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Sample records for impurity binding energy

  1. Perturbation method for calculating impurity binding energy in an ...

    Indian Academy of Sciences (India)

    Nilanjan Sil

    2017-12-18

    Dec 18, 2017 ... Abstract. In the present paper, we have studied the binding energy of the shallow donor hydrogenic impurity, which is confined in an inhomogeneous cylindrical quantum dot (CQD) of GaAs-AlxGa1−xAs. Perturbation method is used to calculate the binding energy within the framework of effective mass ...

  2. Hydrogenic-Donor Impurity Binding Energy Dependence of the Electric Field in GaAs/AlxGa1−xAs Quantum Rings

    Directory of Open Access Journals (Sweden)

    Guangxin Wang

    2013-01-01

    Full Text Available Using a variational method with two-parameter trial wave function and the effective mass approximation, the binding energy of a donor impurity in GaAs/AlxGa1−xAs cylindrical quantum ring (QR subjected to an external field is calculated. It is shown that the donor impurity binding energy is highly dependent on the QR structure parameters (radial thickness and height, impurity position, and external electric field. The binding energy increases inchmeal as the QR parameters (radial thickness and height decrease until a maximum value for a central impurity and then begins to drop quickly. The applied electric field can significantly modify the spread of electronic wave function in the QR and shift electronic wave function from the donor position and then leads to binding energy changes. In addition, results for the binding energies of a hydrogenic donor impurity as functions of the impurity position and applied electric field are also presented.

  3. Effect of magnetic field on the impurity binding energy of the excited ...

    Indian Academy of Sciences (India)

    The effect of external magnetic field on the excited state energies in a spherical quantum dot was studied. The impurity energy and binding energy were calculated using the variational method within the effective mass approximation and finite barrier potential. The results showed that by increasing the magnetic field, the ...

  4. Effect of magnetic field on the impurity binding energy of the excited ...

    Indian Academy of Sciences (India)

    Abstract. The effect of external magnetic field on the excited state energies in a spher- ical quantum dot was studied. The impurity energy and binding energy were calculated using the variational method within the effective mass approximation and finite barrier potential. The results showed that by increasing the magnetic ...

  5. Binding energy of impurity states in an inverse parabolic quantum well under magnetic field

    International Nuclear Information System (INIS)

    Kasapoglu, E.; Sari, H.; Soekmen, I.

    2007-01-01

    We have investigated the effects of the magnetic field which is directed perpendicular to the well on the binding energy of the hydrogenic impurities in an inverse parabolic quantum well (IPQW) with different widths as well as different Al concentrations at the well center. The Al concentration at the barriers was always x max =0.3. The calculations were performed within the effective mass approximation, using a variational method. We observe that IPQW structure turns into parabolic quantum well with the inversion effect of the magnetic field and donor impurity binding energy in IPQW strongly depends on the magnetic field, Al concentration at the well center and well dimensions

  6. External electric field effect on the binding energy of a hydrogenic donor impurity in InGaAsP/InP concentric double quantum rings

    Science.gov (United States)

    Hu, Min; Wang, Hailong; Gong, Qian; Wang, Shumin

    2018-04-01

    Within the framework of effective-mass envelope-function theory, the ground state binding energy of a hydrogenic donor impurity is calculated in the InGaAsP/InP concentric double quantum rings (CDQRs) using the plane wave method. The effects of geometry, impurity position, external electric field and alloy composition on binding energy are considered. It is shown that the peak value of the binding energy appears in two rings with large gap as the donor impurity moves along the radial direction. The binding energy reaches the peak value at the center of ring height when the donor impurity moves along the axial direction. The binding energy shows nonlinear variation with the increase of ring height. With the external electric field applied along the z-axis, the binding energy of the donor impurity located at zi ≥ 0 decreases while that located at zi < 0 increases. In addition, the binding energy decreases with increasing Ga composition, but increases with the increasing As composition.

  7. Simultaneous effects of hydrostatic pressure and electric field on impurity binding energy and polarizability in coupled InAs/GaAs quantum wires

    International Nuclear Information System (INIS)

    Tangarife, E.; Duque, C.A.

    2011-01-01

    This work is concerned with the theoretical study of the combined effects of applied electric field and hydrostatic pressure on the binding energy and impurity polarizability of a donor impurity in laterally coupled double InAs/GaAs quantum-well wires. Calculations have been made in the effective mass and parabolic band approximations and using a variational method. The results are reported for different configurations of wire and barriers widths, impurity position, and electric field and hydrostatic pressure strengths. Our results show that for symmetrical structures the binding energy is an even function of the impurity position along the growth direction of the structure. Also, we found that for hydrostatic pressure strength up to 38 kbar, the binding energy increases linearly with hydrostatic pressure, while for larger values of hydrostatic pressure the binding energy has a non-linear behavior. Finally, we found that the hydrostatic pressure can increase the coupling between the two parallel quantum-well wires. -- Research highlights: → Binding energy for donor impurity in coupled wires strongly depends on the confinement potential. → Polarizability for donor impurity in coupled wires strongly depends on the confinement potential. → Binding energy strongly depends on the direction of the applied electric field. → Polarizability strongly depends on the direction of the applied electric field. → The coupling between the two parallel wires increases with the hydrostatic pressure.

  8. Lowest excited-state impurity binding energy in InGaN/GaN parabolic QWW: magnetic field effect

    International Nuclear Information System (INIS)

    Haddou El Ghazi; Anouar Jorio; Izeddine Zorkani

    2013-01-01

    In this paper, we have investigated the magnetic field effect on the lowest excited-state binding energy of hydrogenic shallow-donor impurity in wurtzite (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) using the finite-difference method within the quasi-one-dimensional effective potential model. The calculations are performed within the framework of the effective mass approximation. A cylindrical QWW effective radius is taken into account to describe the lateral confinement strength. The numerical results show that: (i) the probability density is the largest on a circularity whose radius is the effective radius and (ii) the lowest excited-state binding energy is the largest when an impurity is located on this circularity while it starts to decrease as the impurity is away from the circularity. (author)

  9. Hydrostatic pressure and conduction band non-parabolicity effects on the impurity binding energy in a spherical quantum dot

    International Nuclear Information System (INIS)

    Sivakami, A.; Mahendran, M.

    2010-01-01

    The binding energy of a shallow hydrogenic impurity in a spherical quantum dot under hydrostatic pressure with square well potential is calculated using a variational approach within the effective mass approximation. The effect of conduction band non-parabolicity on these energies is also estimated. The binding energy is computed for GaAs spherical quantum dot as a function of dot size, hydrostatic pressure both in the presence and absence of the band non-parabolicity effect. Our results show that (i) the hydrostatic pressure increases the impurity binding energy when dot radius increases for a given pressure, (ii) the hydrostatic pressure with the band non-parabolicity effect effectively increases the binding energy such that the variation is large for smaller dots and (iii) the maximum contribution by the non-parabolicity effect is about 15% for narrow dots. Our results are in good agreement with Perez-Merchancano et al. [J. Phys. Condens. Matter 19 (2007) 026225] who have not considered the conduction band non-parabolicity effect.

  10. Role of codeposited impurities during growth. II. Dependence of morphology on binding and barrier energies

    Science.gov (United States)

    Sathiyanarayanan, Rajesh; Hamouda, Ajmi Bh.; Pimpinelli, A.; Einstein, T. L.

    2011-01-01

    In an accompanying article we showed that surface morphologies obtained through codeposition of a small quantity (2%) of impurities with Cu during growth (step-flow mode, θ = 40 ML) significantly depends on the lateral nearest-neighbor binding energy (ENN) to Cu adatom and the diffusion barrier (Ed) of the impurity atom on Cu(0 0 1). Based on these two energy parameters, ENN and Ed, we classify impurity atoms into four sets. We study island nucleation and growth in the presence of codeposited impurities from different sets in the submonolayer (θ⩽ 0.7 ML) regime. Similar to growth in the step-flow mode, we find different nucleation and growth behavior for impurities from different sets. We characterize these differences through variations of the number of islands (Ni) and the average island size with coverage (θ). Further, we compute the critical nucleus size (i) for all of these cases from the distribution of capture-zone areas using the generalized Wigner distribution.

  11. Hydrogenic impurity binding energy in vertically coupled Ga1-xAlxAs quantum-dots under hydrostatic pressure and applied electric field

    International Nuclear Information System (INIS)

    Duque, C.M.; Barseghyan, M.G.; Duque, C.A.

    2009-01-01

    This work deals with a theoretical study, using a variational method and the effective mass approximation, of the ground state binding energy of a hydrogenic donor impurity in a vertically coupled multiple quantum dot structure under the effects of hydrostatic pressure and in-growth direction applied electric field. The low dimensional structure consists of three cylindrical shaped GaAs quantum dots coupled by Ga 1-x Al x As barriers. For the hydrostatic pressure has been considered the Γ-X crossover in the Ga 1-x Al x As material. As a general, the results show that: (1) the binding energy as a function of the impurity position has a similar shape to that shown by the electron wave function without the Coulomb interaction, (2) the presence of the electric field changes dramatically the binding energy profile destroying (favoring) the symmetry in the structures, and (3) depending on the impurity position the binding energy can increase or decrease with the hydrostatic pressure mainly due to increases or decreases of the carrier-wave function symmetry by changing the height of the potential barrier.

  12. Binding energy and optical properties of an off-center hydrogenic donor impurity in a spherical quantum dot placed at the center of a cylindrical nano-wire

    International Nuclear Information System (INIS)

    Safarpour, Gh.; Barati, M.; Zamani, A.; Niknam, E.

    2014-01-01

    The binding energy as well as the linear, third-order nonlinear and total optical absorption coefficient and refractive index changes of an off-center hydrogenic donor impurity in an InAs spherical quantum dot placed at the center of a GaAs cylindrical nano-wire have been investigated. In this regard, the effective-mass approximation approach is considered and eigenvalues and corresponding eigenfunctions are calculated via the finite element method. The binding energy is plotted as a function of the dot size and impurity position along with optical properties as a function of photon energy. In this study two different directions have been considered for impurity position, along the nano-wire axis and perpendicular to it. It has been found that the binding energy, absorption coefficient and refractive index changes are impressively affected not only by the dot radius but also by the position of the impurity and its direction. Additionally, the optical saturation can be tuned by the direction of the impurity and incident optical intensity. -- Highlights: • We consider spherical quantum dot located at the center of a cylindrical nano-wire. • An off-center hydrogenic donor impurity is considered in the system. • Binding energy is affected by orientation of impurity and its distance from center. • Saturation depends on the orientation of impurity position. • By shifting impurity position, orientation and dot radius blue- and red-shifts appear

  13. Binding energy of donor impurity states and optical absorption in the Tietz-Hua quantum well under an applied electric field

    Science.gov (United States)

    Al, E. B.; Kasapoglu, E.; Sakiroglu, S.; Duque, C. A.; Sökmen, I.

    2018-04-01

    For a quantum well which has the Tietz-Hua potential, the ground and some excited donor impurity binding energies and the total absorption coefficients, including linear and third order nonlinear terms for the transitions between the related impurity states with respect to the structure parameters and the impurity position as well as the electric field strength are investigated. The binding energies were obtained using the effective-mass approximation within a variational scheme and the optical transitions between any two impurity states were calculated by using the density matrix formalism and the perturbation expansion method. Our results show that the effects of the electric field and the structure parameters on the optical transitions are more pronounced. So we can adjust the red or blue shift in the peak position of the absorption coefficient by changing the strength of the electric field as well as the structure parameters.

  14. Effects of an Intense Laser Field and Hydrostatic Pressure on the Intersubband Transitions and Binding Energy of Shallow Donor Impurities in a Quantum Well

    International Nuclear Information System (INIS)

    Yesilgul, U.; Ungan, F.; Kasapoglu, E.; Sari, H.; Sökmen, I.

