estimates of total nitrogen and phosphorus loads in surface waters from point and nonpoint sources. The characterization of the contribution of phosphorus from geologic materials is important to help separate the effects of natural or background sources of phosphorus from anthropogenic sources of phosphorus, such as municipal wastewater or agricultural practices. The potential of a watershed to contribute phosphorus from naturally occurring geologic materials to streams was characterized by using geochemical data from bed-sediment samples collected from first-order streams in relatively undisturbed watersheds as part of the multiyear U.S. Geological Survey National Geochemical Survey. The spatial pattern of bed-sediment phosphorus concentration is offered as a tool to represent the best available information at the regional scale. One issue may weaken the use of bed-sediment phosphorus concentration as a surrogate for the potential for geologic materials in the watershed to contribute to instream levels of phosphorus-an unknown part of the variability in bed-sediment phosphorus concentration may be due to the rates of net deposition and processing of phosphorus in the streambed rather than to variability in the potential of the watershed's geologic materials to contribute phosphorus to the stream. Two additional datasets were created to represent the potential of a watershed to contribute phosphorus from geologic materials disturbed by mining activities from active mines and inactive mines.

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.

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.

First-Principles Investigations of Defects in Minerals

Science.gov (United States)

Verma, Ashok K.

2011-07-01

ions vary largely among different types of defects. In particular, the O-defects introduce localized electronic states. For Mg2SiO4 polymorphs native and protonic point defects were investigated upto 30 GPa. The Mg2+-Frenkel defects in forsterite and MgO pseudo-Schottky defects in wadsleyite and ringwoodite are energetically most favorable. Mg migration is easiest in forsterite and ringwoodite whereas Si migration is easiest in wadsleyite. Protons show substantially effect on structural transition pressures and PV equations-of-states. In our work on MgO, we showed that the point defect formation is easier in grain boundary interfacial regions than in bulk and pressure increasingly stabilizes interfacial vacancies relative to bulk thereby causing as enhancement in the vacancy concentrations. Symmetric tilt grain boundaries show structural phase transitions to asymmetric tilt grain boundaries under pressure.

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.

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

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

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.

Effect of tin doping on oxygen- and carbon-related defects in Czochralski silicon

International Nuclear Information System (INIS)

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

2011-01-01

Experimental and theoretical techniques are used to investigate the impact of tin doping on the formation and the thermal stability of oxygen- and carbon-related defects in electron-irradiated Czochralski silicon. The results verify previous reports that Sn doping reduces the formation of the VO defect and suppresses its conversion to the VO 2 defect. Within experimental accuracy, a small delay in the growth of the VO 2 defect is observed. Regarding carbon-related defects, it is determined that Sn doping leads to a reduction in the formation of the C i O i , C i C s , and C i O i (Si I ) defects although an increase in their thermal stability is observed. The impact of strain induced in the lattice by the larger tin substitutional atoms, as well as their association with intrinsic defects and carbon impurities, can be considered as an explanation to account for the above observations. The density functional theory calculations are used to study the interaction of tin with lattice vacancies and oxygen- and carbon-related clusters. Both experimental and theoretical results demonstrate that tin co-doping is an efficient defect engineering strategy to suppress detrimental effects because of the presence of oxygen- and carbon-related defect clusters in devices.

Environmental Phosphorus Recovery Based on Molecular Bioscavengers

DEFF Research Database (Denmark)

Gruber, Mathias Felix

Phosphorus is a ubiquitous element of all known life and as such it is found throughout numerous key molecules related to various cellular functions. The supply of phosphorus is tightly linked to global food security, since phosphorus is used to produce agricultural fertilizers, without which...... it would not be possible to feed the world population. Sadly, the current supply of phosphorus is based on the gradual depletion of limited fossil reserves, and some estimates predict that within 15-25 years we will consume more phosphorus than we can produce. There is therefore a strong international...... pressure to develop sustainable phosphorus practices as well as new technologies for phosphorus recovery. Nature has spent billions of years refining proteins that interact with phosphates. This has inspired the present work where the overall ambitions are: to facilitate the development of a recovery...

Phosphorus and Nutrition in Chronic Kidney Disease

Directory of Open Access Journals (Sweden)

Emilio González-Parra

2012-01-01

Full Text Available Patients with renal impairment progressively lose the ability to excrete phosphorus. Decreased glomerular filtration of phosphorus is initially compensated by decreased tubular reabsorption, regulated by PTH and FGF23, maintaining normal serum phosphorus concentrations. There is a close relationship between protein and phosphorus intake. In chronic renal disease, a low dietary protein content slows the progression of kidney disease, especially in patients with proteinuria and decreases the supply of phosphorus, which has been directly related with progression of kidney disease and with patient survival. However, not all animal proteins and vegetables have the same proportion of phosphorus in their composition. Adequate labeling of food requires showing the phosphorus-to-protein ratio. The diet in patients with advanced-stage CKD has been controversial, because a diet with too low protein content can favor malnutrition and increase morbidity and mortality. Phosphorus binders lower serum phosphorus and also FGF23 levels, without decreasing diet protein content. But the interaction between intestinal dysbacteriosis in dialysis patients, phosphate binder efficacy, and patient tolerance to the binder could reduce their efficiency.

Impurity-defect complexes in hydrogenated amorphous silicon

International Nuclear Information System (INIS)

Yang, L.H.; Fong, C.Y.; Nichols, C.S.

1991-01-01

The two most outstanding features observed for dopants in hydrogenated amorphous silicon (a-Si:H)-a shift in the Fermi level accompanied by an increase in the defect density and an absence of degenerate doping have previously been postulated to stem from the formation of substitutional dopant-dangling bond complexes. Using first-principles self-consistent pseudopotential calculations in conjunction with a supercell model for the amorphous network and the ability of network relaxation from the first-principles results. The authors have studied the electronic and structural properties of substitutional fourfold-coordinated phosphorus and boron at the second neighbor position to a dangling bond defect. This paper demonstrates that such impurity-defect complexes can account for the general features observed experimentally in doped a-Si:H

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

Study on the relation between uranium content and total phosphorus in some sudanese phosphate ore samples

International Nuclear Information System (INIS)

Eltayeb, M. A. H.; Mohammed, A. A.

2003-01-01

In the present work uranium content and total phosphorus were determined in 30 phosphate ore samples collected from Kurun and Uro areas in Nuba Mountains in Sudan. Spectrophotometry technique was used for this purpose. Uranium analysis is based on the use of nitrogen (V) acid for leaching the rock, and treatment with ammonium carbonate solution, whereby uranium (Vi) is kept in solution as its carbonate complex. The ion exchange technique was used for the recovery of uranium. Uranium was eluted from the resin with 1 M hydrochloric acid. In the elute, uranium was determined spectrophotometrically by measurement of absorbance of the yellow uranium (Vi)-8-hydroxyquinolate complex at λ 400 nm. The total phosphorus was measured as (P 2 O 5 %) by treatment of the total liquor with ammonium molybdate solution. The absorbance of the blue complex was measured at λ 880 nm. The results show that a limited relation is existed between uranium content and total phosphorus in phosphate samples from kurun area, which contain 58.8 ppm uranium in average, where there are no relation is existed in phosphate samples from uro area, which contain 200 ppm uranium in average. (Author)

Electrical conductivity of titanium pyrophosphate between 100 and 400 °C: effect of sintering temperature and phosphorus content

DEFF Research Database (Denmark)

Lapina, Alberto; Chatzichristodoulou, Christodoulos; Hallinder, Jonathan

2014-01-01

The synthesis of titanium pyrophosphate is carried out, and the material is sintered at different temperatures between 370 and 970 °C. Yttrium is added during the synthesis to act as acceptor dopant, but it is mainly present in the material in secondary phases. The conductivity is studied systema...... at 300–390 °C. Slow loss of phosphorus by evaporation over time and changes in the distribution of the amorphous phase during testing are suggested as causes of conductivity degradation above 220 °C.......The synthesis of titanium pyrophosphate is carried out, and the material is sintered at different temperatures between 370 and 970 °C. Yttrium is added during the synthesis to act as acceptor dopant, but it is mainly present in the material in secondary phases. The conductivity is studied...... to an amorphous secondary phase at the grain boundaries, associated with the presence of excess phosphorus in the samples. A contribution to the conductivity by point defects in the bulk may explain the conductivity trend in dry air and the difference in conductivity between oxidizing and reducing atmospheres...

Optical spectroscopy of vacancy related defects in silicon carbide generated by proton irradiation

Energy Technology Data Exchange (ETDEWEB)

Kasper, C.; Sperlich, A.; Simin, D.; Astakhov, G.V. [Experimental Physics VI, Julius Maximilian University of Wuerzburg (Germany); Kraus, H. [Japan Atomic EnergyAgency, Takasaki, Gunma (Japan); Experimental Physics VI, Julius Maximilian University of Wuerzburg (Germany); Makino, T.; Sato, S.I.; Ohshima, T. [Japan Atomic EnergyAgency, Takasaki, Gunma (Japan); Dyakonov, V. [Experimental Physics VI, Julius Maximilian University of Wuerzburg (Germany); ZAE Bayern, Wuerzburg (Germany)

2016-07-01

Defects in silicon carbide (SiC) received growing attention in recent years, because they are promising candidates for spin based quantum information processing. In this study we examine silicon vacancies in 4H-SiC crystals generated by proton irradiation. By the use of confocal microscopy the implantation depth of Si vacancies for varying proton energies can be verified. An important issue is to ascertain the nature and distribution of the defects. For this purpose, we use the characteristic photoluminescence spectrum of Si vacancies, whose intensity is proportional to the defect density. Using xyz-scans, where the photoluminescence at each mapping point is recorded, one can thus determine the vacancies nature and their distribution in the SiC crystal. Additionally we verify the nature of the examined defects by measuring their uniquely defined zero-field-splitting by using ODMR associated with defect spins.

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.

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.

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

[Effects of phosphorus sources on phosphorus fractions in rhizosphere soil of wild barley genotypes with high phosphorus utilization efficiency].

Science.gov (United States)

Cai, Qiu-Yan; Zhang, Xi-Zhou; Li, Ting-Xuan; Chen, Guang-Deng

2014-11-01

High P-efficiency (IS-22-30, IS-22-25) and low P-efficiency (IS-07-07) wild barley cultivars were chosen to evaluate characteristics of phosphorus uptake and utilization, and properties of phosphorus fractions in rhizosphere and non-rhizosphere in a pot experiment with 0 (CK) and 30 mg P · kg(-1) supplied as only Pi (KH2PO4), only Po (phytate) or Pi + Po (KH2PO4+ phytate). The results showed that dry matter and phosphorus accumulation of wild barley in the different treatments was ranked as Pi > Pi + Po > Po > CK. In addition, dry matter yield and phosphorus uptake of wild barley with high P-efficiency exhibited significantly greater than that with low P-efficiency. The concentration of soil available phosphorus was significantly different after application of different phosphorus sources, which was presented as Pi > Pi + Po > Po. The concentration of soil available phosphorus in high P-efficiency wild barley was significantly higher than that of low P-efficiency in the rhizosphere soil. There was a deficit in rhizosphere available phosphorus of high P-efficiency wild barley, especially in Pi and Pi+Po treatments. The inorganic phosphorus fractions increased with the increasing Pi treatment, and the concentrations of inorganic phosphorus fractions in soil were sorted as follows: Ca10-P > O-P > Fe-P > Al-P > Ca2-P > Ca8-P. The contents of Ca2-P and Ca8-P for high P-efficiency wild barley showed deficits in rhizosphere soil under each phosphorus source treatment. In addition, enrichment of Al-P and Fe-P was observed in Pi treatment in rhizosphere soil. The concentrations of organic phosphorus fractions in soil were sorted as follows: moderate labile organic phosphorus > moderate resistant, resistant organic phosphorus > labile organic phosphorus. The labile and moderate labile organic phosphorus enriched in rhizosphere soil and the greatest enrichment appeared in Pi treatment. Furthermore, the concentrations of moderate resistant organic phosphorus and resistant

Oxygen-related 1-platinum defects in silicon: An electron paramagnetic resonance study

Science.gov (United States)

Juda, U.; Scheerer, O.; Höhne, M.; Riemann, H.; Schilling, H.-J.; Donecker, J.; Gerhardt, A.

1996-09-01

A monoclinic 1-platinum defect recently detected was investigated more thoroughly by electron paramagnetic resonance (EPR). The defect is one of the dominating defects in platinum doped silicon. With a perfect reproducibility it is observed in samples prepared from n-type silicon as well as from p-type silicon, in float zone (FZ) silicon as well as in Czochralski (Cz) silicon. Its concentration varies with the conditions of preparation and nearly reaches that of isolated substitutional platinum in Cz silicon annealed for 2 h at 540 °C after quenching from the temperature of platinum diffusion. Because of its concentration which in Cz-Si exceeds that in FZ-Si the defect is assumed to be oxygen-related though a hyperfine structure with 17O could not be resolved. The defect causes a level close to the valence band. This is concluded from variations of the Fermi level and from a discussion of the spin Hamiltonian parameters. In photo-EPR experiments the defect is coupled to recently detected acceptorlike self-interstitial related defects (SIRDs); their level position turns out to be near-midgap. These defects belong to the lifetime limiting defects in Pt-doped Si.

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

Preparation of phosphorus targets using the compound phosphorus nitride

International Nuclear Information System (INIS)

Maier-Komor, P.

1987-01-01

Commercially available phosphorus nitride (P 3 N 5 ) shows a high oxygen content. Nevertheless, this material is attractive for use as phosphorus targets in experiments where red phosphorus would disappear due to its high vapor pressure and where a metal partner in the phosphide must be excluded due to its high atomic number. Methods are described to produce phosphorus nitride targets by vacuum evaporation condensation. (orig.)

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)

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

Impact of implanted phosphorus on the diffusivity of boron and its applicability to silicon solar cells

International Nuclear Information System (INIS)

Schrof, Julian; Müller, Ralph; Benick, Jan; Hermle, Martin; Reedy, Robert C.

2015-01-01

Boron diffusivity reduction in extrinsically doped silicon was investigated in the context of a process combination consisting of BBr 3 furnace diffusion and preceding Phosphorus ion implantation. The implantation of Phosphorus leads to a substantial blocking of Boron during the subsequent Boron diffusion. First, the influences of ion implantation induced point defects as well as the initial P doping on B diffusivity were studied independently. Here, it was found that not the defects created during ion implantation but the P doping itself results in the observed B diffusion retardation. The influence of the initial P concentration was investigated in more detail by varying the P implantation dose. A secondary ion mass spectrometry (SIMS) analysis of the BSG layer after the B diffusion revealed that the B diffusion retardation is not due to potential P content in the BSG layer but rather caused by the n-type doping of the crystalline silicon itself. Based on the observations the B diffusion retardation was classified into three groups: (i) no reduction of B diffusivity, (ii) reduced B diffusivity, and (iii) blocking of the B diffusion. The retardation of B diffusion can well be explained by the phosphorus doping level resulting in a Fermi level shift and pairing of B and P ions, both reducing the B diffusivity. Besides these main influences, there are probably additional transient phenomena responsible for the blocking of boron. Those might be an interstitial transport mechanism caused by P diffusion that reduces interstitial concentration at the surface or the silicon/BSG interface shift due to oxidation during the BBr 3 diffusion process. Lifetime measurements revealed that the residual (non-blocked) B leads to an increased dark saturation current density in the P doped region. Nevertheless, electrical quality is on a high level and was further increased by reducing the B dose as well as by removing the first few nanometers of the silicon surface after the BBr 3

Low flow water quality in rivers; septic tank systems and high-resolution phosphorus signals

International Nuclear Information System (INIS)

Macintosh, K.A.; Jordan, P.; Cassidy, R.; Arnscheidt, J.; Ward, C.