    2011-01-01

    We have calculated the intersubband transitions and the ground-state binding energies of a hydrogenic donor impurity in a quantum well in the presence of a high-frequency laser field and hydrostatic pressure. The calculations are performed within the effective mass approximation, using a variational method. We conclude that the laser field amplitude and the hydrostatic pressure provide an important effect on the electronic and optical properties of the quantum wells. According to the results obtained from the present work, it is deduced that (i) the binding energies of donor impurity decrease as the laser field increase, (ii) the binding energies of donor impurity increase as the hydrostatic pressure increase, (iii) the intersubband absorption coefficients shift toward lower energies as the hydrostatic pressure increases, (iv) the magnitude of absorption coefficients decrease and also shift toward higher energies as the laser field increase. It is hopeful that the obtained results will provide important improvements in device applications. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  15. Binding of Helium to Metallic Impurities in Tungsten; Experiments and Computer Simulations

    NARCIS (Netherlands)

    Kolk, G.J. van der; Veen, A. van; Caspers, L.M.; Hosson, J.Th.M. de

    1985-01-01

    A W(100) single crystal was implanted with low doses Ag, Cu, Mn, Cr, Al or In. Subsequent heating to 1600 K removed all vacancies and left the implants in substitutional positions. Low energy He was injected, and binding of He to the substitutional impurities was observed. Binding energies were

  16. External electric field and hydrostatic pressure effects on the binding energy and self-polarization of an off-center hydrogenic impurity confined in a GaAs/AlGaAs square quantum well wire

    International Nuclear Information System (INIS)

    Rezaei, G.; Mousavi, S.; Sadeghi, E.

    2012-01-01

    Based on the effective-mass approximation within a variational scheme, binding energy and self-polarization of hydrogenic impurity confined in a finite confining potential square quantum well wire, under the action of external electric field and hydrostatic pressure, are investigated. The binding energy and self-polarization are computed as functions of the well width, impurity position, electric field, and hydrostatic pressure. Our results show that the external electric field and hydrostatic pressure as well as the well width and impurity position have a great influence on the binding energy and self-polarization.

  17. Binding energy and photoionization cross-section of hydrogen-like impurity in a Poschl-Teller quantum well

    International Nuclear Information System (INIS)

    Hakimifard, A.

    2010-01-01

    The effect of the donor impurity position and the form of confining potential on the binding energy and the photoionization cross-section if a semiconductor quantum well with Poschl-Teller potential is investigated. An analytical expression for the photoionization cross-section is obtained for the case when the polarization vector of light wave is directed along the direction of size quantization. It is shown that the photoionization cross-section has a threshold behavior

  18. Hydrostatic-pressure effects on the donor binding energy in GaAs-(Ga, Al)As quantum dots

    International Nuclear Information System (INIS)

    Perez-Merchancano, S T; Paredes-Gutierrez, H; Silva-Valencia, J

    2007-01-01

    The binding energy of shallow hydrogenic impurities in a spherical quantum dot under isotropic hydrostatic pressure is calculated using a variational approach within the effective mass approximation. The binding energy is computed as a function of hydrostatic pressure, dot size and impurity position. The results show that the impurity binding energy increases with the pressure for any position of the impurity. Also, we have found that the binding energy depends on the location of the impurity and the pressure effects are less pronounced for impurities on the edge

  19. The effect of dielectric constant on binding energy and impurity self-polarization in a GaAs-Ga1- x Al x As spherical quantum dot

    Science.gov (United States)

    Mese, A. I.; Cicek, E.; Erdogan, I.; Akankan, O.; Akbas, H.

    2017-03-01

    The ground state, 1s, and the excited state, 2p, energies of a hydrogenic impurity in a GaAs-Ga1- x Al x As spherical quantum dot, are computed as a function of the donor positions. We study how the impurity self-polarization depends on the location of the impurity and the dielectric constant. The excited state anomalous impurity self-polarization in the quantum dot is found to be present in the absence of any external influence and strongly depends on the impurity position and the radius of the dot. Therefore, the excited state anomalous impurity self-polarization can give information about the impurity position in the system. Also, the variation of E_{b1s} and E_{b2p} with the dielectric constant can be utilized as a tool for finding out the correct dielectric constant of the dot material by measuring the 1s or 2p state binding energy for a fixed dot radius and a fixed impurity position.

  20. Hydrogenic impurity in double quantum dots

    International Nuclear Information System (INIS)

    Wang, X.F.

    2007-01-01

    The ground state binding energy and the average interparticle distances for a hydrogenic impurity in double quantum dots with Gaussian confinement potential are studied by the variational method. The probability density of the electron is calculated, too. The dependence of the binding energy on the impurity position is investigated for GaAs quantum dots. The result shows that the binding energy has a minimum as a function of the distance between the two quantum dots when the impurity is located at the center of one quantum dot or at the center of the edge of one quantum dot. When the impurity is located at the center of the two dots, the binding energy decreases monotonically

  1. Impurity binding energy of lowest-excited state in (In,Ga)N–GaN spherical QD under electric field effect

    International Nuclear Information System (INIS)

    Ghazi, Haddou El; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    External electric field effect on the lowest-excited state in wurtzite (In,Ga)N–GaN spherical quantum dot is considered. By means of a traditional Ritz variational method within the effective-mass approximation and finite potential barrier, the lowest-excited state energy with and without the presence of the impurity is investigated. The normalized binding energy under electric field effect is also performed. Our numerical results are compared with the previous theoretical findings and show a good agreement with those concerning especially the ground-state for different semiconductors materials and different QDs-shapes

  2. Impurity binding energy of lowest-excited state in (In,Ga)N–GaN spherical QD under electric field effect

    Energy Technology Data Exchange (ETDEWEB)

    Ghazi, Haddou El, E-mail: hadghazi@gmail.com [LPS, Faculty of Sciences, Dhar EL Mehrez, B.P 1796 Atlas, Fez (Morocco); Special Mathematics, CPGE Kénitra (Morocco); Jorio, Anouar; Zorkani, Izeddine [LPS, Faculty of Sciences, Dhar EL Mehrez, B.P 1796 Atlas, Fez (Morocco)

    2013-10-01

    External electric field effect on the lowest-excited state in wurtzite (In,Ga)N–GaN spherical quantum dot is considered. By means of a traditional Ritz variational method within the effective-mass approximation and finite potential barrier, the lowest-excited state energy with and without the presence of the impurity is investigated. The normalized binding energy under electric field effect is also performed. Our numerical results are compared with the previous theoretical findings and show a good agreement with those concerning especially the ground-state for different semiconductors materials and different QDs-shapes.

  3. The effects of the electric and intense laser field on the binding energies of donor impurity states (1s and 2p±) and optical absorption between the related states in an asymmetric parabolic quantum well

    Science.gov (United States)

    Kasapoglu, E.; Sakiroglu, S.; Sökmen, I.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.

    2016-10-01

    We have calculated the effects of electric and intense laser fields on the binding energies of the ground and some excited states of conduction electrons coupled to shallow donor impurities as well as the total optical absorption coefficient for transitions between 1s and 2p± electron-impurity states in a asymmetric parabolic GaAs/Ga1-x AlxAs quantum well. The binding energies were obtained using the effective-mass approximation within a variational scheme. Total absorption coefficient (linear and nonlinear absorption coefficient) for the transitions between any two impurity states were calculated from first- and third-order dielectric susceptibilities derived within a perturbation expansion for the density matrix formalism. Our results show that the effects of the electric field, intense laser field, and the impurity location on the binding energy of 1s-impurity state are more pronounced compared with other impurity states. If the well center is changed to be Lc0), the effective well width decreases (increases), and thus we can obtain the red or blue shift in the resonant peak position of the absorption coefficient by changing the intensities of the electric and non-resonant intense laser field as well as dimensions of the well and impurity positions.

  4. Impurity binding energy for δ-doped quantum well structures

    Indian Academy of Sciences (India)

    Administrator

    Calculations are made for the case of not so big impurity concentrations, when impurity bands are not .... Blom et al (2003), but our data correspond qualitatively to Bastard's .... 0113U000612 and by Ukrainian Ministry of Education and Science ...

  5. Photoionization cross section and binding energy of single dopant in hollow cylindrical core/shell quantum dot

    Science.gov (United States)

    Feddi, E.; El-Yadri, M.; Dujardin, F.; Restrepo, R. L.; Duque, C. A.

    2017-02-01

    In this study, we have investigated the confined donor impurity in a hollow cylindrical-shell quantum dot. The charges are assumed to be completely confined to the interior of the shell with rigid walls. Within the framework of the effective-mass approximation and by using a simple variational approach, we have computed the donor binding energy as a function of the shell sizes in order to study the behavior of the electron-impurity attraction for a very small thickness. Our results show that the binding energy of a donor impurity placed at the center of cylindrical core/shell dots depends strongly on the shell size. The binding energy increases when the shell-wideness becomes smaller and shows the same behavior as in a simple cylindrical quantum dot. A special case has been studied, which corresponds to the ratio between the inner and outer radii near to one (a/b → 1) for which our model gives a non-significant behavior of the impurity binding energy. This fact implies the existence of a critical value (a/b) for which the binding energy of the donor impurity tends to the limit value of 4 effective Rydbergs as in a 2D quantum well. We also analyse the photoionization cross section considering only the in-plane incident radiation polarization. We determine its behavior as a function of photon energy, shell size, and donor position. The measurement of photoionization in such systems would be of great interest to understand the optical properties of carriers in quantum dots.

  6. Tight-Binding Description of Impurity States in Semiconductors

    Science.gov (United States)

    Dominguez-Adame, F.

    2012-01-01

    Introductory textbooks in solid state physics usually present the hydrogenic impurity model to calculate the energy of carriers bound to donors or acceptors in semiconductors. This model treats the pure semiconductor as a homogeneous medium and the impurity is represented as a fixed point charge. This approach is only valid for shallow impurities…

  7. Hydrostatic pressure effects on impurity states in InAs/GaAs quantum dot

    International Nuclear Information System (INIS)

    Xia Congxin; Liu Yaming; Wei Shuyi

    2008-01-01

    Within the framework of effective-mass approximation, the hydrostatic pressure effects on the donor binding energy of a hydrogenic impurity in InAs/GaAs self-assembled quantum dot(QD) are investigated by means of a variational method. Numerical results show that the donor binding energy increases when the hydrostatic pressure increases for any impurity position and QD size. Moreover, the hydrostatic pressure has a remarkable influence on the donor binding energy for small QD. Realistic cases, including the impurity in the QD and the surrounding barrier, are considered

  8. Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

    Science.gov (United States)

    Merker, L.; Costi, T. A.

    2012-08-01

    We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat Cimp to be calculated accurately from local static correlation functions; specifically via Cimp=(∂Eionic)/(∂T)+(1)/(2)(∂Ehyb)/(∂T), where Eionic and Ehyb are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to Cimp. For the nondegenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high-temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two-state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The approach could also be of interest within other impurity solvers, for example, within quantum Monte Carlo techniques.

  9. Lanthanide 4f-electron binding energies and the nephelauxetic effect in wide band gap compounds

    International Nuclear Information System (INIS)

    Dorenbos, Pieter

    2013-01-01

    Employing data from luminescence spectroscopy, the inter 4f-electron Coulomb repulsion energy U(6, A) in Eu 2+/3+ impurities together with the 5d-centroid energy shift ϵ c (1,3+,A) in Ce 3+ impurities in 40 different fluoride, chloride, bromide, iodide, oxide, sulfide, and nitride compounds has been determined. This work demonstrates that the chemical environment A affects the two energies in a similar fashion; a fashion that follows the anion nephelauxetic sequence F, O, Cl, Br, N, I, S, Se. One may then calculate U(6, A) from well established and accurate ϵ c (1,3+,A) values which are then used as input to the chemical shift model proposed in Dorenbos (2012) [19]. As output it provides the chemical shift of 4f-electron binding energy and therewith the 4f-electron binding energy relative to the vacuum energy. In addition this method provides a tool to routinely establish the binding energy of electrons at the top of the valence band (work function) and the bottom of the conduction band (electron affinity) throughout the entire family of inorganic compounds. How the electronic structure of the compound and lanthanide impurities therein change with type of compound and type of lanthanide is demonstrated. -- Highlights: ► A relationship between 5d centroid shift and 4f-electron Coulomb repulsion energy is established. ► Information on the absolute 4f-electron binding energy of lanthanides in 40 compounds is provided. ► A new tool to determine absolute binding energies of electrons in valence and conduction bands is demonstrated

  10. First-principles thermodynamic calculations of diffusion characteristics of impurities in γ-iron

    International Nuclear Information System (INIS)

    Tsuru, T.; Kaji, Y.

    2013-01-01

    Because solute impurities have an effect on embrittlement through segregation under irradiation, solute stability and the influence of irradiation on the diffusion characteristics of impurities become prominent due to several acceleration effects of high irradiance circumstances in irradiated materials. In this study, the diffusion characteristics of several impurities in non-magnetic fcc iron are investigated using first-principles density functional theory (DFT) calculations. In accordance with classical diffusion and transition state theories, we nonempirically evaluated the contribution to properties of the binding energy between vacancy and each impurity and the migration enthalpy. The migration energy was calculated using the nudged elastic band method with DFT. The vacancy formation energy, including the entropic contributions to free energies in γ-iron, was evaluated by considering vibrational phonon frequencies based on frozen phonons employing the harmonic approximation for the lattice dynamics. Consequently, we confirmed that the binding energy between large-radius impurities and vacancies is larger than that with an equivalent size of the solvent element, and that the migration enthalpies of these impurities are quite small compared with self diffusion. This finding may indicate that the electronic binding states at the saddle point have a large influence on the migration of impurities

  11. Impurity energy level in the Haldane gap

    International Nuclear Information System (INIS)

    Wang Wei; Lu Yu

    1995-11-01

    An impurity bond J' in a periodic 1D antiferromagnetic spin 1 chain with exchange J is considered. Using the numerical density matrix renormalization group method, we find an impurity energy level in the Haldane gap, corresponding to a bound state near the impurity bond. When J' J. The impurity level appears only when the deviation dev = (J'- J)/J' is greater than B c , which is close to 0.3 in our calculation. (author). 15 refs, 4 figs

  12. Stark effect-dependent of ground-state donor binding energy in InGaN/GaN parabolic QWW

    International Nuclear Information System (INIS)

    El Ghazi, Haddou; Zorkani, Izeddine; Jorio, Anouar

    2013-01-01

    Using the finite-difference method within the quasi-one-dimensional effective potential model and effective mass approximation, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wires (PQWWs) subjected to external electric field is investigated. An effective radius of a cylindrical QWW describing the strength of the lateral confinement is introduced. The results show that (i) the position of the largest electron probability density in x–y plane is located at a point and it is pushed along the negative sense by the electric field directed along the positive sense, (ii) the ground-state binding energy is largest for the impurity located at this point and starts to decrease when the impurity is away from this point, (iii) the ground-state binding energy decreases with increase in the external electric field and effective radius, and (iv) the Stark-shift increases with the increase of the external electric field and the effective radius

  13. Protein binding studies with radiolabeled compounds containing radiochemical impurities. Equilibrium dialysis versus dialysis rate determination

    DEFF Research Database (Denmark)

    Honoré, B

    1987-01-01

    The influence of radiochemical impurities in dialysis experiments with high-affinity ligands is investigated. Albumin binding of labeled decanoate (97% pure) is studied by two dialysis techniques. It is shown that equilibrium dialysis is very sensitive to the presence of impurities resulting...

  14. Combined effects of hydrostatic pressure and electric field on the donor binding energy and polarizability in laterally coupled double InAs/GaAs quantum-well wires

    International Nuclear Information System (INIS)

    Tangarife, E.; Duque, C.A.

    2010-01-01

    This work is concerned with the theoretical study of the combined effects of applied electric field and hydrostatic pressure on the binding energy and impurity polarizability of a donor impurity in laterally coupled double InAs/GaAs quantum-well wires. calculations have been made in the effective mass and parabolic band approximations and using a variational method. The results are reported for different configurations of wire and barriers widths, impurity position, and electric field and hydrostatic pressure strengths. Our results show that for symmetrical structures the binding energy is an even function of the impurity position along the growth direction of the structure. Also, we found that for hydrostatic pressure strength up to 38 kbar, the binding energy increases linearly with hydrostatic pressure, while for larger values of hydrostatic pressure the binding energy has a nonlinear behavior. Finally, we found that the hydrostatic pressure can increase the coupling between the two parallel quantum well wires.

  15. Effect of geometry on the pressure induced donor binding energy in semiconductor nanostructures

    Science.gov (United States)

    Kalpana, P.; Jayakumar, K.; Nithiananthi, P.

    2015-09-01

    The effect of geometry on an on-center hydrogenic donor impurity in a GaAs/(Ga,Al)As quantum wire (QWW) and quantum dot (QD) under the influence of Γ-X band mixing due to an applied hydrostatic pressure is theoretically studied. Numerical calculations are performed in an effective mass approximation. The ground state impurity energy is obtained by variational procedure. Both the effects of pressure and geometry are to exert an additional confinement on the impurity inside the wire as well as dot. We found that the donor binding energy is modified by the geometrical effects as well as by the confining potential when it is subjected to external pressure. The results are presented and discussed.

  16. Magnetic field effect on the ground-state binding energy in InGaN/GaN parabolic QWW

    International Nuclear Information System (INIS)

    El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    Within the framework of the effective mass scheme, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) subjected to magnetic field is investigated. The finite-difference method within the quasi-one-dimensional effective potential model is used. A cylindrical QWW effective radius is introduced to describe the lateral confinement strength. The results show that: (i) the binding energy is the largest for the impurity located at a point corresponding to the largest electron probability density and (ii) it increases with increasing external magnetic field

  17. Magnetic field effect on the ground-state binding energy in InGaN/GaN parabolic QWW

    Energy Technology Data Exchange (ETDEWEB)

    El Ghazi, Haddou, E-mail: hadghazi@gmail.com [LPS, Faculty of sciences, Dhar EL Mehrez, B.P 1796 Atlas Fez (Morocco); Specials Mathematics, CPGE Kénitra, Chakib Arsalane Street, Kénitra (Morocco); Jorio, Anouar; Zorkani, Izeddine [LPS, Faculty of sciences, Dhar EL Mehrez, B.P 1796 Atlas Fez (Morocco)

    2013-07-15

    Within the framework of the effective mass scheme, the ground-state binding energy of hydrogenic shallow-donor impurity in wurtzite (WZ) (In,Ga)N/GaN parabolic transversal-section quantum-well wire (PQWW) subjected to magnetic field is investigated. The finite-difference method within the quasi-one-dimensional effective potential model is used. A cylindrical QWW effective radius is introduced to describe the lateral confinement strength. The results show that: (i) the binding energy is the largest for the impurity located at a point corresponding to the largest electron probability density and (ii) it increases with increasing external magnetic field.

  18. Theoretical investigation of stark effect on shallow donor binding energy in InGaN spherical QD-QW

    International Nuclear Information System (INIS)

    El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    In this paper, a simultaneous study of electric field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN spherical quantum dot-quantum well (SQD-QW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated using variational approach within the framework of the effective-mass approximation. The numerical results show that: (i) the binding energy is strongly affected by the external electric field and the SQD-QW dimension, (ii) a critical value of spherical system's radius is obtained constituting the limit of three dimension confinement and spherical thin layer confinement and (iii) the Stark shift increases with increasing electric field and it is more pronounced around the position of the impurity corresponding to the binding energy maxima than in the spherical layer extremities

  19. Theoretical investigation of stark effect on shallow donor binding energy in InGaN spherical QD-QW

    Energy Technology Data Exchange (ETDEWEB)

    El Ghazi, Haddou, E-mail: hadghazi@gmail.com [Solid State Physics Laboratory, Faculty of Science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco); Mathématiques spéciales, CPGE Kénitra, Chakib Arsalane Street (Morocco); Jorio, Anouar; Zorkani, Izeddine [Solid State Physics Laboratory, Faculty of Science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco)

    2013-08-01

    In this paper, a simultaneous study of electric field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN spherical quantum dot-quantum well (SQD-QW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated using variational approach within the framework of the effective-mass approximation. The numerical results show that: (i) the binding energy is strongly affected by the external electric field and the SQD-QW dimension, (ii) a critical value of spherical system's radius is obtained constituting the limit of three dimension confinement and spherical thin layer confinement and (iii) the Stark shift increases with increasing electric field and it is more pronounced around the position of the impurity corresponding to the binding energy maxima than in the spherical layer extremities.

  20. Magnetic field-dependent of binding energy in GaN/InGaN/GaN spherical QDQW nanoparticles

    International Nuclear Information System (INIS)

    El Ghazi, Haddou; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    Simultaneous study of magnetic field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN (core|well|shell) spherical quantum dot–quantum well (SQDQW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated within the framework of the effective-mass approximation and an infinite deep potential describing the quantum confinement effect. A Ritz variational approach is used taking into account of the electron-impurity correlation and the magnetic field effect in the trial wave-function. It appears that the binding energy depends strongly on the external magnetic field, the impurity's position and the structure radius. It has been found that: (i) the magnetic field effect is more marked in large layer than in thin layer and (ii) it is more pronounced in the spherical layer center than in its extremities

  1. Effect of impurities on vacancy migration energy in Fe-based alloys

    International Nuclear Information System (INIS)

    Hashimoto, N.; Sakuraya, S.; Tanimoto, J.; Ohnuki, S.

    2014-01-01

    Effects of impurities, such as carbon, nitrogen, helium and hydrogen, on microstructural evolution in pure iron were investigated by means of a multi-beam electron microscope. Growth rate of dislocation loops were measured to calculate vacancy migration energies. In all irradiation temperature conditions, both the size and the number density of dislocation loops were increased as a function of dose. Irradiation with more impurities showed an increase in the temperature dependence of the dislocation loop growth rate compared to irradiation with little impurities. The in situ experiment indicated that the net migration energy of vacancies could be increased due to trapping by impurities, and the effect of C and N on the migration energy of vacancy would be larger than that of W, V, Ta. Furthermore, H and He would increase vacancy migration energy greater than C and N, as well as W, V, Ta. The density functional theory (DFT), applied to the atomic models of BCC iron, indicated an increase in vacancy migration energy by the trapping of impurity atoms, that is a good agreement with this in situ experiment

  2. The effects of optical phonon on the binding energy of bound polaron in a wurtzite ZnO/MgxZn1−xO quantum well

    International Nuclear Information System (INIS)

    Zhao, Feng-Qi; Guo, Zi-Zheng; Zhu, Jun

    2014-01-01

    An improved Lee-Low-Pines intermediate coupling method is used to study the energies and binding energies of bound polarons in a wurtzite ZnO/Mg x Zn 1−x O quantum well. The contributions from different branches of long-wave optical phonons, i.e., confined optical phonons, interface optical phonons, and half-space optical phonons are considered. In addition to electron-phonon interaction, the impurity-phonon interaction, and the anisotropy of material parameters, such as phonon frequency, electron effective mass, and dielectric constant, are also included in our computation. Ground-state energies, binding energies and detailed phonon contributions from various phonons as functions of well width, impurity position and composition are presented. Our result suggests that total phonon contribution to ground state and binding energies in the studied wurtzite ZnO/Mg 0.3 Zn 0.7 O quantum wells varies between 28–23 meV and 62–45 meV, respectively, which are much larger than the corresponding values (about 3.2–1.8 meV and 1.6–0.3 meV) in GaAs/Al 0.3 Ga 0.7 As quantum wells. For a narrower quantum well, the phonon contribution mainly comes from interface and half-space phonons, for a wider quantum well, most of phonon contribution originates from confined phonons. The contribution from all the phonon modes to binding energies increases slowly either when impurity moves far away from the well center in the z direction or with the increase in magnesium composition (x). It is found that different phonons have different influences on the binding energies of bound polarons. Furthermore, the phonon contributions to binding energies as functions of well width, impurity position, and composition are very different from one another. In general, the electron-optical phonon interaction and the impurity center-optical phonon interaction play an important role in electronic states of ZnO-based quantum wells and cannot be neglected.