2011-01-01

Rural point sources of phosphorus (P), including septic tank systems, provide a small part of the overall phosphorus budget to surface waters in agricultural catchments but can have a disproportionate impact on the low flow P concentration of receiving rivers. This has particular importance as the discharges are approximately constant into receiving waters and these have restricted dilution capacity during ecologically sensitive summer periods. In this study, a number of identified high impact septic systems were replaced with modern sequential batch reactors in three rural catchments during a monitoring period of 4 years. Sub-hourly P monitoring was conducted using bankside-analysers. Results show that strategic replacement of defective septic tank systems with modern systems and polishing filters decreased the low flow P concentration of one catchment stream by 0.032 mg TP L −1 (0.018 mg TRP L −1 ) over the 4 years. However two of the catchment mitigation efforts were offset by continued new-builds that increased the density of septic systems from 3.4 km −2 to 4.6 km −2 and 13.8 km −2 to 17.2 km −2 and subsequently increased low flow P concentrations. Future considerations for septic system mitigation should include catchment carrying capacity as well as technology changes.

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.

Phosphorus and nitrogen in the eutrophication of waters

International Nuclear Information System (INIS)

Salonen, S.; Frisk, T.; Kaermeniemi, T.; Niemi, J.; Pitkaenen, H.; Silvo, K.; Vuoristo, H.

1992-01-01

This report is a summary of the contribution of nitrogen and phosphorus in the eutrophication process of inland and coastal waters. Special attention was paid to the mechanisms of these nutrients in regulating biological processes and to the methods available in estimating their effects in the eutrophication of water bodies. The report includes five chapters which are entitled: Introduction, which is a general background to the subject with special attention to the requirements of the Finnish Water Act. Phosphorus and nitrogen as factors regulating biological processes. The topics included are: definition of eutrophication, forms of phosphorus and nitrogen and their sources to inland and coastal waters, effects of these nutrients as growth factors of phytoplankton and macrophytes and consequences of eutrophication. Estimation of the effects of phosphorus and nitrogen. The topics discussed from the point of view of the tasks of the National Board of Waters and the Environment are: estimation of the effects of phosphorus and nitrogen in the planning and supervision of industry, fish farming, peat production, municipalities, agriculture and forestry. A brief state-of-the art of the research carried out in the National Board of Waters and the Environment is given. Methods of estimating the effects of phosphorus and nitrogen loading in waters. The topics are: relationships between phosphorus and nitrogen concentrations in waters, material balances, water quality models, classification of waters and different groups of organisms as indicators of water quality. Conclusions for the estimation of the effects of phosphorus and nitrogen in receiving waters

Glyphosate sorption and desorption in soils with distinct phosphorus levels

International Nuclear Information System (INIS)

Prata, Fabio; Cardinali, Vanessa Camponez do Brasil; Tornisielo, Valdemar Luiz; Regitano, Jussara Borges; Lavorenti, Arquimedes

2003-01-01

The sorption of glyphosate by soils occurs due to the inner sphere complex formation with metals of soil oxides, which are related to the soil phosphate adsorption capacity. The aim of this study was to evaluate the effects of increasing rates of phosphorus on sorption and desorption of glyphosate in three soils with different mineralogical attributes. Soils were a Rhodic Kandiudalf, an Anionic Acrudox and a Typic Humaquept. Soil samples were amended with Kh 2 PO 4 at equivalent rates of 0; 1,000; 5,000; 20,000 and 50,000 kg ha -1 of P 2 O 5 , which are high from the agricultural point of view, but necessary in order to perform sorption and desorption studies. The experimental design consisted of a completely randomized factorial: 2 soils x 5 phosphorus rates and 3 replicates. For the sorption experiments, five glyphosate solutions were employed (0.42; 0.84; 1.68; 3.36 and 6.72 mg L -1 ), with a 14 C radioactivity of 0.233 kBq mL -1 . Four steps of the desorption procedures withCaCl 2 0.01 mol L -1 and one extraction with Mehlich 3 were performed only at one concentration (0.84 mol L -1 ). Soil samples were afterwards biologically oxidized to establish the radioactive balance. Glyphosate competes with phosphorus for specific sorption sites, but this competition becomes important when phosphorus is present at rates higher than 1,000 mg dm -3 . Moreover, a small amount of applied glyphosate was extracted (<10%), and the extraction increased with increasing soil phosphorus content. (author)

Glyphosate sorption and desorption in soils with distinct phosphorus levels

Directory of Open Access Journals (Sweden)

Prata Fábio

2003-01-01

Full Text Available The sorption of glyphosate by soils occurs due to the inner sphere complex formation with metals of soil oxides, which are related to the soil phosphate adsorption capacity. The aim of this study was to evaluate the effects of increasing rates of phosphorus on sorption and desorption of glyphosate in three soils with different mineralogical attributes. Soils were a Rhodic Kandiudalf, an Anionic Acrudox and a Typic Humaquept. Soil samples were amended with KH2PO4 at equivalent rates of 0; 1,000; 5,000; 20,000 and 50,000 kg ha-1 of P2O5, which are high from the agricultural point of view, but necessary in order to perform sorption and desorption studies. The experimental design consisted of a completely randomized factorial: 2 soils x 5 phosphorus rates and 3 replicates. For the sorption experiments, five glyphosate solutions were employed (0.42; 0.84; 1.68; 3.36 and 6.72 mg L-1, with a 14C radioactivity of 0.233 kBq mL-1. Four steps of the desorption procedure with CaCl2 0.01 mol L-1 and one extraction with Mehlich 3 were performed only at one concentration (0.84 mol L-1. Soil samples were afterwards biologically oxidized to establish the radioactive balance. Glyphosate competes with phosphorus for specific sorption sites, but this competition becomes important when phosphorus is present at rates higher than 1,000 mg dm-3. Moreover, a small amount of applied glyphosate was extracted (<10%, and the extraction increased with increasing soil phosphorus content.

Application of two phosphorus models with different complexities in a mesoscale river catchment

Directory of Open Access Journals (Sweden)

B. Guse

2007-06-01

Full Text Available The water balance and phosphorus inputs of surface waters of the Weiße Elster catchment, Germany, have been quantified using the models GROWA/MEPhos and SWAT. A comparison of the model results shows small differences in the mean long-term total runoff for the entire study area. All relevant pathways of phosphorus transport were considered in MEPhos with phosphorus inputs resulting to about 65% from point sources. SWAT focuses on agricultural areas and estimates a phosphorus input of about 60% through erosion. The mean annual phosphorus input from erosion calculated with SWAT is six times higher than the estimation with MEPhos due to the differing model concepts. This shows the uncertainty contributed by the modelling description of phosphorus pathways.

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

Yellow phosphorus-induced Brugada phenocopy.

Science.gov (United States)

Dharanipradab, Mayakrishnan; Viswanathan, Stalin; Kumar, Gokula Raman; Krishnamurthy, Vijayalatchumy; Stanley, Daphene Divya

Metallic phosphides (of aluminum and phosphide) and yellow phosphorus are commonly used rodenticide compounds in developing countries. Toxicity of yellow phosphorus mostly pertains to the liver, kidney, heart, pancreas and the brain. Cardiotoxicity with associated Brugada ECG pattern has been reported only in poisoning with metallic phosphides. Brugada phenocopy and hepatic dysfunction were observed in a 29-year-old male following yellow phosphorus consumption. He had both type 1 (day1) and type 2 (day2) Brugada patterns in the electrocardiogram, which resolved spontaneously by the third day without hemodynamic compromise. Toxins such as aluminum and zinc phosphide have been reported to induce Brugada ECG patterns due to the generation of phosphine. We report the first case of yellow phosphorus-related Brugada phenocopy, without hemodynamic compromise or malignant arrhythmia. Copyright © 2017 Elsevier Inc. All rights reserved.

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.

Effect of low level doping of boron and phosphorus on the properties of amorphous silicon films

International Nuclear Information System (INIS)

Tran, N.T.; Epstein, K.A.; Grimmer, D.P.; Vernstrom, G.D.

1987-01-01

Effect of the low level doping of boron and phosphorus on the properties of amorphous silicon films (a-Si:H) were studied. Doping level of both boron and phosphorus was in the range of 10/sup 17/ atoms/cm/sup 3/. Apparent improvement in the stability of dark and photoconductivity of a-Si: films upon low level doping does not result from the elimination of light-induced defects. The stability of the dark and photoconductivity upon doping is an indication of pinning of the Fermi level

Phosphorus {delta}-doped silicon: mixed-atom pseudopotentials and dopant disorder effects

Energy Technology Data Exchange (ETDEWEB)

Carter, Damien J; Marks, Nigel A [Nanochemistry Research Institute, Curtin University, PO Box U1987, Perth WA 6845 (Australia); Warschkow, Oliver; McKenzie, David R, E-mail: d.carter@curtin.edu.au [Centre for Quantum Computer Technology, School of Physics, University of Sydney, Sydney, NSW 2006 (Australia)

2011-02-11

Within a full density functional theory framework we calculate the band structure and doping potential for phosphorus {delta}-doped silicon. We compare two different representations of the dopant plane; pseudo-atoms in which the nuclear charge is fractional between silicon and phosphorus, and explicit arrangements employing distinct silicon and phosphorus atoms. While the pseudo-atom approach offers several computational advantages, the explicit model calculations differ in a number of key points, including the valley splitting, the Fermi level and the width of the doping potential. These findings have implications for parameters used in device modelling.

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

Sustainable Phosphorus Measures: Strategies and Technologies for Achieving Phosphorus Security

Directory of Open Access Journals (Sweden)

Stuart White

2013-01-01

Full Text Available Phosphorus underpins the world’s food systems by ensuring soil fertility, maximising crop yields, supporting farmer livelihoods and ultimately food security. Yet increasing concerns around long-term availability and accessibility of the world’s main source of phosphorus—phosphate rock, means there is a need to investigate sustainable measures to buffer the world’s food systems against the long and short-term impacts of global phosphorus scarcity. While the timeline of phosphorus scarcity is contested, there is consensus that more efficient use and recycling of phosphorus is required. While the agricultural sector will be crucial in achieving this, sustainable phosphorus measures in sectors upstream and downstream of agriculture from mine to fork will also need to be addressed. This paper presents a comprehensive classification of all potential phosphorus supply- and demand-side measures to meet long-term phosphorus needs for food production. Examples range from increasing efficiency in the agricultural and mining sector, to technologies for recovering phosphorus from urine and food waste. Such measures are often undertaken in isolation from one another rather than linked in an integrated strategy. This integrated approach will enable scientists and policy-makers to take a systematic approach when identifying potential sustainable phosphorus measures. If a systematic approach is not taken, there is a risk of inappropriate investment in research and implementation of technologies and that will not ultimately ensure sufficient access to phosphorus to produce food in the future. The paper concludes by introducing a framework to assess and compare sustainable phosphorus measures and to determine the least cost options in a given context.

Zn-vacancy related defects in ZnO grown by pulsed laser deposition

Science.gov (United States)

Ling, F. C. C.; Luo, C. Q.; Wang, Z. L.; Anwand, W.; Wagner, A.

2017-02-01

Undoped and Ga-doped ZnO (002) films were grown c-sapphire using the pulsed laser deposition (PLD) method. Znvacancy related defects in the films were studied by different positron annihilation spectroscopy (PAS). These included Doppler broadening spectroscopy (DBS) employing a continuous monenergetic positron beam, and positron lifetime spectroscopy using a pulsed monoenergetic positron beam attached to an electron linear accelerator. Two kinds of Znvacancy related defects namely a monovacancy and a divacancy were identified in the films. In as-grown undoped samples grown with relatively low oxygen pressure P(O2)≤1.3 Pa, monovacancy is the dominant Zn-vacancy related defect. Annealing these samples at 900 oC induced Zn out-diffusion into the substrate and converted the monovacancy to divacancy. For the undoped samples grown with high P(O2)=5 Pa irrespective of the annealing temperature and the as-grown degenerate Ga-doped sample (n=1020 cm-3), divacancy is the dominant Zn-vacancy related defect. The clustering of vacancy will be discussed.

Management of Natural and Added Dietary Phosphorus Burden in Kidney Disease

Science.gov (United States)

Cupisti, Adamasco; Kalantar-Zadeh, Kamyar

2018-01-01

Phosphorus retention occurs from higher dietary phosphorus intake relative to its renal excretion or dialysis removal. In the gastrointestinal tract the naturally existing organic phosphorus is only partially (~60%) absorbable; however, this absorption varies widely and is lower for plant-based phosphorus including phytate (80%). The latter phosphorus often remains unrecognized by patients and health care professionals, even though it is widely used in contemporary diets, in particular low-cost foods. In a non-enhanced mixed diet, the digestible phosphorus is closely correlated with total protein content, making protein-rich foods a main source of natural phosphorus. Phosphorus burden is more appropriately limited in pre-dialysis patients who are on low protein diets (~0.6 g/kg/day), whereas dialysis patients who require higher protein intake (~1.2 g/kg/day) are subject to a higher dietary phosphorus load. An effective and patient-friendly approach to reduce phosphorus intake without depriving patients of adequate proteins is to educate patients to avoid foods with high phosphorus relative to protein such as egg yolk and those with high amounts of phosphorus-based preservatives such as certain soft drinks and enhanced cheese and meat. Protein-rich foods should be prepared by boiling, which reduces phosphorus as well as sodium and potassium content, or by other types of cooking induced demineralization. The dose of phosphorus-binding therapy should be adjusted separately for the amount and absorbability of phosphorus in each meal. Dietician counselling to address the foregoing aspects of dietary phosphorus management is instrumental for achieving reduction of phosphorus load. PMID:23465504

Defects in silicon carbide grown by fluorinated chemical vapor deposition chemistry

Science.gov (United States)

Stenberg, Pontus; Booker, Ian D.; Karhu, Robin; Pedersen, Henrik; Janzén, Erik; Ivanov, Ivan G.

2018-04-01

Point defects in n- and p-type 4H-SiC grown by fluorinated chemical vapor deposition (CVD) have been characterized optically by photoluminescence (PL) and electrically by deep-level transient spectroscopy (DLTS) and minority carrier transient spectroscopy (MCTS). The results are considered in comparison with defects observed in non-fluorinated CVD growth (e.g., using SiH4 instead of SiF4 as silicon precursor), in order to investigate whether specific fluorine-related defects form during the fluorinated CVD growth, which might prohibit the use of fluorinated chemistry for device-manufacturing purposes. Several new peaks identifying new defects appear in the PL of fluorinated-grown samples, which are not commonly observed neither in other halogenated chemistries, nor in the standard CVD chemistry using silane (SiH4). However, further investigation is needed in order to determine their origin and whether they are related to incorporation of F in the SiC lattice, or not. The electric characterization does not find any new electrically-active defects that can be related to F incorporation. Thus, we find no point defects prohibiting the use of fluorinated chemistry for device-making purposes.

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.

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

Phosphorus doping and deposition pressure effects on optical and electrical properties of polysilicon

International Nuclear Information System (INIS)

Zaghdoudi, M.; Abdelkrim, M.M.; Fathallah, M.; Mohammed-Brahim, T.; Rogel, R.

2006-01-01

The optical and electrical properties of amorphously deposited and then post-crystallized silicon films are studied as a function of the deposition pressure and the phosphorus doping. Amorphous silicon films are deposited in a high pressure regime by SAPCVD (Sub-Atmospheric Pressure Chemical Vapour Deposition) to study the effect of the deposition pressure. They are also deposited in a low pressure regime by LPCVD (Low Pressure Chemical Vapour Deposition) to study the effect of a low phosphorus doping. Both types of amorphous films are then crystallized in the solid phase at 600 deg. C. Using different optical and electrical characterization techniques, the beneficial effect of a high pressure as well as of a weak phosphorus doping on the decrease of the defect density is highlighted. These results give some ways to improve the quality of polysilicon enough to be used in photovoltaic or in thin film electronic devices

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

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)

Source apportionment of nitrogen and phosphorus from non-point source pollution in Nansi Lake Basin, China.