  3. Magnetic field-dependent of binding energy in GaN/InGaN/GaN spherical QDQW nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    El Ghazi, Haddou, E-mail: hadghazi@gmail.com [Solid State Laboratory, Faculty of science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco); Special mathematics, CPGE Kénitra, Chakib Arsalane Street (Morocco); Jorio, Anouar; Zorkani, Izeddine [Solid State Laboratory, Faculty of science, Dhar EL Mehrez, BP 1796 Fes-Atlas (Morocco)

    2013-10-15

    Simultaneous study of magnetic field and impurity's position effects on the ground-state shallow-donor binding energy in GaN|InGaN|GaN (core|well|shell) spherical quantum dot–quantum well (SQDQW) as a function of the ratio of the inner and the outer radius is reported. The calculations are investigated within the framework of the effective-mass approximation and an infinite deep potential describing the quantum confinement effect. A Ritz variational approach is used taking into account of the electron-impurity correlation and the magnetic field effect in the trial wave-function. It appears that the binding energy depends strongly on the external magnetic field, the impurity's position and the structure radius. It has been found that: (i) the magnetic field effect is more marked in large layer than in thin layer and (ii) it is more pronounced in the spherical layer center than in its extremities.

  4. Hydrogenic donor impurity in parallel-triangular quantum wires: Hydrostatic pressure and applied electric field effects

    International Nuclear Information System (INIS)

    Restrepo, R.L.; Giraldo, E.; Miranda, G.L.; Ospina, W.; Duque, C.A.

    2009-01-01

    The combined effects of the hydrostatic pressure and in-growth direction applied electric field on the binding energy of hydrogenic shallow-donor impurity states in parallel-coupled-GaAs-Ga 1-x Al x As-quantum-well wires are calculated using a variational procedure within the effective-mass and parabolic-band approximations. Results are obtained for several dimensions of the structure, shallow-donor impurity positions, hydrostatic pressure, and applied electric field. Our results suggest that external inputs such us hydrostatic pressure and in-growth direction electric field are two useful tools in order to modify the binding energy of a donor impurity in parallel-coupled-quantum-well wires.

  5. Intense laser effects on donor impurity in a cylindrical single and vertically coupled quantum dots under combined effects of hydrostatic pressure and applied electric field

    International Nuclear Information System (INIS)

    Duque, C.A.; Kasapoglu, E.; Sakiroglu, S.; Sari, H.; Soekmen, I.

    2010-01-01

    Using the effective mass and parabolic band approximations and a variational procedure we have calculated the combined effects of intense laser radiation, hydrostatic pressure, and applied electric field on shallow-donor impurity confined in cylindrical-shaped single and double GaAs-Ga 1-x Al x As QD. Several impurity positions and inputs of the heterostructure dimensions, hydrostatic pressure, and applied electric field have been considered. The laser effects have been introduced by a perturbative scheme in which the Coulomb and the barrier potentials are modified to obtain dressed potentials. Our findings suggest that (1) for on-center impurities in single QD the binding energy is a decreasing function of the dressing parameter and for small dot dimensions of the structures (lengths and radius) the binding energy is more sensitive to the dressing parameter, (2) the binding energy is an increasing/decreasing function of the hydrostatic pressure/applied electric field, (3) the effects of the intense laser field and applied electric field on the binding energy are dominant over the hydrostatic pressure effects, (4) in vertically coupled QD the binding energy for donor impurity located in the barrier region is smaller than for impurities in the well regions and can be strongly modified by the laser radiation, and finally (5) in asymmetrical double QD heterostructures the binding energy as a function of the impurity positions follows a similar behavior to the observed for the amplitude of probability of the noncorrelated electron wave function.

  6. Combined influence of hydrostatic pressure and temperature on interband emission energy of impurity doped quantum dots in presence of noise

    Energy Technology Data Exchange (ETDEWEB)

    Bera, Aindrila; Ghosh, Manas, E-mail: pcmg77@rediffmail.com

    2016-11-01

    We explore the profiles of interband emission energy (IEE) of impurity doped quantum dots (QDs) under the simultaneous influence of hydrostatic pressure (HP) and temperature (T) and in presence and absence of Gaussian white noise. Noise has been incorporated to the system additively and multiplicatively. In this regard, modulation of IEE by the variation of several other relevant quantities such as electric field, magnetic field, confinement potential, dopant location, dopant potential and aluminium concentration has also been investigated. Gradual alteration of HP and T affects IEE discernibly. Inclusion of noise has been found to enhance or deplete the IEE depending upon its mode of application. Moreover, under given conditions of temperature and pressure, the difference between the impurity-free ground state energy and the binding energy appears to be crucial in determining whether or not the profiles of IEE would resemble that of binding energy. The findings reveal fascinating role played by noise in tailoring the IEE of doped QD system under conspicuous presence of hydrostatic pressure and temperature. - Highlights: • Interband emission energy (IEE) of doped quantum dot is studied. • Hydrostatic pressure (HP) and temperature (T) affect IEE. • The dot is subjected to Gaussian white noise. • Noise amplifies and suppresses IEE depending on particular condition.

  7. Polarizability and binding energy of a shallow donor in spherical quantum dot-quantum well (QD-QW)

    Science.gov (United States)

    Rahmani, K.; Chrafih, Y.; M’Zred, S.; Janati, S.; Zorkani, I.; Jorio, A.; Mmadi, A.

    2018-03-01

    The polarizability and the binding energy is estimated for a shallow donor confined to move in inhomogeneous quantum dots (CdS/HgS/CdS). In this work, the Hass variational method within the effective mass approximation in used in the case of an infinitely deep well. The polarizability and the binding energy depend on the inner and the outer radius of the QDQW, also it depends strongly on the donor position. It’s found that the stark effect is more important when the impurity is located at the center of the (QDQW) and becomes less important when the donor moves toward the extremities of the spherical layer. When the electric field increases, the binding energy and the polarizability decreases. Its effects is more pronounced when the impurity is placed on the center of the spherical layer and decrease when the donor move toward extremities of this spherical layer. We have demonstrated the existence of a critical value {≤ft( {{{{R_1}} \\over {{R_2}}}} \\right)cri} which can be used to distinguish the tree dimension confinement from the spherical surface confinement and it’s may be important for the nanofabrication techniques.

  8. Pressure-dependent shallow donor binding energy in InGaN/GaN square QWWs

    International Nuclear Information System (INIS)

    Ghazi, Haddou El; Jorio, Anouar; Zorkani, Izeddine

    2013-01-01

    Using a variational approach, we perform a theoretical study of hydrostatic pressure effect on the ground-state of axial hydrogenic shallow-donor impurity binding energy in InGaN/GaN square quantum well wire (SQWWs) as a function of the side length within the effective-mass scheme and finite potential barrier. The pressure dependence of wire length, effective mass, dielectric constant and potential barrier are taken into account. Numerical results show that: (i) the binding energy is strongly affected by the wire length and the external applied pressure and (ii) its maximum moves to the narrow wire in particular for height pressure.

  9. Donor impurity in nanotube with two GaAs/GaAlAs quantum wells: Magnetic field effects

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, J D; Escorcia, R; Sierra-Ortega, J, E-mail: jdavid0831@gmail.co [Grupo de Investigacion en teorIa de la Materia Condensada, Universidad del Magdalena, A.A. 731, Santa Marta (Colombia)

    2009-05-01

    Micro-tubes containing two GaAs/GaAlAs quantum wells (QWs) in a section of the tube layer has been fabricated and optical properties of the embedded QWs has been studied. The ground state binding energy of an off-axis donor in a cylindrical nanotube, containing two GaAs/GaAlAs quantum wells (QWs) in the presence of a uniform magnetic field is calculated as a function of the donor location as well as the density of states. A trial function for describing the asymmetric electron charge distribution is taken as a product of the combination of 1s and 2p{sub x,y} subband wave functions and an unknown function that depends only on electron-ion separation. We found that the increasing the magnetic field the increasing the binding energy while the impurity is located in the QW1, whereas the opposite occurs when the impurity is located in the QW2. Two peaks in the curves of the binding energy, as a function of the impurity position, are also found as well as in the density of impurity states.

  10. Negative compressibility observed in graphene containing resonant impurities

    International Nuclear Information System (INIS)

    Chen, X. L.; Wang, L.; Li, W.; Wang, Y.; He, Y. H.; Wu, Z. F.; Han, Y.; Zhang, M. W.; Xiong, W.; Wang, N.

    2013-01-01

    We observed negative compressibility in monolayer graphene containing resonant impurities under different magnetic fields. Hydrogenous impurities were introduced into graphene by electron beam (e-beam) irradiation. Resonant states located in the energy region of ±0.04 eV around the charge neutrality point were probed in e-beam-irradiated graphene capacitors. Theoretical results based on tight-binding and Lifshitz models agreed well with experimental observations of graphene containing a low concentration of resonant impurities. The interaction between resonant states and Landau levels was detected by varying the applied magnetic field. The interaction mechanisms and enhancement of the negative compressibility in disordered graphene are discussed.

  11. Electron density of states in a one-dimensional distorted system with impurities: Coherent potential approximation

    International Nuclear Information System (INIS)

    Bulka, B.R.

    1982-04-01

    A tight-binding one-dimensional distorted system with impurities is considered and the electron density of states is calculated in the coherent potential approximation. It is shown that two types of impurities, an impurity built in a chain and a domain wall (a soliton), play the essential role and a drastic reduction of the energy gap is observed for a few per cent of impurities. The experimental situation in polyacetylene is also discussed. (author)

  12. Hydrostatic Pressure and Built-In Electric Field Effects on the Donor Impurity States in Cylindrical Wurtzite GaN/AlxGa1−xN Quantum Rings

    Directory of Open Access Journals (Sweden)

    Guangxin Wang

    2015-01-01

    Full Text Available Within the framework of the effective mass approximation, the ground-state binding energy of a hydrogenic impurity is investigated in cylindrical wurtzite GaN/AlxGa1-xN strained quantum ring (QR by means of a variational approach, considering the influence of the applied hydrostatic pressure along the QR growth direction and the strong built-in electric field (BEF due to the piezoelectricity and spontaneous polarization. Numerical results show that the donor binding energy for a central impurity increases inchmeal firstly as the QR radial thickness (ΔR decreases gradually and then begins to drop quickly. In addition, the donor binding energy is an increasing (a decreasing function of the inner radius (height. It is also found that the donor binding energy increases almost linearly with the increment of the applied hydrostatic pressure. Moreover, we also found that impurity positions have an important influence on the donor binding energy. The physical reasons have been analyzed in detail.

  13. Interaction between impurities in Ag dilute alloys

    International Nuclear Information System (INIS)

    Krolas, K.; Wodniecka, B.; Wodniecki, P.; Uniwersytet Jagiellonski, Krakow

    1977-01-01

    Time dependent perturbed angular correlation measurements of gamma radiation in 111 Cd after 111 In decay were performed in AgPd and AgPt alloys. The concentration of Pd or Pt atoms being the nearest neighbours to the probe atoms is much higher than that one deduced from random impurity distribution. This effect results from the attractive interaction between the In probe atoms and Pt or Pd impurity atoms in silver host lattice. The binding energy of InPd and InPt complexes was measured as 135 +- 9 meV and 171 +- 9 meV, respectively. (author)

  14. Energy bands and gaps near an impurity

    Czech Academy of Sciences Publication Activity Database

    Mihóková, Eva; Schulman, L. S.

    2016-01-01

    Roč. 380, č. 41 (2016), s. 3430-3433 ISSN 0375-9601 R&D Projects: GA ČR GA13-09876S Institutional support: RVO:68378271 Keywords : crystal structure * impurity * modeling * energy bands Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.772, year: 2016

  15. Ground state energy and wave function of an off-centre donor in spherical core/shell nanostructures: Dielectric mismatch and impurity position effects

    Energy Technology Data Exchange (ETDEWEB)

    Ibral, Asmaa [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida 24000 (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida (Morocco); Zouitine, Asmae [Département de Physique, Ecole Nationale Supérieure d’Enseignement Technique, Université Mohammed V Souissi, B.P. 6207 Rabat-Instituts, Rabat (Morocco); Assaid, El Mahdi, E-mail: eassaid@yahoo.fr [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida 24000 (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida (Morocco); Feddi, El Mustapha [Département de Physique, Ecole Nationale Supérieure d’Enseignement Technique, Université Mohammed V Souissi, B.P. 6207 Rabat-Instituts, Rabat (Morocco); and others

    2014-09-15

    Ground state energy and wave function of a hydrogen-like off-centre donor impurity, confined anywhere in a ZnS/CdSe spherical core/shell nanostructure are determined in the framework of the envelope function approximation. Conduction band-edge alignment between core and shell of nanostructure is described by a finite height barrier. Dielectric constant mismatch at the surface where core and shell materials meet is taken into account. Electron effective mass mismatch at the inner surface between core and shell is considered. A trial wave function where coulomb attraction between electron and off-centre ionized donor is used to calculate ground state energy via the Ritz variational principle. The numerical approach developed enables access to the dependence of binding energy, coulomb correlation parameter, spatial extension and radial probability density with respect to core radius, shell radius and impurity position inside ZnS/CdSe core/shell nanostructure.