Science.gov (United States)

Zhang, Bao-Lei; Cui, Bo-Hao; Zhang, Shu-Min; Wu, Quan-Yuan; Yao, Lei

2018-05-03

Nitrogen (N) and phosphorus (P) from non-point source (NPS) pollution in Nansi Lake Basin greatly influenced the water quality of Nansi Lake, which is the determinant factor for the success of East Route of South-North Water Transfer Project in China. This research improved Johnes export coefficient model (ECM) by developing a method to determine the export coefficients of different land use types based on the hydrological and water quality data. Taking NPS total nitrogen (TN) and total phosphorus (TP) as the study objects, this study estimated the contributions of different pollution sources and analyzed their spatial distributions based on the improved ECM. The results underlined that the method for obtaining output coefficients of land use types using hydrology and water quality data is feasible and accurate, and is suitable for the study of NPS pollution at large-scale basins. The average output structure of NPS TN from land use, rural breeding and rural life is 33.6, 25.9, and 40.5%, and the NPS TP is 31.6, 43.7, and 24.7%, respectively. Especially, dry land was the main land use source for both NPS TN and TP pollution, with the contributed proportions of 81.3 and 81.8% respectively. The counties of Zaozhuang, Tengzhou, Caoxian, Yuncheng, and Shanxian had higher contribution rates and the counties of Dingtao, Juancheng, and Caoxian had the higher load intensities for both NPS TN and TP pollution. The results of this study allowed for an improvement in the understanding of the pollution source contribution and enabled researchers and planners to focus on the most important sources and regions of NPS pollution.

The phosphorus and the transition metals chemistry

International Nuclear Information System (INIS)

Mathey, F.

1988-01-01

The 1988 progress report, concerning the Polytechnic School unit (France), which studies the phosphorus and the transition metals chemistry, is presented. The laboratory activities are related to the following topics: the phosporus heterocyclic chemistry, the phosphorus-carbon double bonds chemistry, the new transition metals phosphorus compounds, the phosphonates and their uses. Some practical applications of homogeneous catalysis and new materials synthesis are investigated. The main results obtained are: the discovery of the tetra-phosphafulvalenes, the utilization of a new synthesis method of the phosphorus-carbon double bonds and the stabilization of the α-phosphonyled carbanions by the lithium diisopropylamidourea. The papers, the congress communications and the thesis are also shown [fr

Tuning the relative concentration ratio of bulk defects to surface defects in TiO2 nanocrystals leads to high photocatalytic efficiency.

Science.gov (United States)

Kong, Ming; Li, Yuanzhi; Chen, Xiong; Tian, Tingting; Fang, Pengfei; Zheng, Feng; Zhao, Xiujian

2011-10-19

TiO(2) nanocrystals with tunable bulk/surface defects were synthesized and characterized with TEM, XRD, BET, positron annihilation, and photocurrent measurements. The effect of defects on photocatalytic activity was studied. It was found for the first time that decreasing the relative concentration ratio of bulk defects to surface defects in TiO(2) nanocrystals could significantly improve the separation efficiency of photogenerated electrons and holes, thus significantly enhancing the photocatalytic efficiency.

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.

Lead phytotoxicity in soils and nutrient solutions is related to lead induced phosphorus deficiency

International Nuclear Information System (INIS)

Cheyns, Karlien; Peeters, Sofie; Delcourt, Dorien; Smolders, Erik

2012-01-01

This study was set up to relate lead (Pb) bioavailability with its toxicity to plants in soils. Tomato and barley seedlings were grown in six different PbCl 2 spiked soils (pH: 4.7–7.4; eCEC: 4.2–41.7 cmol c /kg). Soils were leached and pH corrected after spiking to exclude confounding factors. Plant growth was halved at 1600–6500 mg Pb/kg soil for tomato and at 1900–8300 mg Pb/kg soil for barley. These soil Pb threshold were unrelated to soil pH, organic carbon, texture or eCEC and neither soil solution Pb nor Pb 2+ ion activity adequately explained Pb toxicity among soils. Shoot phosphorus (P) concentrations significantly decreased with increasing soil Pb concentrations. Tomato grown in hydroponics at either varying P supply or at increasing Pb (equal initial P) illustrated that shoot P explained growth response in both scenarios. The results suggest that Pb toxicity is partially related to Pb induced P deficiency, likely due to lead phosphate precipitation. - Highlights: ► Tomato and barley shoot growth was affected by Pb toxicity in six different soils. ► Soil properties did not explain differences in plant Pb toxicity among soils. ► Neither soil solution Pb nor Pb 2+ ion activity explained Pb toxicity among soils. ► Shoot phosphorus concentration decreased with increasing soil Pb concentrations. ► Lead induced a P deficiency in plants, likely due to lead phosphate precipitation. - Soil properties did not explain differences in plant lead toxicity among different soils. Shoot phosphorus concentration decreased with increasing soil lead concentrations.

Glyphosate sorption and desorption in soils with distinct phosphorus levels

Energy Technology Data Exchange (ETDEWEB)

Prata, Fabio [BIOAGRI Labs., Piracicaba, SP (Brazil). Div. de Quimica. Lab. de Radioquimica; Cardinali, Vanessa Camponez do Brasil; Tornisielo, Valdemar Luiz; Regitano, Jussara Borges [Sao Paulo Univ., Piracicaba, SP (Brazil). Escola Superior de Agricultura Luiz de Queiroz. Dept. de Ciencias Exatas; Lavorenti, Arquimedes [Centro de Energia Nuclear na Agricultura (CENA), Piracicaba, SP (Brazil). Secao de Toxicologia

2003-03-01

The sorption of glyphosate by soils occurs due to the inner sphere complex formation with metals of soil oxides, which are related to the soil phosphate adsorption capacity. The aim of this study was to evaluate the effects of increasing rates of phosphorus on sorption and desorption of glyphosate in three soils with different mineralogical attributes. Soils were a Rhodic Kandiudalf, an Anionic Acrudox and a Typic Humaquept. Soil samples were amended with Kh{sub 2}PO{sub 4} at equivalent rates of 0; 1,000; 5,000; 20,000 and 50,000 kg ha{sup -1} of P{sub 2}O{sub 5}, which are high from the agricultural point of view, but necessary in order to perform sorption and desorption studies. The experimental design consisted of a completely randomized factorial: 2 soils x 5 phosphorus rates and 3 replicates. For the sorption experiments, five glyphosate solutions were employed (0.42; 0.84; 1.68; 3.36 and 6.72 mg L{sup -1}), with a {sup 14}C radioactivity of 0.233 kBq mL{sup -1}. Four steps of the desorption procedures withCaCl{sub 2} 0.01 mol L{sup -1} and one extraction with Mehlich 3 were performed only at one concentration (0.84 mol L{sup -1}). Soil samples were afterwards biologically oxidized to establish the radioactive balance. Glyphosate competes with phosphorus for specific sorption sites, but this competition becomes important when phosphorus is present at rates higher than 1,000 mg dm{sup -3}. Moreover, a small amount of applied glyphosate was extracted (<10%), and the extraction increased with increasing soil phosphorus content. (author)

Vacancy-type defects induced by grinding of Si wafers studied by monoenergetic positron beams

Energy Technology Data Exchange (ETDEWEB)

Uedono, Akira; Yoshihara, Nakaaki [Division of Applied Physics, Faculty of Pure and Applied Science, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Mizushima, Yoriko [Devices and Materials Labs Fujitsu Laboratories Ltd., Atsugi, Kanagawa 243-0197 (Japan); ICE Cube Center, Tokyo Institute of Technology, Yokohama 226-8503 (Japan); Kim, Youngsuk [ICE Cube Center, Tokyo Institute of Technology, Yokohama 226-8503 (Japan); Disco Corporation, Ota, Tokyo 143-8580 (Japan); Nakamura, Tomoji [Devices and Materials Labs Fujitsu Laboratories Ltd., Atsugi, Kanagawa 243-0197 (Japan); Ohba, Takayuki [ICE Cube Center, Tokyo Institute of Technology, Yokohama 226-8503 (Japan); Oshima, Nagayasu; Suzuki, Ryoichi [Research Institute of Instrumentation Frontier, National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8568 (Japan)

2014-10-07

Vacancy-type defects introduced by the grinding of Czochralski-grown Si wafers were studied using monoenergetic positron beams. Measurements of Doppler broadening spectra of the annihilation radiation and the lifetime spectra of positrons showed that vacancy-type defects were introduced in the surface region (<98 nm), and the major defect species were identified as (i) relatively small vacancies incorporated in dislocations and (ii) large vacancy clusters. Annealing experiments showed that the defect concentration decreased with increasing annealing temperature in the range between 100 and 500°C. After 600–700°C annealing, the defect-rich region expanded up to about 170 nm, which was attributed to rearrangements of dislocation networks, and a resultant emission of point defects toward the inside of the sample. Above 800°C, the stability limit of those vacancies was reached and they started to disappear. After the vacancies were annealed out (900°C), oxygen-related defects were the major point defects and they were located at <25 nm.

Determination of phosphorus contamination during antimony implantation by measurement and simulation

International Nuclear Information System (INIS)

Kuruc, M.; Hulenyi, L.; Kinder, R.

2006-01-01

Experimental determination of phosphorus cross-contamination during antimony implantation is presented. As a suitable structure for this experiment, a buried layer was employed which is created by implanting antimony followed by a long diffusion process. The samples implanted in different implanters were analysed by secondary ion mass spectrometry (SIMS), four-point probe and spreading resistance methods. The obtained results were compared with those calculated by program SUPREM-IV. Methods that can and cannot be used to determine phosphorus contamination during antimony implantation and to estimate the fluence of phosphorus being co-implanted with antimony are described in detail

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

International Nuclear Information System (INIS)

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

1984-01-01

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

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.

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...

Contribution to the study of the mechanisms of phosphorus diffusion in silicon

International Nuclear Information System (INIS)

Chambert, Gerald

1973-01-01

In this work we present a study of diffusion of phosphorus in silicon. We have been interested chiefly in profiles of concentration. In a first part, the experimental one, diffusions are carried out, and the profiles of impurities and defects are characterized. The methods of characterization are respectively: the nuclear reaction for impurities and the electronic microscopy for defects. In a second part, the theoretical one, a numerical program which can solve diffusion equations with variable coefficients, is used to simulate different theoretical models. We consider three types of theoretical models: a model with generation of vacancies; we take into account the lifetime of vacancies and watch the influence of this parameter; a model based on the experimental results of microscopy: two ways of generation of vacancies are given: the climbing of the dislocation network and the insertion of new atomic plans; a model with the diffusion of two species. The profiles obtained by the simulation are compared with the experimental ones. The last two models explain the kink which is characteristic of the phosphorus diffusion. However these models are, for the moment, qualitative. Another work will have to precise the choice between these models. (author) [fr

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)

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.

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

International Nuclear Information System (INIS)

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

1984-01-01

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

Bloodcompatibility improvement of titanium oxide film modified by phosphorus ion implantation

International Nuclear Information System (INIS)

Yang, P.; Leng, Y.X.; Zhao, A.S.; Zhou, H.F.; Xu, L.X.; Hong, S.; Huang, N.

2006-01-01

Our recent investigation suggested that Ti-O thin film could be a newly developed antithrombotic material and its thromboresistance could be related to its physical properties of wide gap semiconductor. In this work, titanium oxide film was modified by phosphorus ion implantation and succeeding vacuum annealing. RBS were used to investigate phosphorus distribution profile. Contact angle test results show that phosphorus-doped titanium oxide film becomes more hydrophilic after higher temperature annealing, while its electric conductivity increases. Antithrombotic property of phosphorus-doped titanium oxide thin films was examined by clotting time and platelet adhesion tests. The results suggest that phosphorus doping is an effective way to improve the bloodcompatibility of titanium oxide film, and it is related to the changes of electron structure and surface properties caused by phosphorus doping

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)

Electrical characterization of copper related defect reactions in silicon

Energy Technology Data Exchange (ETDEWEB)

Heiser, T. [Centre National de la Recherche Scientifique, 67 - Strasbourg (France). Lab. PHASE; Istratov, A.A.; Flink, C.; Weber, E.R. [Department of Material Science and Mineral Engineering, University of California at Berkeley, 577 Evans Hall, Berkeley, CA 94720 (United States)

1999-02-12

Defect reactions involving interstitial copper impurities (Cu{sub i}) in silicon are reviewed. The influence of the Coulomb interaction between positively charged copper and negatively charged defects, such as acceptor states of transition metals and lattice defects, on the complex formation rate is discussed in detail. The diffusivity of interstitial copper and the dissociation kinetics of copper-acceptor pairs are studied using the recently introduced transient ion drift (TID) method. TID results reveal that most interstitial copper impurities remain dissolved immediately after the quench and form pairs with shallow acceptors. It is shown that in moderately and heavily doped silicon the diffusivity of copper is trap limited, while in low B-doped silicon the interstitial copper-acceptor pairing is weak enough to allow the assessment of the copper intrinsic diffusion coefficient. The intrinsic diffusion barrier is estimated to be 0.18{+-}0.01 eV. It is concluded that the Coulomb potential used in previous publications underestimated considerably the acceptor-copper interaction. In light of these results, a general discussion on Cu related defect reactions is given. (orig.) 44 refs.

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

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)

Effect of natural West African phosphates on phosphorus uptake by Agrostis and on isotopically dilutable phosphorus (L-value) in five tropical soils

International Nuclear Information System (INIS)

Pichot, J.; Truong, B.; Beunard, P.

1979-01-01

Six natural West African phosphates are compared with a weak Tunisian phosphate and triple superphosphate in five types of tropical soil. The study consists of a pot experiment using Agrostis as the test plant, over several cuttings, in order to evaluate the uptake of phosphorus by plants and the isotopically dilutable phosphorus of the soil (L-value). The results show that there are very great differences between phosphates from the points of view of speed and degree of solubilization and that the L-value is a good criterion for assessing these differences. (author)

Modelling of in-stream nitrogen and phosphorus concentrations using different sampling strategies for calibration data

Science.gov (United States)

Jomaa, Seifeddine; Jiang, Sanyuan; Yang, Xiaoqiang; Rode, Michael

2016-04-01

It is known that a good evaluation and prediction of surface water pollution is mainly limited by the monitoring strategy and the capability of the hydrological water quality model to reproduce the internal processes. To this end, a compromise sampling frequency, which can reflect the dynamical behaviour of leached nutrient fluxes responding to changes in land use, agriculture practices and point sources, and appropriate process-based water quality model are required. The objective of this study was to test the identification of hydrological water quality model parameters (nitrogen and phosphorus) under two different monitoring strategies: (1) regular grab-sampling approach and (2) regular grab-sampling with additional monitoring during the hydrological events using automatic samplers. First, the semi-distributed hydrological water quality HYPE (Hydrological Predictions for the Environment) model was successfully calibrated (1994-1998) for discharge (NSE = 0.86), nitrate-N (lowest NSE for nitrate-N load = 0.69), particulate phosphorus and soluble phosphorus in the Selke catchment (463 km2, central Germany) for the period 1994-1998 using regular grab-sampling approach (biweekly to monthly for nitrogen and phosphorus concentrations). Second, the model was successfully validated during the period 1999-2010 for discharge, nitrate-N, particulate-phosphorus and soluble-phosphorus (lowest NSE for soluble phosphorus load = 0.54). Results, showed that when additional sampling during the events with random grab-sampling approach was used (period 2011-2013), the hydrological model could reproduce only the nitrate-N and soluble phosphorus concentrations reasonably well. However, when additional sampling during the hydrological events was considered, the HYPE model could not represent the measured particulate phosphorus. This reflects the importance of suspended sediment during the hydrological events increasing the concentrations of particulate phosphorus. The HYPE model could

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.

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)

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.

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

Distributed and dynamic modelling of hydrology, phosphorus and ecology in the Hampshire Avon and Blashford Lakes: evaluating alternative strategies to meet WFD standards.

Science.gov (United States)

Whitehead, P G; Jin, L; Crossman, J; Comber, S; Johnes, P J; Daldorph, P; Flynn, N; Collins, A L; Butterfield, D; Mistry, R; Bardon, R; Pope, L; Willows, R

2014-05-15

The issues of diffuse and point source phosphorus (P) pollution in the Hampshire Avon and Blashford Lakes are explored using a catchment model of the river system. A multibranch, process based, dynamic water quality model (INCA-P) has been applied to the whole river system to simulate water fluxes, total phosphorus (TP) and soluble reactive phosphorus (SRP) concentrations and ecology. The model has been used to assess impacts of both agricultural runoff and point sources from waste water treatment plants (WWTPs) on water quality. The results show that agriculture contributes approximately 40% of the phosphorus load and point sources the other 60% of the load in this catchment. A set of scenarios have been investigated to assess the impacts of alternative phosphorus reduction strategies and it is shown that a combined strategy of agricultural phosphorus reduction through either fertiliser reductions or better phosphorus management together with improved treatment at WWTPs would reduce the SRP concentrations in the river to acceptable levels to meet the EU Water Framework Directive (WFD) requirements. A seasonal strategy for WWTP phosphorus reductions would achieve significant benefits at reduced cost. Copyright © 2014 Elsevier B.V. All rights reserved.

Substoichiometric extraction of phosphorus

International Nuclear Information System (INIS)

Shigematsu, T.; Kudo, K.

1981-01-01

A study of the substoichiometric extraction of phosphorus is described. Phosphorus was extracted in the form of ternary compounds such as ammonium phosphomolybdate, 8-hydroxyquinolinium phosphomolybdate, tetraphenylarsonium phosphomolybdate and tri-n-octylamine phosphomolybdate. Consequently, phosphorus was extracted substoichiometrically by the addition of a substoichiometric amount of molybdenum for the four phosphomolybdate compounds. On the other hand, phosphorus could be separated substoichiometrically with a substoichiometric amount of tetraphenylarsonium chloride or tri-n-octylamine. Stoichiometric ratios of these ternary compounds obtained substoichiometrically were 1:12:3 for phosphorus, molybdenum and organic reagent. The applicability of these compounds to phosphorus determination is also discussed. (author)

Sustainable use of phosphorus: a finite resource.

Science.gov (United States)

Scholz, Roland W; Ulrich, Andrea E; Eilittä, Marjatta; Roy, Amit

2013-09-01

Phosphorus is an essential element of life and of the modern agricultural system. Today, science, policy, agro-industry and other stakeholder groups are increasingly concerned about the sustainable use of this resource, given the dissipative nature of phosphorus and difficulties in assessing, evaluating, and coping with phosphorus pollution in aquatic and terrestrial systems. We argue that predictions about a forthcoming peak, followed by a quick reduction (i.e., physical phosphate rock scarcity) are unreasoned and stress that access to phosphorus (economic scarcity) is already, and may increasingly become critical, in particular for smallholders farmers in different parts of the world. The paper elaborates on the design, development, goals and cutting-edge contributions of a global transdisciplinary process (i.e. mutual learning between science and society including multiple stakeholders) on the understanding of potential contributions and risks related to the current mode of using phosphorus on multiple scales (Global TraPs). While taking a global and comprehensive view on the whole phosphorus-supply chain, Global TraPs organizes and integrates multiple transdisciplinary case studies to better answer questions which inform sustainable future phosphorus use. Its major goals are to contribute to four issues central to sustainable resource management: i) long-term management of biogeochemical cycles, in particular the challenge of closing the phosphorus cycle, ii) achieving food security, iii) avoiding environmental pollution and iv) sustainability learning on a global level by transdisciplinary processes. Copyright © 2013 Elsevier B.V. All rights reserved.

Quantitative autoradiography of semiconductor materials by means of diffused phosphorus standards

International Nuclear Information System (INIS)

Treutler, H.C.; Freyer, K.

1983-01-01

A suitable standard sample was developed and tested on the basis of phosphorus for the quantitative autoradiography of elements of interest in semiconductor technology. By the aid of silicon disks with a phosphorus concentration of 6x10 17 atomsxcm - 2 the error of the quantitative autoradiogprahic method is determined. The relative mean error of the density measurement is at best +-4%; the relative mean error of the determination of phosphorus concentration by use of an error-free standard sample is about +-15%. The method will be extended to other elements by use of this standard sample of phosphorus. (author)

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

A new model of tail diffusion of phosphorus and boron in silicon

International Nuclear Information System (INIS)

Morehead, F.F.; Lever, R.F.

1986-01-01

It is well known that high surface concentration phosphorus diffusion leads to deeply penetrating tails in its concentration profile. At 700 0 C the tail diffusivity exceeds that of low concentration phosphorus by a factor of a thousand. Less spectacular, but very significant tailing also affects boron, making the conventional models contained in commonly available process simulation programs quite inaccurate for boron diffusions with high surface concentrations. The authors show that the observed tailing can be accounted for by a model whose central assumption is the local equality of dopant and oppositely directed defect fluxes. As predicted by the model, the effect is greatest for normal processing at low temperatures for high surface concentrations. It is minimal for the high temperatures of rapid thermal annealing and unrelated to transient effects

phosphorus sorption capacity as a guide for phosphorus availability

African Journals Online (AJOL)

Prof. Adipala Ekwamu

drained, light yellowish brown, loamy sand ... Dongola 2 Akked series: Deep, dark grayish brown, clay ... energy. Statistical analysis. Data collected were statistically analysed using ANOVA of MStatc ... phosphorus sorbed versus phosphorus.

Comparison of inductively coupled plasma mass spectrometry and colorimetric determination of total and extractable phosphorus in soils

Energy Technology Data Exchange (ETDEWEB)

Ivanov, Krasimir, E-mail: kivanov1@abv.bg [Department of Chemistry, University of Agriculture, Plovdiv (Bulgaria); Zaprjanova, Penka [Tobacco and Tobacco Products Institute, Plovdiv (Bulgaria); Petkova, Milena [Department of Chemistry, University of Agriculture, Plovdiv (Bulgaria); Stefanova, Violeta; Kmetov, Veselin; Georgieva, Deyana [Department of Analytical Chemistry, Plovdiv University ' Paisii Hilendarski,' Plovdiv (Bulgaria); Angelova, Violina [Department of Chemistry, University of Agriculture, Plovdiv (Bulgaria)

2012-05-15

The most widely used method for determination of total phosphorus in soils is perchloric acid digestion, followed by a colorimetric assay to measure the concentration of P in solution. The first part of this study compares an alternative digestion method, using aqua regia (ISO 11466 and EPA Method 3052), with perchloric acid digestion procedure, and also compares inductively coupled plasma mass spectroscopy (ICP-MS) with colorimetry for the measurement of P on the basis of five internationally certified standard soils and 20 real-life soils with widely different extractability of phosphorus. The phosphorus concentration was determined by means of the reduced phosphomolybdenum blue and ICP-MS. The relationship between methods has been examined statistically. Good agreement of the results from colorimetry and ICP-MS was established for all certified soils. The microwave-assisted digestion with aqua regia was comparable, both in precision and accuracy, with the hot plate aqua regia method. The phosphorus concentration found with the HF + HClO{sub 4} digestion method was in good agreement with the certified mean values, while the superiority in extracting phosphorus, when compared to other methods, was obvious. Soil testing for plant-available phosphorus in Bulgaria and many European countries is most commonly conducted using acid Ca-lactate extraction (Egner-Riehm test) and alkaline sodium bicarbonate extraction (BDS ISO 11263:2002), based on Olsen test, followed by a colorimetric assay to measure the concentration of P in solution. The second part of this study reports the differences between Egner-Riehm test and BDS ISO 11263:2002 measured colorimetrically and by ICP-MS. Fifty soils were selected from South Bulgaria to represent a wide range of soil properties. It was established that ICP-MS consistently yielded significantly higher P concentrations than the colorimetric method in both extraction tests, and the relative differences were greatest in soils with lower

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

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).

Phosphorus availability and microbial respiration across biomes :  from plantation forest to tundra

OpenAIRE

Esberg, Camilla

2010-01-01

Phosphorus is the main limiting nutrient for plant growth in large areas of the world and the availability of phosphorus to plants and microbes can be strongly affected by soil properties. Even though the phosphorus cycle has been studied extensively, much remains unknown about the key processes governing phosphorus availability in different environments. In this thesis the complex dynamics of soil phosphorus and its availability were studied by relating various phosphorus fractions and soil ...

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

Performance of fertigation technique for phosphorus application in cotton

Directory of Open Access Journals (Sweden)

M. Aslam

2009-05-01

Full Text Available Low native soil phosphorus availability coupled with poor utilization of added phosphorus is one of the major constraints limiting the productivity of the crops. With a view of addressing this issue, field studies were conducted to compare the relative efficacy of broadcast and fertigation techniques for phosphorus application during 2005-2006 using cotton as a test crop. Two methods of phosphorus application i.e. broadcast and fertigation were evaluated using five levels of P2O5 (0, 30, 45, 60 and 75 kg P2O5 ha -1. Fertigation showed an edge over broadcast method at all levels of phosphorus application. The highest seed cotton yield was recorded with 75 kg P2O5 ha-1. Fertilizer phosphorus applied at the rate of 60 kg ha-1 through fertigation produced 3.4 tons ha-1 of seed cotton yield, which was statistically identical to 3.3 tons recorded with 75 kg ha-1 of broadcast phosphorus. Agronomic performance of phosphorus was influenced considerably by either method of fertilizer application. The seed cotton yield per kg of fertigation phosphorus was 48% higher than the corresponding broadcast application. The results of these studies showed that fertigation was the most efficient method of phosphorus application compared with the conventional broadcast application of fertilizers.

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.)

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.

Interaction between viologen-phosphorus dendrimers and α-synuclein

International Nuclear Information System (INIS)

Milowska, Katarzyna; Grochowina, Justyna; Katir, Nadia; El Kadib, Abdelkrim; Majoral, Jean-Pierre; Bryszewska, Maria; Gabryelak, Teresa

2013-01-01

In this study the interaction between viologen-phosphorus dendrimers and α-synuclein (ASN) was examined. Polycationic viologen-phosphorus dendrimers (two positive charges per viologen unit) are novel compounds with relatively unknown properties. The influence of these viologen dendrimers on ASN was tested using fluorimetric and circular dichroism methods. ASN contains four tyrosine residues; therefore, the influence of dendrimers on protein molecular conformation by measuring the changes in the ASN fluorescence in the presence of dendrimers was evaluated. The interaction of dendrimers with free L-tyrosine was also monitored. Results show that viologen-phosphorus dendrimers interact with ASN; they quenched the fluorescence of ASN as well as free tyrosine by dynamic and static ways. However, the quenching was not accompanied by modifications in the ASN secondary structure. - Highlights: ► Interaction between viologen-phosphorus dendrimers and α-synuclein (ASN) was investigated. ► Viologen-phosphorus dendrimers can quench the fluorescence of tyrosine in ASN. ► Dendrimers caused red-shift in maximum of fluorescence. ► Viologen-phosphorus dendrimers did not change the secondary structure of ASN.

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.

Total phosphorus recovery in flowback fluids after gelled hydrocarbon fracturing fluid treatments

Energy Technology Data Exchange (ETDEWEB)

Fyten, G.; Houle, P.; Taylor, R.S. [Halliburton Energy Services, Calgary, AB (Canada); Stemler, P.S. [Petro-Canada Oil and Gas Inc., Calgary, AB (Canada); Lemieux, A. [Omnicon Consultants Inc., Calgary, AB (Canada)

2006-07-01

Carbon dioxide miscible hydrocarbon fracturing fluids are used in unconventional gas reservoirs such as tight gas, shale gas, and coalbed methane. These fracturing fluids address phase trapping concerns by using oil-based fracturing fluid technology for use in reservoirs that are water sensitive. This paper addressed the problem of refinery tower fouling caused by volatile phosphorous components found in phosphate ester oil gellants. In order to address costly unplanned refinery shutdowns, a maximum 0.5 ppm volatile phosphorus in crude specification has been proposed. However, this specification is based on average concentrations of phosphorus added to the oil to gel it. The specification also falsely assumes that the oil is phosphorus free to begin with. The authors noted that refinery tower fouling is actually the result of total phosphorus throughput rather than peak concentrations at any one point. This paper focused on the total phosphorus recovery in addition to peak concentrations. It also examined what percentage of the total recovered phosphorus is in fact volatile, since this is the material that plugs the trays. The total per cent recovery of phosphorus originally added as phosphorus based gellant was examined along with the total percent recovery of volatile phosphorus as a function of total phosphorus. The phosphorus concentrations in both new and reused fracturing fluids before addition of gellants was also examined along with the potential explanations for phosphorus concentrations higher than those originally added. It was shown that the first 50 per cent of a hydraulic fracturing fluid flowback can result in recovery of greater than or less than the amount of phosphorus added to that portion of the fracturing fluid. The initial high concentrations of total and volatile phosphorus are greater than the phosphorus concentrations inherent in the system. Therefore, as flowback continues, there would be a rapid decline in the concentration of phosphorus

Rapid thermal annealing of phosphorus implanted silicon

International Nuclear Information System (INIS)

Lee, Y.H.; Pogany, A.; Harrison, H.B.; Williams, J.S.

1985-01-01

Rapid thermal annealing (RTA) of phosphorus-implanted silicon has been investigated by four point probe, Van der Pauw methods and transmission electron microscopy. The results have been compared to furnace annealing. Experiments show that RTA, even at temperatures as low as 605 deg C, results in good electrical properties with little remnant damage and compares favourably with furnace annealing

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

Radiation induced phosphorus segregation in austenitic and ferritic alloys

International Nuclear Information System (INIS)

Brimhall, J.L.; Baer, D.R.; Jones, R.H.

1984-01-01

The radiation induced surface segregation (RIS) of phosphorus in stainless steel attained a maximum at a dose of 0.8 dpa then decreased continually with dose. This decrease in the surface segregation of phosphorus at high dose levels has been attributed to removal of the phosphorus layer by ion sputtering. Phosphorus is not replenished since essentially all of the phosphorus within the irradiation zone has been segregated to the surface. Sputter removal can explain the previously reported absence of phosphorus segregation in ferritic alloys irradiated at high dosessup(1,2) (>1 dpa) since irradiation of ferritic alloys to low doses has shown measurable RIS. This sputtering phenomenon places an inherent limitation to the heavy ion irradiation technique for the study of surface segregation of impurity elements. The magnitude of the segregation in ferritics is still much less than in stainless steel which can be related to the low damage accumulation in these alloys. (orig.)

Application of modified export coefficient method on the load estimation of non-point source nitrogen and phosphorus pollution of soil and water loss in semiarid regions.

Science.gov (United States)

Wu, Lei; Gao, Jian-en; Ma, Xiao-yi; Li, Dan

2015-07-01

Chinese Loess Plateau is considered as one of the most serious soil loss regions in the world, its annual sediment output accounts for 90 % of the total sediment loads of the Yellow River, and most of the Loess Plateau has a very typical characteristic of "soil and water flow together", and water flow in this area performs with a high sand content. Serious soil loss results in nitrogen and phosphorus loss of soil. Special processes of water and soil in the Loess Plateau lead to the loss mechanisms of water, sediment, nitrogen, and phosphorus are different from each other, which are greatly different from other areas of China. In this study, the modified export coefficient method considering the rainfall erosivity factor was proposed to simulate and evaluate non-point source (NPS) nitrogen and phosphorus loss load caused by soil and water loss in the Yanhe River basin of the hilly and gully area, Loess Plateau. The results indicate that (1) compared with the traditional export coefficient method, annual differences of NPS total nitrogen (TN) and total phosphorus (TP) load after considering the rainfall erosivity factor are obvious; it is more in line with the general law of NPS pollution formation in a watershed, and it can reflect the annual variability of NPS pollution more accurately. (2) Under the traditional and modified conditions, annual changes of NPS TN and TP load in four counties (districts) took on the similar trends from 1999 to 2008; the load emission intensity not only is closely related to rainfall intensity but also to the regional distribution of land use and other pollution sources. (3) The output structure, source composition, and contribution rate of NPS pollution load under the modified method are basically the same with the traditional method. The average output structure of TN from land use and rural life is about 66.5 and 17.1 %, the TP is about 53.8 and 32.7 %; the maximum source composition of TN (59 %) is farmland; the maximum source

Organic chemistry of elemental phosphorus

International Nuclear Information System (INIS)

Milyukov, V A; Budnikova, Yulia H; Sinyashin, Oleg G

2005-01-01

The principal achievements and the modern trends in the development of the chemistry of elemental phosphorus are analysed, described systematically and generalised. The possibilities and advantages of the preparation of organophosphorus compounds directly from white phosphorus are demonstrated. Attention is focused on the activation and transformation of elemental phosphorus in the coordination sphere of transition metal complexes. The mechanisms of the reactions of white phosphorus with nucleophilic and electrophilic reagents are discussed. Electrochemical approaches to the synthesis of organic phosphorus derivatives based on white phosphorus are considered.