  16. Ground state energy and wave function of an off-centre donor in spherical core/shell nanostructures: Dielectric mismatch and impurity position effects

    International Nuclear Information System (INIS)

    Ibral, Asmaa; Zouitine, Asmae; Assaid, El Mahdi; Feddi, El Mustapha

    2014-01-01

    Ground state energy and wave function of a hydrogen-like off-centre donor impurity, confined anywhere in a ZnS/CdSe spherical core/shell nanostructure are determined in the framework of the envelope function approximation. Conduction band-edge alignment between core and shell of nanostructure is described by a finite height barrier. Dielectric constant mismatch at the surface where core and shell materials meet is taken into account. Electron effective mass mismatch at the inner surface between core and shell is considered. A trial wave function where coulomb attraction between electron and off-centre ionized donor is used to calculate ground state energy via the Ritz variational principle. The numerical approach developed enables access to the dependence of binding energy, coulomb correlation parameter, spatial extension and radial probability density with respect to core radius, shell radius and impurity position inside ZnS/CdSe core/shell nanostructure

  17. Environment sensitive embedding energies of impurities, and grain boundary stability in tantalum

    International Nuclear Information System (INIS)

    Krasko, G.L.

    1996-01-01

    Metalloid impurities have a very low solubility in tantalum, and therefore prefer to segregate at the grain boundaries (GBs). In order to analyze the energetics of the impurities on the tantalum GB, the LMTO calculations were performed on a simple 8-atom supercell emulating a typical (capped trigonal prism) GB environment. The so-called environment-sensitive embedding energies were calculated for hydrogen, boron, carbon, nitrogen, oxygen, phosphorus, and sulphur, as a function of the electron charge density due to the host atoms at the impurity site. The calculations showed that, at the electron density typical of a GB, carbon has the lowest energy (followed by Nitrogen and Boron) and thus would compete with the other impurities for the site on the GB, tending to displace them from the GB. The above energies were then used in a modified Finnis-Sinclair embedded atom approach for calculating the cohesive energies and the equilibrium interplanar distances in the vicinity of a (111) Σ3 tilt GB plane, both for the clean GB and that with an impurity. These distances were found to oscillate, returning to the value corresponding to the equilibrium spacing between (111) planes in bulk BCC tantalum by the 10th--12th plane off the GB. Carbon, nitrogen and boron somewhat dampen the deformation wave (making the oscillations less than in the clean GB), while oxygen, phosphorus and sulphur result in an increase of the oscillations. The cohesive energies follow the same trend, the GB with carbon being the most stable. Thus, carbon, nitrogen and boron may be thought of as being cohesion enhancers, while oxygen, phosphorus and sulphur result in decohesion effects

  18. Energy levels and far-infrared optical absorption of impurity doped semiconductor nanorings: Intense laser and electric fields effects

    Energy Technology Data Exchange (ETDEWEB)

    Barseghyan, M.G., E-mail: mbarsegh@ysu.am

    2016-11-10

    Highlights: • The electron-impurity interaction on energy levels in nanoring have been investigated. • The electron-impurity interaction on far-infrared absorption have been investigated. • The energy levels are more stable for higher values of electric field. - Abstract: The effects of electron-impurity interaction on energy levels and far-infrared absorption in semiconductor nanoring under the action of intense laser and lateral electric fields have been investigated. Numerical calculations are performed using exact diagonalization technique. It is found that the electron-impurity interaction and external fields change the energy spectrum dramatically, and also have significant influence on the absorption spectrum. Strong dependence on laser field intensity and electric field of lowest energy levels, also supported by the Coulomb interaction with impurity, is clearly revealed.

  19. Energy levels of GaAs/Al{sub x}Ga{sub 1-x}As/AlAs spherical quantum dot with an impurity

    Energy Technology Data Exchange (ETDEWEB)

    Boz, Figen Karaca, E-mail: figenb@trakya.edu.tr; Nisanci, Beyza; Aktas, Saban; Okan, S. Erol

    2016-11-30

    Highlights: • Energy levels and probability distribution of an electron in GaAs/AlxGa1-xAs/AlAs spherical quantum dot were calculated. • The size effects on the electronic binding energy were determined within a core/shell/shell model. • The differences between the impurity energies of the first and the second levels are detected. - Abstract: We have calculated the energy levels and the radial probability distributions of an electron with an impurity in a spherical quantum dot which is layered as GaAs/Al{sub x}Ga{sub 1-x}As/AlAs. The numerical method used is the fourth-order Runge–Kutta method in the framework of the effective mass approximation. The variation of the energy levels have been calculated as functions of the radius of the GaAs sphere and the thickness of Al{sub x}Ga{sub 1-x}As spherical layer considering effective mass and dielectric constant mismatches. The results have presented the importance of the geometry on the electronic properties of the spherical GaAs/Al{sub x}Ga{sub 1-x}As/AlAs quantum dot.

  20. Photoionization cross-section of donor impurity in spherical quantum dots under electric and intense laser fields

    International Nuclear Information System (INIS)

    Burileanu, L.M.

    2014-01-01

    Using a perturbative method we have investigated the behavior of the binding energy and photoionization cross-section of a donor impurity in spherical GaAs–GaAlAs quantum dots under the influence of electric and intense high-frequency laser fields. The dependencies of the binding energy and photoionization cross-section on electric and laser field strength, dot radius and impurity position were investigated. Our results show that the amplitude of photoionization cross-section grows with the dot radius increase and the peak of the cross-section blue shifts with the laser intensity increment. We have found that the binding energy is not a monotonically function of laser intensity: it decreases or increases depending on electric field regime. The studied effects are even more pronounced as the quantum dot radius is smaller. -- Highlights: • A photoionization cross-section study in quantum dots under laser and electric fields. • The photoionization cross-section peaks are red shifted by the electric field. • The photoionization cross-section peaks are blue shifted by the laser field. • The combined effects of applied fields strongly affect the binding energy

  1. Hydrostatic pressure effects on the {gamma}-X conduction band mixing and the binding energy of a donor impurity in GaAs-Ga{sub 1-x}Al{sub x}As quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Duque, C.A. [Instituto de Fisica, Universidad de Antioquia, AA 1226, Medellin (Colombia); Lopez, S.Y. [Facultad de Educacion, Universidad de Antioquia, AA 1226, Medellin (Colombia); Mora-Ramos, M.E. [Facultad de Ciencias, Universidad Autonoma del Estado de Morelos, Av. Universidad 1001, C.P. 62210, Cuernavaca (Mexico)

    2007-06-15

    Mixing between {gamma} and X valleys of the conduction band in GaAs-Ga{sub 1-x}Al{sub x}As quantum wells is investigated taken into account the effect of applied hydrostatic pressure. This effect is introduced via the pressure-dependent values of the corresponding energy gaps and the main band parameters. The mixing is considered along the lines of a phenomenological model. Variation of the confined ground state in the well as a function of the pressure is reported. The dependencies of the variationally calculated binding energy of a donor impurity with the hydrostatic pressure and well width are also presented. It is shown that the inclusion of the {gamma}-X mixing explains the non-linear behavior in the photoluminescence peak of confined exciton states that has been observed for pressures above 20 kbar. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Impurity diffusion activation energies in Al from first principles

    NARCIS (Netherlands)

    Simonovic, D.; Sluiter, M.H.

    2009-01-01

    Activation energies for vacancy-mediated impurity diffusion in face-centered-cubic aluminum have been computed ab initio for all technologically important alloying elements, as well as for most of the lanthanides. The so-called five-frequency rate model is used to establish the limiting vacancy

  3. Self-consistent tight-binding model of B and N doping in graphene

    DEFF Research Database (Denmark)

    Pedersen, Thomas Garm; Pedersen, Jesper Goor

    2013-01-01

    . The impurity potential depends sensitively on the impurity occupancy, leading to a self-consistency requirement. We solve this problem using the impurity Green's function and determine the self-consistent local density of states at the impurity site and, thereby, identify acceptor and donor energy resonances.......Boron and nitrogen substitutional impurities in graphene are analyzed using a self-consistent tight-binding approach. An analytical result for the impurity Green's function is derived taking broken electron-hole symmetry into account and validated by comparison to numerical diagonalization...

  4. Impurity induced neutralization of MeV energy protons in JET plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Gondhalekar, A [Commission of the European Communities, Abingdon (United Kingdom). JET Joint Undertaking; Korotkov, A A [AF Ioffe Institute, Saint Petersburg (Russian Federation)

    1994-07-01

    A model elucidating the role of carbon and beryllium, the main impurities in JET plasmas, in neutralizing MeV energy protons, which arise during ICRF heating of deuterium plasmas in the hydrogen minority heating mode D(H), and from D-D fusion reactions, is presented. The model establishes charge transfer from hydrogen-like impurity ions to protons as the main process for neutralization. Calculations for deducing the proton energy distribution function from measured hydrogen flux are described. The validity of the model is tested by using it to described the measured flux in different conditions of plasma heating and fueling. Further, it is used to deduce the background thermal deuterium atom density at the plasma center. 9 refs., 6 figs.

  5. Electronic structure and optical properties of triangular GaAs/AlGaAs quantum dots: Exciton and impurity states

    International Nuclear Information System (INIS)

    Tiutiunnyk, A.; Akimov, V.; Tulupenko, V.; Mora-Ramos, M.E.; Kasapoglu, E.; Ungan, F.; Sökmen, I.

    2016-01-01

    Electronic structure and optical properties in equilateral triangular GaAs/Al_0_._3Ga_0_._7As quantum dots are studied extensively. The effects of donor and acceptor impurity atoms positioned in the orthocenter of the triangle, as well as of the external DC electric field are taken into account. Binding energies of the impurity, exciton energies, interband photoluminescence peak positions as well as linear and non-linear optical properties in THz range caused by transitions between excitonic states are calculated and discussed.

  6. Donor impurity binding energies of coaxial GaAs / Alx Ga1 - x As cylindrical quantum wires in a parallel applied magnetic field

    Science.gov (United States)

    Tshipa, M.; Winkoun, D. P.; Nijegorodov, N.; Masale, M.

    2018-04-01

    Theoretical investigations are carried out of binding energies of a donor charge assumed to be located exactly at the center of symmetry of two concentric cylindrical quantum wires. The intrinsic confinement potential in the region of the inner cylinder is modeled in any one of the three profiles: simple parabolic, shifted parabolic or the polynomial potential. The potential inside the shell is taken to be a potential step or potential barrier of a finite height. Additional confinement of the charge carriers is due to the vector potential of the axial applied magnetic field. It is found that the binding energies attain maxima in their variations with the radius of the inner cylinder irrespective of the particular intrinsic confinement of the inner cylinder. As the radius of the inner cylinder is increased further, the binding energies corresponding to either the parabolic or the polynomial potentials attain minima at some critical core-radius. Finally, as anticipated, the binding energies increase with the increase of the parallel applied magnetic field. This behaviour of the binding energies is irrespective of the particular electric potential of the nanostructure or its specific dimensions.

  7. Optical-absorption spectra associated with shallow donor impurities in GaAs-(Ga,Al)As quantum-dots

    International Nuclear Information System (INIS)

    Silva Valencia, J.

    1995-08-01

    The binding energy of a hydrogenic donor impurity and the optical-absorption spectra associated with transitions between the n=1 valence level and the donor-impurity band were calculated for infinite barrier-well spherical GaAs-(Ga,Al)As quantum-dots of different radii, using the effective mass approximation within a variational scheme. An absorption peak associated with transitions involving impurities at the center of the well and a peak related with impurities at the edge of the dot were the main features observed for the different radii of the dots considered in the calculations. Also as a result of the higher electronic confinement in a quantum- dot, we found a much wider energy range of the absorption spectra when compared to infinite GaAs-(Ga,Al)As quantum-wells and quantum-well wires of width and diameter comparable to the diameter of the quantum dot. (author). 13 refs, 3 figs

  8. Electronic structure and optical properties of triangular GaAs/AlGaAs quantum dots: Exciton and impurity states

    Energy Technology Data Exchange (ETDEWEB)

    Tiutiunnyk, A. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Department of Physics, Donbass State Engineering Academy, Shkadinova 72, 84313 Kramatorsk (Ukraine); Akimov, V. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Department of Physics, Donbass State Engineering Academy, Shkadinova 72, 84313 Kramatorsk (Ukraine); Universidad de Medellín, Carrera 87 No 30-65 Medellín (Colombia); Tulupenko, V. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Department of Physics, Donbass State Engineering Academy, Shkadinova 72, 84313 Kramatorsk (Ukraine); Mora-Ramos, M.E. [Centro de Investigación en Ciencias, Instituto de Investigación en Ciencias Básicas y Aplicadas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, CP 62209 Cuernavaca, Morelos (Mexico); Kasapoglu, E. [Cumhuriyet University, Physics Department, 58140 Sivas (Turkey); Ungan, F. [Cumhuriyet University, Faculty of Technology, Deparment of Optical Engineering, 58140 Sivas (Turkey); Sökmen, I. [Department of Physics, Dokuz Eylül University, 35160 Buca, İzmir (Turkey); and others

    2016-03-01

    Electronic structure and optical properties in equilateral triangular GaAs/Al{sub 0.3}Ga{sub 0.7}As quantum dots are studied extensively. The effects of donor and acceptor impurity atoms positioned in the orthocenter of the triangle, as well as of the external DC electric field are taken into account. Binding energies of the impurity, exciton energies, interband photoluminescence peak positions as well as linear and non-linear optical properties in THz range caused by transitions between excitonic states are calculated and discussed.

  9. Electronic structures and magnetic properties of 3d and 4d transition-metal impurities in ferromagnetic Fe

    CERN Document Server

    Park, J H; Min, B I; Cho, H S

    2000-01-01

    Employing the self-consistent local approach, the tight-binding linear-muffin-tin orbital recursion method, we have investigated the electronic structures and the magnetic properties of 3d and 4d transition-metal (TM) impurities in ferromagnetic bcc Fe. In both 3d and 4d TM impurities, virtual bound states appear and are characterized by a high density of states in the energy spectrum. The characters of the states are studied by calculating the bond order between interaction orbitals. For early TM impurities, the states at the impurity sites have more antibonding characters, while the states at neighboring Fe sites have more bonding characters. For late TM impurities, the situation is reversed. late TM impurities of both the 3d and the 4d TM series have the same magnetic ordering as the host Fe atoms whereas early TM impurities have magnetic moments antiparallel to that of the host. As for the Mn impurity, an inward relaxation of neighboring Fe atoms stabilizes the antiferromagnetic ordering with respect to t...

  10. Impurity-related optical properties in rectangular-transverse section GaAs-Ga{sub 1-x}Al{sub x}As quantum well wires: Hydrostatic pressure and electric field effects

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez, J.W.; Duque, C.A. [Instituto de Fisica, Universidad de Antioquia, AA 1226, Medellin (Colombia); Lopez, S.Y. [Facultad de Educacion, Universidad de Antioquia, AA 1226, Medellin (Colombia); Rodriguez, A.H. [Instituto de Fisica, Universidad Nacional Autonoma de Mexico (UNAM), Apdo. Postal 20-364, San Angel 01000, Mexico DF (Mexico); Porras-Montenegro, N. [Departamento de Fisica, Universidad del Valle, AA 25360, Cali (Colombia)

    2007-01-15

    Using a variational procedure within the effective mass approximation, we have calculated the influence of an applied electric field and hydrostatic pressure on the shallow-impurity-related optical properties in a rectangular-transverse section GaAs-Ga{sub 1-x}Al{sub x}As quantum well wire. The electric field is applied in the plane of the transverse section of the wire and different angular directions have been considered. The results presented are for the impurity binding energy, its corresponding density of impurity states, and impurity-related transition energy and polarizability. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  11. Impurity magnetopolaron in a parabolic quantum dot: the squeezed-state variational approach

    International Nuclear Information System (INIS)

    Kandemir, B S; Cetin, A

    2005-01-01

    We present a calculation of the ground-state binding energy of an impurity magnetopolaron confined in a three-dimensional (3D) parabolic quantum dot potential, in the framework of a variational approach based on two successive canonical transformations. First, we apply a displaced-oscillator type unitary transformation to diagonalize the relevant Froehlich Hamiltonian. Second, a single-mode squeezed-state transformation is introduced to deal with bilinear terms arising from the first transformation. Finally, the parameters of these transformations together with the parameters included in the electronic trial wavefunction are determined variationally to obtain the ground-state binding energy of an impurity magnetopolaron confined in a 3D parabolic quantum dot potential. Our approach has two advantages: first, the displaced-oscillator transformation allows one to obtain results valid for whole range of electron-phonon coupling strength since it is a special combination of Lee-Low-Pines and Huybrechts (LLP-H) canonical transformations, and second, the later transformation improves all-coupling results. It has been shown that the effects of quadratic terms arising from the all-coupling approach are very important and should be taken into account in studying the size-dependent physical properties of nanostructured materials

  12. Shallow donor impurities in different shaped double quantum wells under the hydrostatic pressure and applied electric field

    International Nuclear Information System (INIS)

    Kasapoglu, E.; Sari, H.; Sokmen, I.

    2005-01-01

    The combined electric field and hydrostatic pressure effects on the binding energy of the donor impurity in double triangle quantum well (DTQW), double graded (DGQW) and double square (DSQW) GaAs-(Ga,Al)As quantum wells are calculated by using a variational technique within the effective-mass approximation. The results have been obtained in the presence of an electric field applied along the growth direction as a function of hydrostatic pressure, the impurity position, barrier width and the geometric shape of the double quantum wells

  13. Impurity-related nonlinear optical properties in delta-doped quantum rings: Electric field effects

    Energy Technology Data Exchange (ETDEWEB)

    Restrepo, R.L., E-mail: rrestre@gmail.com [Escuela de Ingeniería de Antioquia-EIA, Medellín (Colombia); Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Morales, A.L. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Martínez-Orozco, J.C. [Unidad Académica de Física, Universidad Autónoma de Zacatecas, CP 98060, Zacatecas (Mexico); Baghramyan, H.M.; Barseghyan, M.G. [Department of Solid State Physics, Yerevan State University, Al. Manookian 1, 0025 Yerevan (Armenia); Mora-Ramos, M.E. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia); Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Ave. Universidad 1001, CP 62209, Cuernavaca, Morelos (Mexico); Duque, C.A. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia)

    2014-11-15

    Using a variational procedure within the effective mass approximation, we have calculated the donor impurity binding energy for the ground (1s-like) and the excited (2p{sub z}-like) states as well as the impurity-related nonlinear optical absorption and relative changes in the refraction index in a GaAs single quantum ring with axial n-type delta-doping. The delta-like potential along the z-direction is an approximate model analytically described using a Lorentzian function with two parameters. Additionally we consider the application of an electric field along the z-direction. It is found that the changes in the geometry of the quantum ring, the change in the 2D impurity density of the delta-like doping, and different values of the electric field lead to a shifting of the resonant peaks of the optical responses spectrum.

  14. Impurity-related nonlinear optical properties in delta-doped quantum rings: Electric field effects

    International Nuclear Information System (INIS)

    Restrepo, R.L.; Morales, A.L.; Martínez-Orozco, J.C.; Baghramyan, H.M.; Barseghyan, M.G.; Mora-Ramos, M.E.; Duque, C.A.

    2014-01-01

    Using a variational procedure within the effective mass approximation, we have calculated the donor impurity binding energy for the ground (1s-like) and the excited (2p z -like) states as well as the impurity-related nonlinear optical absorption and relative changes in the refraction index in a GaAs single quantum ring with axial n-type delta-doping. The delta-like potential along the z-direction is an approximate model analytically described using a Lorentzian function with two parameters. Additionally we consider the application of an electric field along the z-direction. It is found that the changes in the geometry of the quantum ring, the change in the 2D impurity density of the delta-like doping, and different values of the electric field lead to a shifting of the resonant peaks of the optical responses spectrum

  15. Role of codeposited impurities during growth. I. Explaining distinctive experimental morphology on Cu(0 0 1)

    Science.gov (United States)

    Hamouda, Ajmi Bh.; Sathiyanarayanan, Rajesh; Pimpinelli, Alberto; Einstein, T. L.

    2011-01-01

    A unified explanation of the physics underlying all the distinctive features of the growth instabilities observed on Cu vicinals has long eluded theorists. Recently, kinetic Monte Carlo studies showed that codeposition of impurities during growth could account for the key distinctive experimental observations [Hamouda , Phys. Rev. BPLRBAQ0556-280510.1103/PhysRevB.77.245430 77, 245430 (2008)]. To identify the responsible impurity atom, we compute the nearest-neighbor binding energies (ENN) and terrace diffusion barriers (Ed) for several candidate impurity atoms on Cu(0 0 1) using DFT-based VASP. Our calculations show that codeposition (with Cu) of midtransition elements, such as Fe, Mn, and W, could—in conjunction with substantial Ehrlich-Schwoebel barriers—cause the observed instabilities; when the experimental setup is considered, W emerges to be the most likely candidate. We discuss the role of impurities in nanostructuring of surfaces.

  16. P-shell hyperon binding energies

    International Nuclear Information System (INIS)

    Koetsier, D.; Amos, K.

    1991-01-01

    A shell model for lambda hypernuclei has been used to determine the binding energy of the hyperon in nuclei throughout the p shell. Conventional (Cohen and Kurath) potential energies for nucleon-nucleon interactions were used with hyperon-nucleon interactions taken from Nijmegen one boson exchange potentials. The hyperon binding energies calculated from these potentials compare well with measured values. 7 refs., 2 figs

  17. Multi-energy soft-x-ray technique for impurity transport measurements in the fusion plasma edge

    International Nuclear Information System (INIS)

    Clayton, D J; Tritz, K; Stutman, D; Finkenthal, M; Kumar, D; Kaye, S M; LeBlanc, B P; Paul, S; Sabbagh, S A

    2012-01-01

    A new diagnostic technique was developed to produce high-resolution impurity transport measurements of the steep-gradient edge of fusion plasmas. Perturbative impurity transport measurements were performed for the first time in the NSTX plasma edge (r/a ∼ 0.6 to the SOL) with short neon gas puffs, and the resulting line and continuum emission was measured with the new edge multi-energy soft-x-ray (ME-SXR) diagnostic. Neon transport is modeled with the radial impurity transport code STRAHL and the resulting x-ray emission is computed using the ADAS atomic database. The radial transport coefficient profiles D(r) and v(r), and the particle flux from the gas puff Φ(t), are the free parameters in this model and are varied to find the best fit to experimental x-ray emissivity measurements, with bolometry used to constrain the impurity source. Initial experiments were successful and results were consistent with previous measurements of core impurity transport and neoclassical transport calculations. New diagnostic tools will be implemented on NSTX-U to further improve these transport measurements. (paper)

  18. Impurity diffusion in transition-metal oxides

    International Nuclear Information System (INIS)

    Peterson, N.L.

    1982-06-01

    Intrinsic tracer impurity diffusion measurements in ceramic oxides have been primarily confined to CoO, NiO, and Fe 3 O 4 . Tracer impurity diffusion in these materials and TiO 2 , together with measurements of the effect of impurities on tracer diffusion (Co in NiO and Cr in CoO), are reviewed and discussed in terms of impurity-defect interactions and mechanisms of diffusion. Divalent impurities in divalent solvents seem to have a weak interaction with vacancies whereas trivalent impurities in divalent solvents strongly influence the vacancy concentrations and significantly reduce solvent jump frequencies near a trivalent impurity. Impurities with small ionic radii diffuse more slowly with a larger activation energy than impurities with larger ionic radii for all systems considered in this review. Cobalt ions (a moderate size impurity) diffuse rapidly along the open channels parallel to the c-axis in TiO 2 whereas chromium ions (a smaller-sized impurity) do not. 60 references, 11 figures

  19. Binding energies of cluster ions

    International Nuclear Information System (INIS)

    Parajuli, R.; Matt, S.; Scheier, P.; Echt, O.; Stamatovic, A.; Maerk, T.D.