Defect identification for the AsGa family

International Nuclear Information System (INIS)

Overhof, H.; Spaeth, J.-M.

2003-01-01

The As Ga family consists of at least four distinctly different point defects including the technologically important EL2 defect. While the different members are easily distinguished from their MCDA spectra, the differences of the hf and shf interactions as derived from ODEPR and ODENDOR are rather small. We present ab initio calculations using the LMTO-ASA Green's function method for a variety of defect models that might be relevant for the identification of As Ga -related defects. We confirm the identification of the isolated As Ga and show that the {As Ga -X 2 } defect must be identified with the nearest-neighbor antistructure pair rather than with the {As Ga -V As } pair. For the {As Ga -X 1 } defect a distant antistructure pair is a likely candidate. For the EL2, the most important member of the As Ga family, we have not found a conclusive defect model. The recent ODENDOR data are similar to those of the distant orthorhombic {As Ga -V Ga } pair, which, however is a triple acceptor and not a donor

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 ...

A study of process-related electrical defects in SOI lateral bipolar transistors fabricated by ion implantation

Science.gov (United States)

Yau, J.-B.; Cai, J.; Hashemi, P.; Balakrishnan, K.; D'Emic, C.; Ning, T. H.

2018-04-01

We report a systematic study of process-related electrical defects in symmetric lateral NPN transistors on silicon-on-insulator (SOI) fabricated using ion implantation for all the doped regions. A primary objective of this study is to see if pipe defects (emitter-collector shorts caused by locally enhanced dopant diffusion) are a show stopper for such bipolar technology. Measurements of IC-VCE and Gummel currents in parallel-connected transistor chains as a function of post-fabrication rapid thermal anneal cycles allow several process-related electrical defects to be identified. They include defective emitter-base and collector-base diodes, pipe defects, and defects associated with a dopant-deficient region in an extrinsic base adjacent its intrinsic base. There is no evidence of pipe defects being a major concern in SOI lateral bipolar transistors.

Sargasso Sea phosphorus biogeochemistry: an important role for dissolved organic phosphorus (DOP

Directory of Open Access Journals (Sweden)

M. W. Lomas

2010-02-01

Full Text Available Inorganic phosphorus (SRP concentrations in the subtropical North Atlantic are some of the lowest in the global ocean and have been hypothesized to constrain primary production. Based upon data from several transect cruises in this region, it has been hypothesized that dissolved organic phosphorus (DOP supports a significant fraction of primary production in the subtropical North Atlantic. In this study, a time-series of phosphorus biogeochemistry is presented for the Bermuda Atlantic Time-series Study site, including rates of phosphorus export. Most parameters have a seasonal pattern, although year-over-year variability in the seasonal pattern is substantial, likely due to differences in external forcing. Suspended particulate phosphorus exhibits a seasonal maximum during the spring bloom, despite the absence of a seasonal peak in SRP. However, DOP concentrations are at an annual maximum prior to the winter/spring bloom and decline over the course of the spring bloom while whole community alkaline phosphatase activities are highest. As a result of DOP bioavailability, the growth of particles during the spring bloom occurs in Redfield proportions, though particles exported from the euphotic zone show rapid and significant remineralization of phosphorus within the first 50 m below the euphotic zone. Based upon DOP data from transect cruises in this region, the southward cross gyral flux of DOP is estimated to support ~25% of annual primary production and ~100% of phosphorus export. These estimates are consistent with other research in the subtropical North Atlantic and reinforce the hypothesis that while the subtropics may be phosphorus stressed (a physiological response to low inorganic phosphorus, utilization of the DOP pool allows production and accumulation of microbial biomass at Redfield proportions.

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.

Phosphorus use efficiency of maize: an investigation using radiotracer phosphorus (32P)

International Nuclear Information System (INIS)

Meena, S.

2017-01-01

A better understanding on the nutrient uptake and utilization by plants is essential for developing better nutrient efficient cultivars suited for optimal production. Precise information on the PUE of crops and P dynamics can be obtained with the help of radiotracer technique. To study the phosphorus acquisition and phosphorus use efficiency of added sources in maize using 32 P, a pot culture experiment was conducted in a medium P soil (21.26 kg ha -1 ). The treatments were P as Single Superphosphate, Enriched FYM with Single Superphosphate (EFYM), DAP, Nutriseed pack (SSP), Nutriseed pack (DAP). The above treatments were applied along with phosphobacteria. Totally there were ten treatments replicated four times. Phosphorus sources were tagged with 32 P (obtained as 32 P in orthophosphoric medium from the Board of Radiation and Isotope Technology) and applied as per the treatments. Radioactive 32 P in the grain and stover sample was determined using Liquid Scintillation Counter (Perkin Elmer Tricarb 2810 R). Using the data, per cent phosphorus derived from fertilizer (%Pdff), per cent phosphorus derived from soil (%Pdfs), Phosphorus Use Efficiency (PUE) and A value were determined. Application of Phosphorus (SSP, DAP, enriched FYM with SSP, Nutriseed pack (SSP) and Nutriseed pack (DAP)) along with PB increased the per cent phosphorus derived from fertilizer (% Pdff), P uptake from fertilizer and PUE. The highest PUE of 25.38 was recorded in the treatment where enriched FYM with SSP was applied along with PB. (author)

Phosphorus fertilizer and grazing management effects on phosphorus in runoff from dairy pastures.

Science.gov (United States)

Dougherty, Warwick J; Nicholls, Paul J; Milham, Paul J; Havilah, Euie J; Lawrie, Roy A

2008-01-01

Fertilizer phosphorus (P) and grazing-related factors can influence runoff P concentrations from grazed pastures. To investigate these effects, we monitored the concentrations of P in surface runoff from grazed dairy pasture plots (50 x 25 m) treated with four fertilizer P rates (0, 20, 40, and 80 kg ha(-1) yr(-1)) for 3.5 yr at Camden, New South Wales. Total P concentrations in runoff were high (0.86-11.13 mg L(-1)) even from the control plot (average 1.94 mg L(-1)). Phosphorus fertilizer significantly (P pasture biomass (P dairy pastures should be the maintenance of soil P at or near the agronomic optimum by the use of appropriate rates of P fertilizer.

Phosphorus in agricultural soils:

NARCIS (Netherlands)

Ringeval, Bruno; Augusto, Laurent; Monod, Hervé; Apeldoorn, van D.F.; Bouwman, A.F.; Yang, X.; Achat, D.L.; Chini, L.P.; Oost, van K.; Guenet, Bertrand; Wang, R.; Decharme, B.; Nesme, T.; Pellerin, S.

2017-01-01

Phosphorus (P) availability in soils limits crop yields in many regions of the World, while excess of soil P triggers aquatic eutrophication in other regions. Numerous processes drive the global spatial distribution of P in agricultural soils, but their relative roles remain unclear. Here, we

Serum Phosphorus Concentrations in the Third National Health and Nutrition Examination Survey (NHANES III)

Science.gov (United States)

de Boer, Ian H.; Rue, Tessa C.; Kestenbaum, Bryan

2011-01-01

Background Higher serum phosphorus concentrations within the normal laboratory range have been associated with cardiovascular events and mortality in large prospective cohort studies of individuals with and without kidney disease. Reasons for interindividual variation in steady-state serum phosphorus concentrations are largely unknown. Study Design Cross-sectional study. Setting & Participants 15,513 participants in the Third National Health and Nutrition Examination Survey. Predictors Demographic data, dietary intake measured by means of 24-hour dietary recall and food-frequency questionnaire, and established cardiovascular risk factors. Outcome & Measurements Serum phosphorus concentration. Results Mean serum phosphorus concentrations were significantly greater in women (+0.16 mg/dL versus men; P phosphorus and phosphorus-rich foods were associated only weakly with circulating serum phosphorus concentrations, if at all. Higher serum phosphorus levels were associated with lower calculated Framingham coronary heart disease risk scores, which are based on traditional atherosclerosis risk factors. In aggregate, demographic, nutritional, cardiovascular, and kidney function variables explained only 12% of the variation in circulating serum phosphorus concentrations. Limitations Results may differ with advanced kidney disease. Conclusions Serum phosphorus concentration is weakly related to dietary phosphorus and not related to a diverse array of phosphorus-rich foods in the general population. Factors determining serum phosphorus concentration are largely unknown. Previously observed associations of serum phosphorus concentrations with cardiovascular events are unlikely to be a result of differences in dietary intake or traditional cardiovascular risk factors. PMID:18992979

Composition Related Electrical Active Defect States of InGaAs and GaAsN

Directory of Open Access Journals (Sweden)

Arpad Kosa

2017-01-01

Full Text Available This paper discusses results of electrically active defect states - deep energy level analysis in InGaAs and GaAsN undoped semiconductor structures grown for solar cell applications. Main attention is focused on composition and growth condition dependent impurities and the investigation of their possible origins. For this purpose a widely utilized spectroscopy method, Deep Level Transient Fourier Spectroscopy, was utilized. The most significant responses of each sample labelled as InG2, InG3 and NG1, NG2 were discussed in detail and confirmed by simulations and literature data. The presence of a possible dual conduction type and dual state defect complex, dependent on the In/N composition, is reported. Beneficial characteristics of specific indium and nitrogen concentrations capable of eliminating or reducing certain point defects and dislocations are stated.

Study on the relation between uranium content and total phosphorus in some sudanese phosphate ore samples

International Nuclear Information System (INIS)

Mohammed, A.A.; Eltayeb, M.A.H.

2003-01-01

In the present work uranium content and total phosphorous were determined in 30 phosphate ore samples collected from Kurun and Uro areas in Nuba mountains in sudan. Spectrophotometry technique was used for this purpose. Uranium analysis is based on the use of nitrogen (V) acid for leaching the rock, and treatment with ammonium carbonate solution, whereby uranium (VI) is kept in solution as its carbonate complex. The ion-exchange technique was used for the recovery of uranium. Uranium was eluted from the resin with 1 M hydrochloric acid. In the elute, uranium was determined spectrophotometrically by measurement of the absorbance of the yellow uranium (VI) - 8- hydroxyquinolate complex at λ 400 nm. The total phosphorus was measured as (P 2 O 5 %) by treatment of the leach liquor with ammonium molybdate solution. The absorbance of the blue complex was measured at λ 880 nm. The results show that a limited relation is existed between uranium content and total phosphorus in phosphate samples from Kurun area, which contain 58.8 ppm uranium in average, where there are no relation is existed in phosphate samples samples from Uro area, which contain 200 ppm uranium in average

Availability for plants of phosphorus in some virgin peat samples

Directory of Open Access Journals (Sweden)

Armi Kaila

1958-01-01

Full Text Available The availability to plants of native peat phosphorus was studied by chemical methods and by a pot experiment in which three successive oat crops were grown with peat as the only source of phosphorus. The eight samples were collected from virgin peat lands. They were air-dried and ground. The samples were found to represent three different types of phosphorus condition: the first group contained relatively high amounts of inorganic phosphorus which was fairly easily available; the second group had a very high capacity to fix phosphorus which made its high quantity of inorganic phosphorus difficultly available; the third group was very poor in total and inorganic phosphorus but the latter was easily soluble and available to plants. On the basis of the capacity and intensity factors determined according to the method by Teräsvuori and also on the basis of inorganic phosphorus extractable by water fairly reliable predictions could be made of the mutual order of the samples as phosphorus supplyer to the plants in the pot experiment. In an incubation experiment at 27°C the amounts of organic phosphorus mineralized during the period of four months were in some of the samples quite marked, even 40 mg/l, and in most of the samples they corresponded to 5 to 15 per cent of the organic phosphorus. The amounts of phosphorus taken up by the oat crops under the favourable conditions of the pot experiment varied from 11 to 60 mg/l or from 20 to 120 kg/ha.

Study of Si-Ge interdiffusion with phosphorus doping

KAUST Repository

Cai, Feiyang; Anjum, Dalaver H.; Zhang, Xixiang; Xia, Guangrui

2016-01-01

Si-Ge interdiffusion with phosphorus doping was investigated by both experiments and modeling. Ge/Si1-x Ge x/Ge multi-layer structures with 0.75defects. The Fermi-enhancement factor was shown to have a relatively weak dependence on the temperature and the Ge fraction. The results are relevant to the structure and thermal processing condition design of n-type doped Ge/Si and Ge/SiGe based devices such as Ge/Si lasers.

Study of Si-Ge interdiffusion with phosphorus doping

KAUST Repository

Cai, Feiyang

2016-10-28

Si-Ge interdiffusion with phosphorus doping was investigated by both experiments and modeling. Ge/Si1-x Ge x/Ge multi-layer structures with 0.75defects. The Fermi-enhancement factor was shown to have a relatively weak dependence on the temperature and the Ge fraction. The results are relevant to the structure and thermal processing condition design of n-type doped Ge/Si and Ge/SiGe based devices such as Ge/Si lasers.

SISGR: Defect Studies of CZTSSe & Related Thin Film Photovoltaic Materials

Energy Technology Data Exchange (ETDEWEB)

Scarpulla, Michael [Univ. of Utah, Salt Lake City, UT (United States)

2017-03-30

The research objectives of this project centered around investigations of the basic properties of Cu2ZnSn(S,Se)4 especially the electronic defects in the bulk, at the interface with heterojunction partners used in solar cells, and at the polycrystalline grain boundaries. In the course of the project we addressed many specific sub-areas in 17 peer reviewed publications listed at the end of this report (2 more are also in preparation). The impact of this research is to generate basic but critical materials knowledge about this emerging alloy system that may be capable of photovoltaic efficiency on par with CdTe and CIGS but at lower cost and having the benefit of avoiding constraints on scale-up from rare and expensive elements using earth abundant elements. In the final phase of this project, Prof. Scarpulla worked with Dr. Kirstin Alberi at NREL and rigorously solved a theoretical problem that is general across all semiconductors – the prediction of point defect concentrations in the presence of excess carriers.

Towards global phosphorus security: A systems framework for phosphorus recovery and reuse options

NARCIS (Netherlands)

Cordell, D.; Rosemarin, A.; Schroder, J.J.; Smit, A.L.

2011-01-01

Human intervention in the global phosphorus cycle has mobilised nearly half a billion tonnes of the element from phosphate rock into the hydrosphere over the past half century. The resultant water pollution concerns have been the main driver for sustainable phosphorus use (including phosphorus

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

Effect of supplemented fungal phytase on performance and phosphorus availability by phosphorus-depleted juvenile rainbow trout (Oncorhynchus mykiss), and on the magnitude and composition of phosphorus waste output

DEFF Research Database (Denmark)

Dalsgaard, Anne Johanne Tang; Schøn Ekmann, K.; Pedersen, Per Bovbjerg

2009-01-01

The effect of a supplemental fungal phytase on performance and phosphorus availability by juvenile rainbow trout fed diets with a high inclusion of plant based protein and on the magnitude and composition of the waste phosphorus production was tested in a 2 × 3 factorial design at a temperature....../suspended phosphorus waste output from fish fed the phytase supplemented diet containing 0.71% available phosphorus, suggesting that the phosphorus requirement was reached at this phosphorus level. Consistent with this, there was a substantial increase in the dissolved/suspended phosphorus waste output from fish fed...... the phytase supplemented diet containing 0.81% available phosphorus, suggesting that the phosphorus requirement was exceeded in this group. This study demonstrated that phytase supplementation will be advantageous to the fish and the environment if supplemented to low-phosphorus diets containing a large share...