    2002-01-01

    The binding energy of charged clusters may be measured by analyzing the kinetic energy released in the metastable decay of mass selected parent ions. Using finite heat bath theory to determine the binding energies of argon, neon, krypton, oxygen and nitrogen from their respective average kinetic energy released were carried out. A high-resolution double focussing two-sector mass spectrometer of reversed Nier-Johnson type geometry was used. MIKE ( mass-analysed ion kinetic energy) were measured to investigate decay reactions of mass-selected ions. For the inert gases neon (Ne n + ), argon (Ar n + ) and krypton (Kr n + ), it is found that the binding energies initially decrease with increasing size n and then level off at a value above the enthalpy of vaporization of the condensed phase. Oxygen cluster ions shown a characteristic dependence on cluster size (U-shape) indicating a change in the metastable fragmentation mechanism when going from the dimer to the decamer ion. (nevyjel)

  20. Stark shift and photoionization cross section of on-center and off-center donor impurity in a core/shell ellipsoidal quantum dot

    Science.gov (United States)

    Shi, L.; Yan, Z. W.

    2018-04-01

    Within the framework of the effective-mass approximation and by using a variational method, the Stark shift of on-center and off-center donor impurity binding energies and photoionization cross section under a z-direction electric field in a prolate (oblate) core/shell ellipsoidal quantum dot has been studied. We have calculated the Stark shift as a function of the core and shell sizes and shapes, electric field, and impurity position. We also discuss the photoionization cross section as a function of photon energy with different core and shell sizes and shapes, electric field strengths, and impurity positions. The results show that the Stark shift depends strongly on the impurity position, it could be positive or negative. The core and shell sizes and shapes also have a pronounce influence on the Stark shift, and the Stark shift changes with them is non-monotonic, especially when the impurity is located at the -z-axis, the situation will become complicated. In addition, the core and shell sizes and shapes, impurity position, and electric field also have an important influence on the photoionization cross section. In particular, the photoionization cross section will vanish when the impurity is located at center of spherical core with spherical or prolate shell case at zero field.

  1. Impurity bound states in mesoscopic topological superconducting loops

    Science.gov (United States)

    Jin, Yan-Yan; Zha, Guo-Qiao; Zhou, Shi-Ping

    2018-06-01

    We study numerically the effect induced by magnetic impurities in topological s-wave superconducting loops with spin-orbit interaction based on spin-generalized Bogoliubov-de Gennes equations. In the case of a single magnetic impurity, it is found that the midgap bound states can cross the Fermi level at an appropriate impurity strength and the circulating spin current jumps at the crossing point. The evolution of the zero-energy mode can be effectively tuned by the located site of a single magnetic impurity. For the effect of many magnetic impurities, two independent midway or edge impurities cannot lead to the overlap of zero modes. The multiple zero-energy modes can be effectively realized by embedding a single Josephson junction with impurity scattering into the system, and the spin current displays oscillatory feature with increasing the layer thickness.

  2. Impurity-induced states in superconducting heterostructures

    Science.gov (United States)

    Liu, Dong E.; Rossi, Enrico; Lutchyn, Roman M.

    2018-04-01

    Heterostructures allow the realization of electronic states that are difficult to obtain in isolated uniform systems. Exemplary is the case of quasi-one-dimensional heterostructures formed by a superconductor and a semiconductor with spin-orbit coupling in which Majorana zero-energy modes can be realized. We study the effect of a single impurity on the energy spectrum of superconducting heterostructures. We find that the coupling between the superconductor and the semiconductor can strongly affect the impurity-induced states and may induce additional subgap bound states that are not present in isolated uniform superconductors. For the case of quasi-one-dimensional superconductor/semiconductor heterostructures we obtain the conditions for which the low-energy impurity-induced bound states appear.

  3. Binding energy and single-particle energies in the 16O Region

    International Nuclear Information System (INIS)

    Fiase, J.O.; Sharma, L.K.

    2004-01-01

    In this paper we present the binding energy of 16 O together with single-particle energies in the oxygen region by folding together a Hamiltonian in the rest-frame of the nucleus with two-body correlation functions based on the Nijmegen potential. We have found that the binding energies are very sensitive to the core radius rc and that the effects of tensor correlations are non-negligible.Our calculated binding energy, E B = - 127.8 MeV with r c = 0.241 fm compares well with the experimental binding energy, E B = - 127.6 MeV

  4. Impurity effects on ionic-liquid-based supercapacitors

    International Nuclear Information System (INIS)

    Liu, Kun; Lian, Cheng; Henderson, Douglas; Wu, Jianzhong

    2016-01-01

    Small amounts of an impurity may affect the key properties of an ionic liquid and such effects can be dramatically amplified when the electrolyte is under confinement. Here the classical density functional theory is employed to investigate the impurity effects on the microscopic structure and the performance of ionic-liquid-based electrical double-layer capacitors, also known as supercapacitors. Using a primitive model for ionic species, we study the effects of an impurity on the double layer structure and the integral capacitance of a room temperature ionic liquid in model electrode pores and find that an impurity strongly binding to the surface of a porous electrode can significantly alter the electric double layer structure and dampen the oscillatory dependence of the capacitance with the pore size of the electrode. Meanwhile, a strong affinity of the impurity with the ionic species affects the dependence of the integral capacitance on the pore size. Up to 30% increase in the integral capacitance can be achieved even at a very low impurity bulk concentration. As a result, by comparing with an ionic liquid mixture containing modified ionic species, we find that the cooperative effect of the bounded impurities is mainly responsible for the significant enhancement of the supercapacitor performance.

  5. Impurity effects on ionic-liquid-based supercapacitors

    Science.gov (United States)

    Liu, Kun; Lian, Cheng; Henderson, Douglas; Wu, Jianzhong

    2017-02-01

    Small amounts of an impurity may affect the key properties of an ionic liquid and such effects can be dramatically amplified when the electrolyte is under confinement. Here the classical density functional theory is employed to investigate the impurity effects on the microscopic structure and the performance of ionic-liquid-based electrical double-layer capacitors, also known as supercapacitors. Using a primitive model for ionic species, we study the effects of an impurity on the double layer structure and the integral capacitance of a room temperature ionic liquid in model electrode pores and find that an impurity strongly binding to the surface of a porous electrode can significantly alter the electric double layer structure and dampen the oscillatory dependence of the capacitance with the pore size of the electrode. Meanwhile, a strong affinity of the impurity with the ionic species affects the dependence of the integral capacitance on the pore size. Up to 30% increase in the integral capacitance can be achieved even at a very low impurity bulk concentration. By comparing with an ionic liquid mixture containing modified ionic species, we find that the cooperative effect of the bounded impurities is mainly responsible for the significant enhancement of the supercapacitor performance.

  6. Impurity Induced Phase Competition and Supersolidity

    Science.gov (United States)

    Karmakar, Madhuparna; Ganesh, R.

    2017-12-01

    Several material families show competition between superconductivity and other orders. When such competition is driven by doping, it invariably involves spatial inhomogeneities which can seed competing orders. We study impurity-induced charge order in the attractive Hubbard model, a prototypical model for competition between superconductivity and charge density wave order. We show that a single impurity induces a charge-ordered texture over a length scale set by the energy cost of the competing phase. Our results are consistent with a strong-coupling field theory proposed earlier in which superconducting and charge order parameters form components of an SO(3) vector field. To discuss the effects of multiple impurities, we focus on two cases: correlated and random distributions. In the correlated case, the CDW puddles around each impurity overlap coherently leading to a "supersolid" phase with coexisting pairing and charge order. In contrast, a random distribution of impurities does not lead to coherent CDW formation. We argue that the energy lowering from coherent ordering can have a feedback effect, driving correlations between impurities. This can be understood as arising from an RKKY-like interaction, mediated by impurity textures. We discuss implications for charge order in the cuprates and doped CDW materials such as NbSe2.

  7. Ab-initio study of C and O impurities in uranium nitride

    International Nuclear Information System (INIS)

    Lopes, Denise Adorno; Claisse, Antoine; Olsson, Pär

    2016-01-01

    Uranium nitride (UN) has been considered a potential fuel for Generation IV (GEN-IV) nuclear reactors as well as a possible new fuel for Light Water Reactors (LWR), which would permit an extension of the fuel residence time in the reactor. Carbon and oxygen impurities play a key role in the UN microstructure, influencing important parameters such as creep, swelling, gas release under irradiation, compatibility with structural steel and coolants, and thermal stability. In this work, a systematic study of the electronic structure of UN containing C and O impurities using first-principles calculations by the Density Functional Theory (DFT) method is presented. In order to describe accurately the localized U 5f electrons, the DFT + U formalism was adopted. Moreover, to avoid convergence toward metastable states, the Occupation Matrix Control (OMC) methodology was applied. The incorporation of C and O in the N-vacancy is found to be energetically favorable. In addition, only for O, the incorporation in the interstitial position is energetically possible, showing some degree of solubility for this element in this site. The binding energies show that the pairs (C−N_v_a_c) and (O−N_v_a_c) interact much further than the other defects, which indicate the possible occurrence of vacancy drag phenomena and clustering of these impurities in grain boundaries, dislocations and free surfaces. The migration energy of an impurity by single N-vacancy show that C and O employ different paths during diffusion. Oxygen migration requires significantly lower energy than carbon. This fact is due to flexibility in the U−O chemical bonds, which bend during the diffusion forming a pseudo UO_2 coordination. On the other hand, C and N have a directional and inflexible chemical bond with uranium; always requiring the octahedral coordination. These findings provide detailed insight into how these impurities behave in the UN matrix, and can be of great interest for assisting the development

  8. Ab-initio study of C and O impurities in uranium nitride

    Energy Technology Data Exchange (ETDEWEB)

    Lopes, Denise Adorno; Claisse, Antoine; Olsson, Pär, E-mail: polsson@kth.se

    2016-09-15

    Uranium nitride (UN) has been considered a potential fuel for Generation IV (GEN-IV) nuclear reactors as well as a possible new fuel for Light Water Reactors (LWR), which would permit an extension of the fuel residence time in the reactor. Carbon and oxygen impurities play a key role in the UN microstructure, influencing important parameters such as creep, swelling, gas release under irradiation, compatibility with structural steel and coolants, and thermal stability. In this work, a systematic study of the electronic structure of UN containing C and O impurities using first-principles calculations by the Density Functional Theory (DFT) method is presented. In order to describe accurately the localized U 5f electrons, the DFT + U formalism was adopted. Moreover, to avoid convergence toward metastable states, the Occupation Matrix Control (OMC) methodology was applied. The incorporation of C and O in the N-vacancy is found to be energetically favorable. In addition, only for O, the incorporation in the interstitial position is energetically possible, showing some degree of solubility for this element in this site. The binding energies show that the pairs (C−N{sub vac}) and (O−N{sub vac}) interact much further than the other defects, which indicate the possible occurrence of vacancy drag phenomena and clustering of these impurities in grain boundaries, dislocations and free surfaces. The migration energy of an impurity by single N-vacancy show that C and O employ different paths during diffusion. Oxygen migration requires significantly lower energy than carbon. This fact is due to flexibility in the U−O chemical bonds, which bend during the diffusion forming a pseudo UO{sub 2} coordination. On the other hand, C and N have a directional and inflexible chemical bond with uranium; always requiring the octahedral coordination. These findings provide detailed insight into how these impurities behave in the UN matrix, and can be of great interest for assisting the

  9. Excited-states of hydrogenic-like impurities in InGaN–GaN spherical QD: Electric field effect

    Energy Technology Data Exchange (ETDEWEB)

    El Ghazi, Haddou, E-mail: hadghazi@gmail.com [LPS, Faculty of Sciences, Dhar EL Mehrez, B.P 1796 Atlas Fez (Morocco); Special Mathematics, CPGE Kénitra (Morocco); Jorio, Anouar [LPS, Faculty of Sciences, Dhar EL Mehrez, B.P 1796 Atlas Fez (Morocco)

    2013-12-01

    By means of a traditional Ritz variational method within the effective-mass and single parabolic band approximations, the excited-states energy with and without the existence of the impurity is performed. Externally applied electric field and system radius effects are considered in wurtzite (In,Ga)N–GaN spherical quantum dot with finite potential barrier. The normalized binding energy is also reported. Compared to the previous theoretical findings, a good agreement is shown.