Positron probing of open vacancy volume of phosphorus-vacancy complexes in float-zone n-type silicon irradiated by 0.9-MeV electrons and by 15-MeV protons

Energy Technology Data Exchange (ETDEWEB)

Arutyunov, Nikolay [Department of Physics, Martin Luther University Halle (Germany); Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Institute of Ion-Plasma and Laser Technologies (Institute of Electronics), Tashkent (Uzbekistan); Emtsev, Vadim; Oganesyan, Gagik [Ioffe Physico-Technical Institute, St. Petersburg (Russian Federation); Elsayed, Mohamed [Department of Physics, Martin Luther University Halle (Germany); Faculty of Science, Department of Physics, Minia University (Egypt); Krause-Rehberg, Reinhard [Department of Physics, Martin Luther University Halle (Germany); Abrosimov, Nikolay [Leibniz Institute for Crystal Growth, Berlin (Germany); Kozlovski, Vitalii [St. Petersburg State Polytechnical University (Russian Federation)

2017-07-15

For the first time the samples, cut from the same wafer of crystals of float-zone silicon, n-FZ-Si(P) and n-FZ-Si(Bi), were subjected to irradiation with 0.9-MeV electrons and 15-MeV protons at RT for studying them by low-temperature positron annihilation lifetime spectroscopy. Measurements of Hall effect have been used for the materials characterization. The discussion is focused on the open vacancy volume (V{sub op}) of the thermally stable group-V-impurity-vacancy complexes comprising the phosphorus atoms; the bismuth-related vacancy complexes are briefly considered. The data of positron probing of PV pairs (E-centers), divacancies, and the thermally stable defects in the irradiated n-FZ-Si(P) materials are compared. Beyond a reliable detecting of the defect-related positron annihilation lifetime in the course of isochronal annealing at ∝ 500 C, the recovery of concentration of phosphorus-related shallow donor states continues up to ∝650-700 C. The open vacancy volumes V{sub op} to be characterized by long positron lifetimes Δτ{sub 2} ∝271-289 ps in (gr.-V-atom)-V{sub op} complexes are compared with theoretical data available for the vacancies, τ(V{sub 1}), and divacancies, τ(V{sub 2}). The extended semi-vacancies, 2V{sub s-ext}, and relaxed vacancies, 2V{sub inw}, are proposed as the open volume V{sub op} in (gr.-V-atom)-V{sub op} complexes. It is argued that at high annealing temperature the defect P{sub s}-V{sub op}-P{sub s} is decomposed. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

Evaluation of phosphorus sorption characteristics of soils from the ...

African Journals Online (AJOL)

The evaluation of phosphorus sorption characteristics of soils and their relation to soil properties from the Bambouto sequence of Baranka 1, Baranka 2, Femock 1 and Femock 2 has been studied. Phosphorus, an essential plant nutrient, is often not readily available to plants and this deficiency tends to limit plant growth.

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

Phosphorus effect on structure and physical properties of iron-nickel alloys

International Nuclear Information System (INIS)

Berseneva, F.N.; Kalinin, V.M.; Rybalko, O.F.

1982-01-01

The structure and properties of iron-nickel alloys (30-50 % Ni) containing from 0.02 to 0.5 wt. % P have been investigated. It has been found that phosphorus solubility in iron-nickel alloys at most purified from impurities exceeds limiting solubility values usually observed for commercial alloys. Phosphide eutectics precipitation over the grain boundaries of studied alloys occurs but with phosphorus content equal 0.45 wt. %. The 0.4 wt. % P addition in invar alloys increases saturation magnetization and the Curie point and leads to a more homogeneous structure

Influence of bread crust-derived Maillard reaction products on phosphorus balance in rats.

Science.gov (United States)

Roncero-Ramos, Irene; Delgado-Andrade, Cristina; Alonso-Olalla, Rebeca; Navarro, María Pilar

2012-10-01

Maillard reaction products (MRP) improve food palatability and are linked to some positive biological actions. However, diverse negative consequences, some related to protein damage and mineral availability, have been established. We investigated the effects of MRP, from a bread crust diet, on phosphorus bioavailability and tissue distribution in rats to determine whether these effects are related to the molecular weight of browning products. During a study period of 88 days, rats were fed either a control diet or one of the following: with bread crust as a source of MRP, or one with its soluble high molecular weight, soluble low molecular weight or insoluble fraction (bread crust, HMW, LMW and insoluble diets, respectively). In the final week, a phosphorus balance was performed, after which the animals were sacrificed and some organs removed to analyse phosphorus content. A second balance was carried out throughout the experimental period to calculate phosphorus retention. Phosphorus balance in the last week was unchanged. However, considering the whole experimental period, a trend towards improved bioavailability, significant in the HMW group, was observed. Higher phosphorus concentrations were measured in the small intestine and bone. The consumption of MRP derived from bread did not alter phosphorus retention, due to increased bioavailability, especially concerning HMW compounds. The overall phosphorus body content remained unchanged and there were no changes in the bone, its principal metabolic destination. However, MRP consumption markedly raised phosphorus levels at the digestive level, especially when consumed as isolate fractions. The slower rate of stomach emptying is assumed to be related to this effect.

III. Quantitative aspects of phosphorus excretionin ruminants

OpenAIRE

Bravo , David; Sauvant , Daniel; Bogaert , Catherine; Meschy , François

2003-01-01

International audience; Ruminant phosphorus excretion and metabolism were studied through a database. Faecal endogenous phosphorus is the main pathway of phosphorus excretion and averages 0.85 of total faecal phosphorus. The remaining 0.15 is unabsorbed dietary phosphorus. Faecal endogenous phosphorus is mainly unabsorbed phosphorus, with saliva being the major source, and is correlated to factors influencing saliva secretion (DM intake, physical dietary characteristics and dietary phosphorus...

Localization effects in the tunnel barriers of phosphorus-doped silicon quantum dots

Directory of Open Access Journals (Sweden)

T. Ferrus

2012-06-01

Full Text Available We have observed a negative differential conductance with singular gate and source-drain bias dependences in a phosphorus-doped silicon quantum dot. Its origin is discussed within the framework of weak localization. By measuring the current-voltage characteristics at different temperatures as well as simulating the tunneling rates dependences on energy, we demonstrate that the presence of shallow energy defects together with an enhancement of localization satisfactory explain our observations. Effects observed in magnetic fields are also discussed.

Phosphorus blood test

Science.gov (United States)

... page: //medlineplus.gov/ency/article/003478.htm Phosphorus blood test To use the sharing features on this page, please enable JavaScript. The phosphorus blood test measures the amount of phosphate in the blood. ...

A Frontal Attack on Limiting Defects in GaN

National Research Council Canada - National Science Library

Morkoc, Hadis

2002-01-01

GaN community, particularly under the leadership of Drs. Wood, Win, and Litton, recognized that it is imperative that the extended, and point defects in GaN and related materials, and the mechanisms for their formation are understood...

Kinetics of cluster-related defects in silicon sensors irradiated with monoenergetic electrons

Science.gov (United States)

Radu, R.; Pintilie, I.; Makarenko, L. F.; Fretwurst, E.; Lindstroem, G.

2018-04-01

This work focuses on the kinetic mechanisms responsible for the annealing behavior of radiation cluster-related defects with impact on the electrical performance of silicon sensors. Such sensors were manufactured on high resistivity n-type standard float-zone (STFZ) and oxygen enriched float-zone (DOFZ) material and had been irradiated with mono-energetic electrons of 3.5 MeV energy and fluences of 3 × 1014 cm-2 and 6 × 1014 cm-2. After irradiation, the samples were subjected either to isochronal or isothermal heat treatments in the temperature range from 80 °C to 300 °C. The specific investigated defects are a group of three deep acceptors [H(116 K), H(140 K), and H(152 K)] with energy levels in the lower half of the band gap and a shallow donor E(30 K) with a level at 0.1 eV below the conduction band. The stability and kinetics of these defects at high temperatures are discussed on the basis of the extracted activation energies and frequency factors. The annealing of the H defects takes place similarly in both types of materials, suggesting a migration rather than a dissociation mechanism. On the contrary, the E(30 K) defect shows a very different annealing behavior, being stable in STFZ even at 300 °C, but annealing-out quickly in DOFZ material at temperatures higher than 200 °C , with a high frequency factor of the order of 1013 s-1. Such a behavior rules out a dissociation process, and the different annealing behavior is suggested to be related to a bistable behavior of the defect.

Phosphorus Processing—Potentials for Higher Efficiency

Directory of Open Access Journals (Sweden)

Ludwig Hermann

2018-05-01

Full Text Available In the aftermath of the adoption of the Sustainable Development Goals (SDGs and the Paris Agreement (COP21 by virtually all United Nations, producing more with less is imperative. In this context, phosphorus processing, despite its high efficiency compared to other steps in the value chain, needs to be revisited by science and industry. During processing, phosphorus is lost to phosphogypsum, disposed of in stacks globally piling up to 3–4 billion tons and growing by about 200 million tons per year, or directly discharged to the sea. Eutrophication, acidification, and long-term pollution are the environmental impacts of both practices. Economic and regulatory framework conditions determine whether the industry continues wasting phosphorus, pursues efficiency improvements or stops operations altogether. While reviewing current industrial practice and potentials for increasing processing efficiency with lower impact, the article addresses potentially conflicting goals of low energy and material use as well as Life Cycle Assessment (LCA as a tool for evaluating the relative impacts of improvement strategies. Finally, options by which corporations could pro-actively and credibly demonstrate phosphorus stewardship as well as options by which policy makers could enforce improvement without impairing business locations are discussed.

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.

Rapid photometric determination of phosphorus in iron ores and related materials as phosphomolybdenum-blue.

Science.gov (United States)

Bhargava, O P; Gmitro, M

1984-04-01

A rapid, simple and accurate method for determining phosphorus photometrically in iron ores and related materials, obviating the use of perchloric acid, is described. The sample is fused with sodium peroxide in a zirconium crucible and the melt dissolved in hydrochloric acid. The molybdenum-blue complex is developed by the addition of ammonium molybdate and hydrazine sulphate and the absorbance is measured at 725 nm. The range of the method is from 0.005 to 1.0% P. A batch of 6 samples can be analysed in about 2 hr.

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

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

Sources and transport of phosphorus to rivers in California and adjacent states, U.S., as determined by SPARROW modeling

Science.gov (United States)

Domagalski, Joseph L.; Saleh, Dina

2015-01-01

The SPARROW (SPAtially Referenced Regression on Watershed attributes) model was used to simulate annual phosphorus loads and concentrations in unmonitored stream reaches in California, U.S., and portions of Nevada and Oregon. The model was calibrated using de-trended streamflow and phosphorus concentration data at 80 locations. The model explained 91% of the variability in loads and 51% of the variability in yields for a base year of 2002. Point sources, geological background, and cultivated land were significant sources. Variables used to explain delivery of phosphorus from land to water were precipitation and soil clay content. Aquatic loss of phosphorus was significant in streams of all sizes, with the greatest decay predicted in small- and intermediate-sized streams. Geological sources, including volcanic rocks and shales, were the principal control on concentrations and loads in many regions. Some localized formations such as the Monterey shale of southern California are important sources of phosphorus and may contribute to elevated stream concentrations. Many of the larger point source facilities were located in downstream areas, near the ocean, and do not affect inland streams except for a few locations. Large areas of cultivated land result in phosphorus load increases, but do not necessarily increase the loads above those of geological background in some cases because of local hydrology, which limits the potential of phosphorus transport from land to streams.

Measurement of the relative afferent pupillary defect in retinal detachment.

Science.gov (United States)

Bovino, J A; Burton, T C

1980-07-01

A swinging flashlight test and calibrated neutral density filters were used to quantitate the depth of relative afferent pupillary defects in ten patients with retinal detachment. Postoperatively, the pupillary responses returned to normal in seven of nine patients with anatomically successful surgery.

Surface modification effects on defect-related photoluminescence in colloidal CdS quantum dots.

Science.gov (United States)

Lee, TaeGi; Shimura, Kunio; Kim, DaeGwi

2018-05-03

We investigated the effects of surface modification on the defect-related photoluminescence (PL) band in colloidal CdS quantum dots (QDs). A size-selective photoetching process and a surface modification technique with a Cd(OH)2 layer enabled the preparation of size-controlled CdS QDs with high PL efficiency. The Stokes shift of the defect-related PL band before and after the surface modification was ∼1.0 eV and ∼0.63 eV, respectively. This difference in the Stokes shifts suggests that the origin of the defect-related PL band was changed by the surface modification. Analysis by X-ray photoelectron spectroscopy revealed that the surface of the CdS QDs before and after the surface modification was S rich and Cd rich, respectively. These results suggest that Cd-vacancy acceptors and S-vacancy donors affect PL processes in CdS QDs before and after the surface modification, respectively.

Few-layer black phosphorus nanoparticles.

Science.gov (United States)

Sofer, Zdenek; Bouša, Daniel; Luxa, Jan; Mazanek, Vlastimil; Pumera, Martin

2016-01-28

Herein, black phosphorus quantum dots and nanoparticles of a few layer thickness were prepared and characterized using STEM, AFM, dynamic light scattering, X-ray photoelectron spectroscopy, X-ray diffraction, Raman spectroscopy and photoluminescence. Impact electrochemistry of the induvidual black phosphorus nanoparticles allows their size determination. The centrifugation of colloidal black phosphorus nanoparticles allowed separation of quantum dots with sizes up to 15 nm. These black phosphorus nanoparticles exhibit a large band gap and are expected to find a wide range of applications from semiconductors to biomolecule tags. The use of black phosphorus nanoparticles for vapour sensing was successfully demonstrated.

The Spatial-temperal Distribution of Phosphorus Species and the Main Factors Influencing on Phosphorus Transportation in Middle Reaches of the Yarlung Zangbo River, China

Science.gov (United States)

Pu, X.; An, R.; Li, R.; Huang, W.; Li, J.

2017-12-01

The objectives of the current study are to investigate the spatial, temperal variation of phisphorus (P) fraction in middle reaches of the Yarlung Zangbo River of China. Samples were collected in April (dry season), August (wet season), and Octber (normal season) along with the middle reaches from Lazi site to Nuxia sitewhich which is about 1000km long. Sequential extraction were applied to determine the forms of phosphorus in suspended particles and to assess the potential bioavailability of particulate P. The results indicated that the distribution of suspended particle size inflenced not only the total phosphorus concentration, but also the proportions of different forms of phosphorus. The exchangeable phosphorus (Ex-P), Fe-bound-P, Ca-bound-P were the most aboundant forms and the highest proportions of total P. The total P concentrations were closely relative to the concentration of suspended particles. According to the characteristics of suspended particles in the Yarlung Zangbo River, the relationship between the suspended particles size and species of phosphorus was established though statistical analysis. The Ex-P increased with the decreasing of suspended particulate size. The content of bioavailable particulate phosphorus varied greatly with the proportions of particulate size. In genral, the higher the proportion of smaller particle size, the higher the content of bioavailable phosphorus. The main factors which affect the phosphorus transportation in Yarlung Zangbo River had also been discussed.

The challenge of controlling phosphorus in chronic kidney disease.

Science.gov (United States)

Cannata-Andía, Jorge B; Martin, Kevin J

2016-04-01

The pathogenesis and management of chronic kidney disease-mineral bone disorders (CKD-MBD) has experienced major changes, but the control of serum phosphorus at all stages of CKD still seems to be a key factor to improve clinical outcomes. High serum phosphorus is the most important uremia-related, non-traditional risk factor associated with vascular calcification in CKD patients and in the general population. Phosphorus may also be one of the key elements linking vascular calcification with low bone turnover. The main hormones and factors that contribute to the kidney regulation of phosphorus and calcium include parathyroid hormone, FGF-23, klotho and 1,25-dihydroxyvitamin D (1,25(OH)2D). Serum phosphorus did not start rising until CKD 3b in contrast with the earlier changes observed with fibroblast growth factor-23 (FGF-23), Klotho, calcitriol and parathyroid hormone (PTH). Despite FGF-23 and PTH having synergic effects regarding phosphorus removal, they have opposite effects on 1,25(OH)2D3. At the same stages of CKD in which phosphorus retention appears to occur, calcium retention also occurs. As phosphorus accumulation is associated with poor outcomes, an important question without a clear answer is at which level-range should serum phosphorus be maintained at different stages of CKD to improve clinical outcomes. There are four main strategies to manage phosphate homeostasis; phosphorus dietary intake, administration of phosphate binder agents, effective control of hyperparathyroidism and to ensure in the CKD 5D setting, an adequate scheme of dialysis. Despite all the available strategies, and the introduction of new phosphate binder agents in the market, controlling serum phosphorus remains challenging, and hyperphosphatemia continues to be extremely common in CKD 5 patients. Furthermore, despite phosphate binding agents having proved to be effective in reducing serum phosphorus, their ultimate effects on clinical outcomes remain controversial. Thus, we still

Dietary phosphorus acutely impairs endothelial function.

Science.gov (United States)

Shuto, Emi; Taketani, Yutaka; Tanaka, Rieko; Harada, Nagakatsu; Isshiki, Masashi; Sato, Minako; Nashiki, Kunitaka; Amo, Kikuko; Yamamoto, Hironori; Higashi, Yukihito; Nakaya, Yutaka; Takeda, Eiji

2009-07-01

Excessive dietary phosphorus may increase cardiovascular risk in healthy individuals as well as in patients with chronic kidney disease, but the mechanisms underlying this risk are not completely understood. To determine whether postprandial hyperphosphatemia may promote endothelial dysfunction, we investigated the acute effect of phosphorus loading on endothelial function in vitro and in vivo. Exposing bovine aortic endothelial cells to a phosphorus load increased production of reactive oxygen species, which depended on phosphorus influx via sodium-dependent phosphate transporters, and decreased nitric oxide production via inhibitory phosphorylation of endothelial nitric oxide synthase. Phosphorus loading inhibited endothelium-dependent vasodilation of rat aortic rings. In 11 healthy men, we alternately served meals containing 400 mg or 1200 mg of phosphorus in a double-blind crossover study and measured flow-mediated dilation of the brachial artery before and 2 h after the meals. The high dietary phosphorus load increased serum phosphorus at 2 h and significantly decreased flow-mediated dilation. Flow-mediated dilation correlated inversely with serum phosphorus. Taken together, these findings suggest that endothelial dysfunction mediated by acute postprandial hyperphosphatemia may contribute to the relationship between serum phosphorus level and the risk for cardiovascular morbidity and mortality.

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

Secondary defects in non-metallic solids

International Nuclear Information System (INIS)

Ashbee, K.H.G.; Hobbs, L.W.

1977-01-01

This paper points out features of secondary defect formation which are peculiar to non-metallic solids (excluding elemental semiconductors). Most of the materials of interest are compounds of two or more (usually more or less ionic) atomic species, and immediate consequence of which is a need to maintain both stoichiometry (or accommodate non-stoichiometry) and order. Primary defects in these solids, whether produced thermally, chemically or by irradiation, seldom are present or aggregate in exactly stoichiometric proportions, and the resulting extending defect structures can be quite distinct from those found in metallic solids. Where stoichiometry is maintained, it is often convenient to describe extended defects in terms of alterations in the arrangement of 'molecular' units. The adoption of this procedure enables several novel features of extended defect structures in non-metals to be explained. There are several ways in which a range of non-stoichiometry can be accommodated, which include structural elimination of point defects, nucleation of new coherent phases of altered stoichiometry, and decomposition. (author)

Characterisation of point defects in SiC by microscopic optical spectroscopy

International Nuclear Information System (INIS)

Evans, G.A.

2001-09-01

C atom with the nearest Si atom. A new centre that is common to 4H, 6H and 15R-SiC has been investigated. The dominant component of this centre is measured at 673nm, 764nm and 766nm in 4H, 6H and 15R-SiC respectively and are collectively known as the B1 centre. The centres exhibit an intermediate irradiation voltage threshold value that is approximately mid-way between the threshold associated with the generation of isolated C and Si vacancies. It is likely that a C-Si dumbbell split interstitial complex would be generated at these voltages and this is consistent with the two-fold splitting exhibited by all components of the B1 centre in 13 C 6H-SiC material. Equivalent features to the alphabet lines in 4H-SiC and the neutral silicon vacancy (V Si 0 ) related features in 4H and 6H-SiC have been investigated in 4H, 6H and 15R-SiC polytypes. The 'equivalent' alphabet lines exhibit virtually identical characteristics in all polytypes that are consistent with the proposed isoelectronic natures of the defect centres. Considerable spectral variety was found in the energy range associated with the V Si 0 luminescence with the intermittent appearance of additional features attributed to regions with a high density of stacking faults. It has been proposed that remnant electric Fields, perturbations to the Fermi level and intrinsic stress are responsible for the spatial variations in the energy and intensity exhibited by some centres. (author)

Neutron activation determination of phosphorus in semiconductor materials

International Nuclear Information System (INIS)

Verevkin, G.V.; Gil'bert, Eh.N.; Gol'dshtejn, M.M.; Yudelevich, I.G.; Yurchenko, V.K.

1976-01-01

The solvent extraction of molybdophosphoric acid (MPA) with benzene and dichloroethane solutions of dioctylsulphoxide has been studied. A neutron-activation method has been worked out of determining phosphorus in semiconductor silicon, high purity gallium, and homoepitaxial films of gallium arsenide. The method is based on separation of radiochemically pure phosphorus in the form of MPA by extraction with 0.2 M solution of dioctylsulphoxide in benzene and measurement of 32 P activity on a liquid scintillation spectrometer. The method makes it possible to determine phosphorus in the materials enumerated with a limit of detection of 1.9x10 -10 g and a relative standard deviation of not more than 0.05

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

Atomic structure of surface defects in alumina studied by dynamic force microscopy: strain-relief-, translation- and reflection-related boundaries, including their junctions

International Nuclear Information System (INIS)

Simon, G H; König, T; Heinke, L; Lichtenstein, L; Heyde, M; Freund, H-J

2011-01-01

We present an extensive atomic resolution frequency modulation dynamic force microscopy study of ultrathin aluminium oxide on a single crystalline NiAl(110) surface. One-dimensional surface defects produced by domain boundaries have been resolved. Images are presented for reflection domain boundaries (RDBs), four different types of antiphase domain boundaries, a nucleation-related translation domain boundary and also domain boundary junctions. New structures and aspects of the boundaries and their network are revealed and merged into a comprehensive picture of the defect arrangements. The alumina film also covers the substrate completely at the boundaries and their junctions and follows the structural building principles found in its unit cell. This encompasses square and rectangular groups of surface oxygen sites. The observed structural elements can be related to the electronic signature of the boundaries and therefore to the electronic defects associated with the boundaries. A coincidence site lattice predicted for the RDBs is in good agreement with experimental data. With Σ = 19 it can be considered to be of low-sigma type, which frequently coincides with special boundary properties. Images of asymmetric RDBs show points of good contact alternating with regions of nearly amorphous disorder in the oxygen sublattice. (paper)

Speciation of phosphorus in Lake Dang of Ngaoundere-Cameroon.

Science.gov (United States)

Bertrand, Noumi Guy; Marie, Sieliechi Joseph; Fidèle, Fabane; Jean-Marie, Dangwang Dikdim

2015-02-01

In this study, we investigated the nature of phosphate phase present in sediment of Lake Dang. The phosphate speciation was determined by sequential extraction method. The concentration of phosphate in solution was measured by the ammonium molybdate method with ascorbic acid as the reducing agent. Water and sediment (surface and bottom) were sampled at eight points around the lake by taking into account activities around the lake during dry and rainy seasons. The results showed five forms of phosphorus presents in the sediments. The rank order obtained was Res-P phosphorus (P-L + P-Ca + P-Fe) than organic phase. The average phosphorus (P) content was 133, 86, and 52 μg g(-1) for the surface layer (A, 0-5 cm), medium layer (B, 5-10 cm), and bottom layer (C, 10-15 cm), respectively. This P-content depletion with depth can be explained mainly by oxygen depletion with depth which enhance P desorption. Except P-L form, the P contents were higher in rainy season compared to the dry season. The results of principal component analysis indicate that inorganic phosphorus (P-L + P-Ca + P-Fe) were linked and were provided mainly by car-washing. It appears clearly that phosphorus content vary significantly during the seasons. These results showed also that the amount of (P-Fe) is higher than the others whatever the season. This P form is easily labile and bioavailable which suggest that it can unfortunately enhance greatly the eutrophication of Lake Dang.

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.

Effect of phosphorus on hot ductility of high purity iron

International Nuclear Information System (INIS)

Abiko, K.; Liu, C.M.; Ichikawa, M..; Suenaga, H.; Tanino, M.

1995-01-01

Tensile tests on high purity Fe-P alloys with 0, 0.05 and 0.1 mass%P were carried out at temperatures between 300 K and 1073 K to clarify the intrinsic effect of phosphorus on the mechanical properties of iron at elevated temperatures. Microstructures of as-quenched, interrupted and ruptured specimens were observed. Experimental results show that the addition of phosphorus causes a remarkable increase in proof stress of high purity iron at 300 K, but the increase in proof stress by phosphorus decreases with increasing test temperature. The strengthening effect of phosphorus reduces to zero at 1073 K. High purity iron and Fe-P alloys rupture at almost 100% reduction in area at the whole test temperatures. However, Fe-P alloys show much larger elongation at test temperatures above 773 K than high purity iron. The increased elongation of high purity iron by addition of phosphorus was shown to be related to the effect of phosphorus on dynamic recovery and recrystallization of iron as its intrinsic effect. (orig.)

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

The unitarity defect of the S-matrix and statistical multistep direct nuclear processes

International Nuclear Information System (INIS)

Hussein, M.S.

1986-09-01

A relation is derived which connects the unitarity defect function S + S-1 with the imaginary part of the absorptive potential responsible for the nuclear scattering. The concept of angle-dependent reaction cross-section is introduced for the purpose. A similar relation is also obtained for the equivalent quantity S + -S -1 . Several applications to nucler scattering are made, and possible relevance of this unitarity defect relation to statistical coupled channels theories of preequilibrium reactions is pointed out and discussed. (Author) [pt

Global relationships between phosphorus and chlorophyll-a in oxbow lakes

Science.gov (United States)

Belcon, A. U.; Bernhardt, E. S.; Fritz, S. C.; Baker, P. A.

2011-12-01

Traditional limnological studies have focused on extant, large and deep bodies of fresh water. For over 70 years a strong positive relationship between sestonic chlorophyll-a (Chl-a) and total phosphorus (TP) has been established in temperate lakes with phosphorus generally viewed as the most limiting factor to productivity (Deevey 1940, Schindler 1977). Over the last few decades however, investigations have expanded to include the examination of shallow lakes, particularly in terms of water quality, nutrient content and regime shifts between stable alternate states. Most of these studies, however, have focused on northern, high latitude regions where the lakes are typically postglacial, isolated and fed by small streams. Relatively little work has been done on oxbow lakes which are floodplain lakes and are semi or permanently connected to the river. Oxbow lakes have been shown to serve several important ecologic and economic functions including nurseries for young fish, feeding grounds for top aquatic predators and increasing the biodiversity of the landscape particularly in tropical regions of the world where high precipitation and large rivers have produced thousands of oxbow lakes. In many developing countries oxbow lakes are an important source of revenue through fishing. This study examined the relationship between nutrients and productivity in oxbow lakes globally through a wide-spread literature synthesis. Four hundred and twenty nine oxbow lakes were represented by 205 data points while 285 data points represented 156 non-floodplain lakes. Despite differences in latitude, lake size and climate we find that oxbow lakes globally have a significantly less steep slope in their TP/Chl relationship than non-floodplain lakes do indicating that the same amount of sestonic phosphorus results in lower productivity. Oxbow lakes (TP/Chl): r = 0.7676, slope = 0.7257, Non-floodplain lakes (TP/Chl): r = 0.8096, slope = 1.1309. We theorize that their connection to the

Phosphorus in Agriculture : 100 % Zero

NARCIS (Netherlands)

Schnug, Ewald; De Kok, Luit J.

2016-01-01

Phosphorus is essential for all living organisms, reserves in geogenic deposits are finite, and phosphorus nutrient mining and oversupply are common phenomenons on agricultural soils. Only if the agricultural phosphorus cycle can be closed and the fertilized nutrient been utilized completely,

Relation between the concentration of defects and the temperature on a crystal

Energy Technology Data Exchange (ETDEWEB)

Adorno, A T.V.; Cilense, M [UNESP, Araraquara (Brazil). Inst. de Quimica; Garlipp, W [Sao Paulo Univ., Sao Carlos (Brazil). Escola de Engenharia

1982-01-01

Following the basic thermodynamics principles, the relation between the concentration of defects and the temperature on a crystal was established. In the case of vacancies, the relation between the changes in the resistivity and the absolute quench temperature was also obtained.

Phosphorus flows and balances of the European Union Member States

Energy Technology Data Exchange (ETDEWEB)

Dijk, Kimo C. van, E-mail: kimo.vandijk@wur.nl [Department of Soil Quality, Wageningen University and Research Centre, P.O. Box 47, 6700 AA, Wageningen (Netherlands); Lesschen, Jan Peter, E-mail: janpeter.lesschen@wur.nl [Department of Soil Quality, Wageningen University and Research Centre, P.O. Box 47, 6700 AA, Wageningen (Netherlands); Oenema, Oene, E-mail: oene.oenema@wur.nl [Department of Soil Quality, Wageningen University and Research Centre, P.O. Box 47, 6700 AA, Wageningen (Netherlands); Alterra, Wageningen University and Research Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands)

2016-01-15

Global society faces serious “phosphorus challenges” given the scarcity, essentiality, unequal global distribution and, at the same time, regional excess of phosphorus (P). Phosphorus flow studies can be used to analyze these challenges, providing insight into how society (re)uses and loses phosphorus, identifying potential solutions. Phosphorus flows were analyzed in detail for EU-27 and its Member States. To quantify food system and non-food flows, country specific data and historical context were considered. The sectors covered were crop production (CP), animal production (AP), food processing (FP), non-food production (NF) and consumption (HC). The results show that the EU-27 imported 2392 Gg P in 2005, half of which accumulated in agricultural soils (924 Gg) and half was lost as waste (1217 Gg). Net accumulation was 4.9 kg P/ha/year ranging between + 23.2 (Belgium) and − 2.8 (Slovakia). From the system losses, 54% was lost from HC in diverse waste flows and 28% from FP, mainly through incinerated slaughter residues. The largest HC losses (655 Gg) were wastewater (55%), food waste (27%), and pet excreta (11%). Phosphorus recycling rates were 73% in AP, 29% in FP, 21% in HC and ~ 0% in NF. The phosphorus use efficiencies showed that, relative to sector input, about 70% was taken up by crops (CP), 24% was retained in animals (AP), 52% was contained in food products (FP), 76% was stored in non-food materials (NF), and 21% was recycled (HC). Although wide-ranging variation between countries, generally phosphorus use in EU-27 was characterized by relatively (1) large dependency on (primary) imports, (2) long-term accumulation in agricultural soils, especially in west European countries, (3) leaky losses throughout entire society, especially emissions to the environment and sequestered waste, (4) little recycling with the exception of manure, and (5) low use efficiencies, because of aforementioned issues, providing ample opportunities for improvement

Phosphorus flows and balances of the European Union Member States

International Nuclear Information System (INIS)

Dijk, Kimo C. van; Lesschen, Jan Peter; Oenema, Oene

2016-01-01

Global society faces serious “phosphorus challenges” given the scarcity, essentiality, unequal global distribution and, at the same time, regional excess of phosphorus (P). Phosphorus flow studies can be used to analyze these challenges, providing insight into how society (re)uses and loses phosphorus, identifying potential solutions. Phosphorus flows were analyzed in detail for EU-27 and its Member States. To quantify food system and non-food flows, country specific data and historical context were considered. The sectors covered were crop production (CP), animal production (AP), food processing (FP), non-food production (NF) and consumption (HC). The results show that the EU-27 imported 2392 Gg P in 2005, half of which accumulated in agricultural soils (924 Gg) and half was lost as waste (1217 Gg). Net accumulation was 4.9 kg P/ha/year ranging between + 23.2 (Belgium) and − 2.8 (Slovakia). From the system losses, 54% was lost from HC in diverse waste flows and 28% from FP, mainly through incinerated slaughter residues. The largest HC losses (655 Gg) were wastewater (55%), food waste (27%), and pet excreta (11%). Phosphorus recycling rates were 73% in AP, 29% in FP, 21% in HC and ~ 0% in NF. The phosphorus use efficiencies showed that, relative to sector input, about 70% was taken up by crops (CP), 24% was retained in animals (AP), 52% was contained in food products (FP), 76% was stored in non-food materials (NF), and 21% was recycled (HC). Although wide-ranging variation between countries, generally phosphorus use in EU-27 was characterized by relatively (1) large dependency on (primary) imports, (2) long-term accumulation in agricultural soils, especially in west European countries, (3) leaky losses throughout entire society, especially emissions to the environment and sequestered waste, (4) little recycling with the exception of manure, and (5) low use efficiencies, because of aforementioned issues, providing ample opportunities for improvement

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)

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.)

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.

Phosphorus poisoning in waterfowl

Science.gov (United States)

Coburn, D.R.; DeWitt, J.B.; Derby, J.V.; Ediger, E.

1950-01-01

Black ducks and mallards were found to be highly susceptible to phosphorus poisoning. 3 mg. of white phosphorus per kg. of body weight given in a single dose resulted in death of a black duck in 6 hours. Pathologic changes in both acute and chronic poisoning were studied. Data are presented showing that diagnosis can be made accurately by chemical analysis of stored tissues in cases of phosphorus poisoning.

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

Theoretical study of defect properties in metals

International Nuclear Information System (INIS)

Sindzingre, P.

1987-01-01

Several characteristic properties (formation and migration enthalpies and volumes, dipole tensors, effects on shear elastic constants) of several point defects (vacancy, divacancy, interstitial, di-interstitial) in different metals: f.c.c. metals (Al, Cu, Ag, Au), h.c.p. metals (Be, Mg, Zn, Cd, Na, Co, Ti, Zr), b.c.c. metals (Li, Na, K, Rb, Cs) have been calculated. The calculated properties are evaluated from static computations performed with pair potentials derived from pseudo-potential theory (for simple or noble metals) or deduced empirically. Results are compared with available experimental data with previous theoretical works. The first part of this work where we have studied point defects properties in f.c.c. metals lead us to suggest a more convincing interpretation of X-ray scattering and elastic relation measurements concerning interstitials in Al and Cu, and a new interpretation for X-ray scattering measurements concerning di-interstitials in Al. In the second part, devoted to h.c.p. metals we are brought to propose for each studied metal the interstitial configurations which yield the best agreement with experimental results. The third part, devoted to the study of point defects in alkalin b.c.c. metals lead us to interpret self-diffusion in these metals with the assumption of a simultaneous contribution of monovacancies, divacancies and interstitials [fr

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

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.

Effect of phosphorus sources on phosphorus and nitrogen utilization by three sweet potato cultivars

International Nuclear Information System (INIS)

Montanez, A.; Zapata, F.; Kumarasinghe, K.S.

1996-01-01

A greenhouse experiment was conducted at the FAO/IAEA Agriculture and Biotechnology Laboratory in Seibersdorf, Austria using three sweet potato cultivars, TIS 2, TIS 3053 and TIS 1487. The three sweet potato cultivars were grown at two levels of phosphorus (0 kg P/kg soil and 60 kg P/kg soil). The fertilizer treatments consisted of two sources of phosphorus, Gafza rock Phosphate and triple super phosphate with 14.19 and 19.76% total phosphorus, respectively. 15 N labelled urea was used to study the nitrogen recovery in tubers from the applied nitrogen fertilizer. The results from these preliminary studies indicate that there is considerable genotypic variation among cultivars in the efficiency with which phosphorus and nitrogen are taken up and used to produce biomass. Their response to different sources of phosphorus are also variable. TIS-2 and TIS-1487 have a greater ability to absorb phosphorus from Gafza rock phosphate and produce higher tube yields indicating their greater potential for using alternative sources of natural phosphate fertilizers more effectively. Gafza rock phosphate also increased accumulation of nitrogen in TIS-1487, a characteristic which will place this cultivar at an advantage when growing in soils low in nitrogen. On an overall basis taking into account tuber yield, phosphorus use efficiency, and nitrogen use efficiency, TIS-2 may be considered the better candidate for introduction into soils poor in resources particularly phosphorus. This study was conducted with a limited number of cultivars due to limitation in the availability of germplasma. In spite of this, the differences in their abilities for phosphorus and nitrogen uptake and use are clearly visible which justifies large scale screening experiments using a broader germplasm base, in the future. (author). 14 refs, 1 fig., 3 tabs

Effect of phosphorus sources on phosphorus and nitrogen utilization by three sweet potato cultivars

Energy Technology Data Exchange (ETDEWEB)

Montanez, A; Zapata, F [FAO/IAEA Agriculture and Biotechnology Lab., Seibersdorf (Austria). Soils Science Unit; Kumarasinghe, K S [Joint FAO/IAEA Div. of Nuclear Techniques in Food and Agriculture, Vienna (Austria). Soil Fertility, Irrigation and Crop Production Section

1996-07-01

A greenhouse experiment was conducted at the FAO/IAEA Agriculture and Biotechnology Laboratory in Seibersdorf, Austria using three sweet potato cultivars, TIS 2, TIS 3053 and TIS 1487. The three sweet potato cultivars were grown at two levels of phosphorus (0 kg P/kg soil and 60 kg P/kg soil). The fertilizer treatments consisted of two sources of phosphorus, Gafza rock Phosphate and triple super phosphate with 14.19 and 19.76% total phosphorus, respectively. {sup 15}N labelled urea was used to study the nitrogen recovery in tubers from the applied nitrogen fertilizer. The results from these preliminary studies indicate that there is considerable genotypic variation among cultivars in the efficiency with which phosphorus and nitrogen are taken up and used to produce biomass. Their response to different sources of phosphorus are also variable. TIS-2 and TIS-1487 have a greater ability to absorb phosphorus from Gafza rock phosphate and produce higher tube yields indicating their greater potential for using alternative sources of natural phosphate fertilizers more effectively. Gafza rock phosphate also increased accumulation of nitrogen in TIS-1487, a characteristic which will place this cultivar at an advantage when growing in soils low in nitrogen. On an overall basis taking into account tuber yield, phosphorus use efficiency, and nitrogen use efficiency, TIS-2 may be considered the better candidate for introduction into soils poor in resources particularly phosphorus. This study was conducted with a limited number of cultivars due to limitation in the availability of germplasma. In spite of this, the differences in their abilities for phosphorus and nitrogen uptake and use are clearly visible which justifies large scale screening experiments using a broader germplasm base, in the future. (author). 14 refs, 1 fig., 3 tabs.

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

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

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

Phosphorus containing sintered alloys (review)

International Nuclear Information System (INIS)

Muchnik, S.V.

1984-01-01

Phosphorus additives are considered for their effect on the properties of sintered alloys of different applications: structural, antifriction, friction, magnetic, hard, superhard, heavy etc. Data are presented on compositions and properties of phosphorus-containing materials produced by the powder metallurgy method. Phosphorus is shown to be an effective activator of sintering in some cases. When its concentration in the material is optimal it imparts the material such properties as strength, viscosity, hardness, wear resistance. Problems concerning powder metallurgy of amorphous phosphorus-containing alloys are reported

Phosphorus and the dairy cow

OpenAIRE

Ekelund, Adrienne

2003-01-01

The general aim of the present work was to investigate phosphorus balance in the dairy cow, with reference to the amount and source of phosphorus. Furthermore, biochemical bone markers were used to study the bone turnover during the lactation and dry period. Phosphorus is located in every cell of the body and has more known functions than any other mineral element in the animal body. Phosphorus is also an important constituent of milk, and is therefore required in large amounts in a high yiel...

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

Fertilizer phosphorus in some Finnish soils

Directory of Open Access Journals (Sweden)

Armi Kaila

1961-01-01

Full Text Available In the present paper it is tried to trace the fate of fertilizer phosphorus in soil by comparing the analyses of soils from treated and untreated plots of field trials. This indirect approach cannot be expected to provide exact values, but it is likely to give an approximate answer. The results reported above do not in any marked degree change our present conception of the forms in which fertilizer phosphorus accumulates in soils. In the acid soils studied (pH 4—6.4 in 0.02 N CaCl2 superphosphate tended to increase the fractions which were extracted by NH4F or NaOH. Hyperphosphate phosphorus was mostly found in the acid-soluble fraction. During a longer period of dressing with phosphate an increase in the organic phosphorus content of a peat soil could be detected. In the incubation experiments the mineralization of organic phosphorus occurred at a higher rate in the samples from the plots treated with superphosphate than in those from the untreated one. It might be supposed that the organic phosphorus mineralized mainly originated from the plant residues. It seems that the fractionation method developed by CHANG and JACKSON (4 for the estimation of discrete forms of soil phosphorus is not quite satisfactory for tracing the fertilizer phosphorus in soils recently dressed with phosphates. In particular, it may be fallacious to conclude that the fraction extracted by NH4F would only represent phosphorus bound to aluminium and its compounds. At least in the absence of soil, a large part of phosphorus in dicalcium phosphate dihydrate falls into this fraction, and also a small amount of hyperphosphate phosphorus may be found in it. The test values for »available» phosphorus showed the effect of fertilizers in accordance with previous observations (9, 13. Acetic acid soluble P revealed the treatment with hyperphosphate, but only slightly the application of superphosphate. The test value for the sorbed P of BRAY and KURTZ (2, or phosphorus

Existing Versus Added Soil Organic Matter in Relation to Phosphorus Availability on Lateritic Soils

Directory of Open Access Journals (Sweden)

Fadly Hairannoor Yusran

2008-01-01

Full Text Available Lateritic soils (Ultisols and Oxisols are commonly characterised by high phosphate sorbing capacity due to the type of clay and present high content of aluminium (Al and iron (Fe oxides. Addition of fresh organic matter (OM may contribute to management of these soils by releasing more bicarbonate-extractable phosphorus (BP through organic phosphorus (OP transformation, or by the soluble component of OM additions desorbing phosphate by ligand exchange. It is not known, however, whether BP results solely from addition of new OM (by either mineralisation or desorption or from transformation of inherent or pre-existing in soil. We considered that removing the existing soil OM and replacing it with an equivalent amount of new OM may help to resolve this issue, especially with respect to P transformation after OM additions. Three lateritic soils of Western Australia (including a deep regolith material with very low inherent soil OM (SOM were used, and sub-samples of the three soils were combusted (450° C to obtain soils effectively free from existing OM. A further sub-sample of the soils was not combusted. Both soil groups, receiving the same amount of organic carbon (OC, from 80 ton ha-1 biomass + soil OM or biomass equal to soil OM from peat, wheat straw (Triticum aestivum L. and lucerne hay (Medicago sativa L., were incubated for nine months. Soil bicarbonate-extractable P as well as non-extractable P (NP, measured as Total-P (TP-BP increased due to new OM application in the order lucerne hay>peat>wheat straw. The correlation between BP with soil organic carbon (SOC became more positive over time. Microbial biomass phosphorus (MBP was not well correlated with the increase of NP content and phosphatase was not related to the increase in BP. Overall, freshly applied (new OM not only contributed to the increased level of P compared with the existing OM treatment.

Photonic devices based on black phosphorus and related hybrid materials

International Nuclear Information System (INIS)

Vitiello, M.S.; Viti, L.

2016-01-01

Artificial semiconductor heterostructures played a pivotal role in modern electronic and photonic technologies, providing a highly effective means for the manipulation and control of carriers, from the visible to the far-infrared, leading to the development of highly efficient devices like sources, detectors and modulators. The discovery of graphene and the related fascinating capabilities have triggered an unprecedented interest in devices based on inorganic two-dimensional (2D) materials. Amongst them, black phosphorus (BP) recently showed an extraordinary potential in a variety of applications across micro-electronics and photonics. With an energy gap between the gapless graphene and the larger gap transition metal dichalcogenides, BP can form the basis for a new generation of high-performance photonic devices that could be specifically engineered to comply with different applications, like transparent saturable absorbers, fast photocounductive switches and low noise photodetectors, exploiting its peculiar electrical, thermal and optical anisotropy. This paper will review the latest achievements in black-phosphorus–based THz photonics and discuss future perspectives of this rapidly developing research field.

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)

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.

Phosphorus Sorption Capacity of Gray Forest Soil as Dependent on Fertilization System

Science.gov (United States)

Rogova, O. B.; Kolobova, N. A.; Ivanov, A. L.

2018-05-01

In this paper, the results of the study of changes in the phosphorus sorption capacity of gray forest soils of Vladimir opolie under the impact of different fertilization systems are discussed. The quantitative parameters of the potential buffer capacity of soils for phosphorus (PBCP) and Langmuir sorption isotherms have been calculated. It is shown that the application of organic fertilizers results in a stronger decrease in PBCP than the application of mineral fertilizers. The portion of phosphorus of mineral compounds considerably increases, and the high content of available phosphates is maintained. In the variants with application of mineral phosphorus in combination with manure, the portions of organic and mineral phosphorus are at the level typical of unfertilized soils. The energy of phosphate bonds with the soil is minimal upon the application of a double rate of mineral phosphorus at the maximum capacity in relation to phosphate ions.

Phosphorus acceptor doped ZnO nanowires prepared by pulsed-laser deposition

International Nuclear Information System (INIS)

Cao, B Q; Lorenz, M; Rahm, A; Wenckstern, H von; Czekalla, C; Lenzner, J; Benndorf, G; Grundmann, M

2007-01-01

Phosphorus-doped ZnO (ZnO:P) nanowires were successfully prepared by a novel high-pressure pulsed-laser deposition process using phosphorus pentoxide as the dopant source. Detailed cathodoluminescence studies of single ZnO:P nanowires revealed characteristic phosphorus acceptor-related peaks: neutral acceptor-bound exciton emission (A 0 , X, 3.356 eV), free-to-neutral-acceptor emission (e, A 0 , 3.314 eV), and donor-to-acceptor pair emission (DAP, ∼3.24 and ∼3.04 eV). This means that stable acceptor levels with a binding energy of about 122 meV have been induced in the nanowires by phosphorus doping. Moreover, the induced acceptors are distributed homogeneously along the doped nanowires

A single phosphorus treatment doubles growth of cyanobacterial lichen transplants.

Science.gov (United States)

McCune, Bruce; Caldwell, Bruce A

2009-02-01

Lichens are reputedly slow growing and become unhealthy or die in response to supplements of the usual limiting resources, such as water and nitrogen. We found, however, that the tripartite cyanobacterial lichen Lobaria pulmonaria doubled in annual biomass growth after a single 20-minute immersion in a phosphorus solution (K2HPO4), as compared to controls receiving no supplemental phosphorus. This stimulation of cyanolichens by phosphorus has direct relevance to community and population ecology of lichens, including improving models of lichen performance in relation to air quality, improving forest management practices affecting old-growth associated cyanolichens, and understanding the distribution and abundance of cyanolichens on the landscape. Phosphorus may be as important a stimulant to cyanobacterial-rich lichen communities as it is to cyanobacteria in aquatic ecosystems.

λ5-Phosphorus-Containing α-Diazo Compounds: A Valuable Tool for Accessing Phosphorus-Functionalized Molecules.

Science.gov (United States)

Marinozzi, Maura; Pertusati, Fabrizio; Serpi, Michaela

2016-11-23

The compounds characterized by the presence of a λ 5 -phosphorus functionality at the α-position with respect to the diazo moiety, here referred to as λ 5 -phosphorus-containing α-diazo compounds (PCDCs), represent a vast class of extremely versatile reagents in organic chemistry and are particularly useful in the preparation of phosphonate- and phosphinoxide-functionalized molecules. Indeed, thanks to the high reactivity of the diazo moiety, PCDCs can be induced to undergo a wide variety of chemical transformations. Among them are carbon-hydrogen, as well as heteroatom-hydrogen insertion reactions, cyclopropanation, ylide formation, Wolff rearrangement, and cycloaddition reactions. PCDCs can be easily prepared from readily accessible precursors by a variety of different methods, such as diazotization, Bamford-Stevens-type elimination, and diazo transfer reactions. This evidence along with their relative stability and manageability make them appealing tools in organic synthesis. This Review aims to demonstrate the ongoing utility of PCDCs in the modern preparation of different classes of phosphorus-containing compounds, phosphonates, in particular. Furthermore, to address the lack of precedent collective papers, this Review also summarizes the methods for PCDCs preparation.

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

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.

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