  10. Excited-states of hydrogenic-like impurities in InGaN–GaN spherical QD: Electric field effect

    International Nuclear Information System (INIS)

    El Ghazi, Haddou; Jorio, Anouar

    2013-01-01

    By means of a traditional Ritz variational method within the effective-mass and single parabolic band approximations, the excited-states energy with and without the existence of the impurity is performed. Externally applied electric field and system radius effects are considered in wurtzite (In,Ga)N–GaN spherical quantum dot with finite potential barrier. The normalized binding energy is also reported. Compared to the previous theoretical findings, a good agreement is shown

  11. Excited states of hydrogen shallow impurities in GaAs-Ga Al As quantum wells

    International Nuclear Information System (INIS)

    Neves Carneiro, Gleise das

    1994-01-01

    The study of shallow impurities in semiconductor heterostructures, such as quantum and superlattices, has been of continuous interest over the last years. Successful comparisons between experimental results photoluminescence: N.N Ledentsov et al., Appl. Phys. A 54, 261 (1992) and theoretical calculations [L.E. Oliveira and G.D. Mahan, Phys. Rev. B 47, 2406 (1993)] constitute a strong motivation for an in-depth theoretical study. We present a variational calculation of the binding energies of shallow donors in a Ga-As-AlGaAs quantum well. The energies and variational wave functions associated to the ground state (1s-like) as well as some excited states (2s, 2p xy , 2p xy , 3s, 3p xy , and 3p like) are obtained as functions of the position of the impurity (z i ) in the well. The density of impurity states, intra-donor transition strengths and the infrared absorption spectra are calculated for some of these excited states and results compared with previous theoretical [S. Fraizzoli, F. Bassani, and R. Buczko, Phys. rev. B 41, 5096 (1990)] and experimental works [N.C. Jarosik et al., Phys. Rev. Lett. 54, 1283 (1985). (author)

  12. Complexity of Quantum Impurity Problems

    Science.gov (United States)

    Bravyi, Sergey; Gosset, David

    2017-12-01

    We give a quasi-polynomial time classical algorithm for estimating the ground state energy and for computing low energy states of quantum impurity models. Such models describe a bath of free fermions coupled to a small interacting subsystem called an impurity. The full system consists of n fermionic modes and has a Hamiltonian {H=H_0+H_{imp}}, where H 0 is quadratic in creation-annihilation operators and H imp is an arbitrary Hamiltonian acting on a subset of O(1) modes. We show that the ground energy of H can be approximated with an additive error {2^{-b}} in time {n^3 \\exp{[O(b^3)]}}. Our algorithm also finds a low energy state that achieves this approximation. The low energy state is represented as a superposition of {\\exp{[O(b^3)]}} fermionic Gaussian states. To arrive at this result we prove several theorems concerning exact ground states of impurity models. In particular, we show that eigenvalues of the ground state covariance matrix decay exponentially with the exponent depending very mildly on the spectral gap of H 0. A key ingredient of our proof is Zolotarev's rational approximation to the {√{x}} function. We anticipate that our algorithms may be used in hybrid quantum-classical simulations of strongly correlated materials based on dynamical mean field theory. We implemented a simplified practical version of our algorithm and benchmarked it using the single impurity Anderson model.

  13. Polaronic effects on the off-center donor impurity in AlAs/GaAs/SiO2 spherical core/shell quantum dots

    Science.gov (United States)

    El Haouari, M.; Feddi, E.; Dujardin, F.; Restrepo, R. L.; Mora-Ramos, M. E.; Duque, C. A.

    2017-11-01

    The ground state of a conduction electron coupled to an off-center impurity donor in a AlAS/GaAs spherical core/shell quantum dot is investigated theoretically. The image-charge effect and the influence of the electron-polar-LO-phonon interaction are considered. The electron-impurity binding energy is calculated via a variational procedure and is reported both as a function of the shell width and of the radial position of the donor atom. The polaronic effects on this quantity are particularly discussed.

  14. Insulator-semimetallic transition in quasi-1D charged impurity-infected armchair boron-nitride nanoribbons

    Science.gov (United States)

    Dinh Hoi, Bui; Yarmohammadi, Mohsen

    2018-04-01

    We address control of electronic phase transition in charged impurity-infected armchair-edged boron-nitride nanoribbons (ABNNRs) with the local variation of Fermi energy. In particular, the density of states of disordered ribbons produces the main features in the context of pretty simple tight-binding model and Green's functions approach. To this end, the Born approximation has been implemented to find the effect of π-band electron-impurity interactions. A modulation of the π-band depending on the impurity concentrations and scattering potentials leads to the phase transition from insulator to semimetallic. We present here a detailed physical meaning of this transition by studying the treatment of massive Dirac fermions. From our findings, it is found that the ribbon width plays a crucial role in determining the electronic phase of disordered ABNNRs. The obtained results in controllable gap engineering are useful for future experiments. Also, the observations in this study have also fueled interest in the electronic properties of other 2D materials.

  15. Hydrostatic pressure and temperature effects on the binding energy and optical absorption of a multilayered quantum dot with a parabolic confinement

    International Nuclear Information System (INIS)

    Ortakaya, Sami; Kirak, Muharrem

    2016-01-01

    The influence of hydrostatic pressure, temperature, and impurity on the electronic and optical properties of spherical core/shell/well/shell (CSWS) nanostructure with parabolic confinement potential is investigated theoretically. The energy levels and wave functions of the structure are calculated by using shooting method within the effective-mass approximation. The numerical results show that the ground state donor binding energy as a function layer thickness very sensitively depends on the magnitude of pressure and temperature. Also, we investigate the probability distributions to understand clearly electronic properties. The obtained results show that the existence of the pressure and temperature has great influence on the electronic and optical properties. (paper)

  16. The impurity transport in HT-6M tokamak

    International Nuclear Information System (INIS)

    Xu Wei; Wan Baonian; Xie Jikang

    2003-01-01

    The space-time profile of impurities has been measured with a multichannel visible spectroscopic detect system and UV rotation-mirror system in the HT-6M tokamak. An ideal impurity transport code has been used to simulate impurities (carbon and oxygen) behaviour during the OHM discharge. The profiles of impurities diffusion and convection coefficient, impurities ion densities in different ionized state, loss power density and effective charge number have been derived. The impurity behaviour during low-hybrid current drive has also been analyzed, the results show that the confinement of particles, impurities and energy has been improved, and emission power and effective charge number have been reduced

  17. STM tunneling through a quantum wire with a side-attached impurity

    International Nuclear Information System (INIS)

    Kwapinski, T.; Krawiec, M.; Jalochowski, M.

    2008-01-01

    The STM tunneling through a quantum wire (QW) with a side-attached impurity (atom, island) is investigated using a tight-binding model and the non-equilibrium Keldysh Green function method. The impurity can be coupled to one or more QW atoms. The presence of the impurity strongly modifies the local density of states of the wire atoms, thus influences the STM tunneling through all the wire atoms. The transport properties of the impurity itself are also investigated mainly as a function of the wire length and the way it is coupled to the wire. It is shown that the properties of the impurity itself and the way it is coupled to the wire strongly influence the STM tunneling, the density of states and differential conductance

  18. Isotope effect with energy-dependent density of states and impurities

    International Nuclear Information System (INIS)

    Williams, P.J.; Carbotte, J.P.

    1992-01-01

    We have calculated the total isotope coefficient β in a model where there is energy-dependent structure in the electronic density of states. We model the structure with a simple Lorentzian. In our calculation, doping has the effect of shifting the Fermi level and broadening the structure in the density of states. We have treated the dopants both as normal and as magnetic impurities. The asymmetry observed in the experimental data is found in our results. However, the complete range of values observed is difficult to reproduce. We question also whether the shifts in Fermi level required in such models are reasonable

  19. The effect of impurity level on ultrafine-grained microstructures and their stability in low stacking fault energy silver

    International Nuclear Information System (INIS)

    Hegedus, Zoltan; Gubicza, Jeno; Kawasaki, Megumi; Chinh, Nguyen Q.; Fogarassy, Zsolt; Langdon, Terence G.

    2011-01-01

    Highlights: → Effect of impurity content on microstructure in ECAP-processed silver was studied. → There is a lower degree of twinning in the less pure material for high strains. → The samples processed for 4-16 passes showed self-annealing during storage at RT. → Small increase of impurity level resulted in a much better stability at RT. - Abstract: The effect of impurity content on the evolution of microstructure in low stacking fault energy silver processed by severe plastic deformation (SPD) was studied. The SPD-processing was carried out on 4N5 and 4N purity Ag samples by equal-channel angular pressing (ECAP) up to 16 passes. It was found that, although the minimum grain size and the maximum dislocation density were not affected by the different impurity atom content, there is a lower degree of twinning in the less pure material for high number of passes. The small increase of impurity level from 4N5 to 4N in Ag resulted in a significantly better thermal stability at room temperature for the ultrafine-grained microstructures obtained by ECAP.

  20. How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.

    Science.gov (United States)

    Kaus, Joseph W; Harder, Edward; Lin, Teng; Abel, Robert; McCammon, J Andrew; Wang, Lingle

    2015-06-09

    Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the

  1. How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations

    Science.gov (United States)

    2016-01-01

    Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the

  2. Skyrmions with low binding energies

    Energy Technology Data Exchange (ETDEWEB)

    Gillard, Mike, E-mail: m.n.gillard@leeds.ac.uk; Harland, Derek, E-mail: d.g.harland@leeds.ac.uk; Speight, Martin, E-mail: speight@maths.leeds.ac.uk

    2015-06-15

    Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values.

  3. Skyrmions with low binding energies

    International Nuclear Information System (INIS)

    Gillard, Mike; Harland, Derek; Speight, Martin

    2015-01-01

    Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values

  4. Skyrmions with low binding energies

    Directory of Open Access Journals (Sweden)

    Mike Gillard

    2015-06-01

    Full Text Available Nuclear binding energies are investigated in two variants of the Skyrme model: the first replaces the usual Skyrme term with a term that is sixth order in derivatives, and the second includes a potential that is quartic in the pion fields. Solitons in the first model are shown to deviate significantly from ansätze previously assumed in the literature. The binding energies obtained in both models are lower than those obtained from the standard Skyrme model, and those obtained in the second model are close to the experimental values.

  5. Effect of magnetic field on the donor impurity in CdTe/Cd1-xMnxTe quantum well wire

    Science.gov (United States)

    Kalpana, P.; Reuben, A. Merwyn Jasper D.; Nithiananthi, P.; Jayakumar, K.

    2016-05-01

    The donor impurity binding energy in CdTe / Cd1-xMnxTe QWW with square well confinement along x - direction and parabolic confinement along y - direction under the influence of externally applied magnetic field has been computed using variational principle in the effective mass approximation. The spin polaronic shift has also been computed. The results are presented and discussed.

  6. The effect of carbon impurities on molybdenum surface morphology evolution under high-flux low-energy helium ion irradiation

    International Nuclear Information System (INIS)

    Tripathi, J.K.; Novakowski, T.J.; Gonderman, S.; Bharadwaj, N.; Hassanein, A.

    2016-01-01

    We report on the role of carbon (C) impurities, in molybdenum (Mo) fuzz evolutions on Mo surface during 100 eV He + ion irradiations. In this study we considered 0.01, 0.05, and 0.5% C + ion impurities in He + ion irradiations. For introducing such tiny C + ion impurities, gas mixtures of He and CH 4 have been chosen in following ratios; 99.95: 0.05, 99.75: 0.25, and 97.5: 2.5. Apart from these three cases, two additional cases, 100% He + ion (for Mo fuzz growth due to only He + ions) and 100% H + ion (for confirming the significance of tiny 0.04–2.0% H + ions in terms of Mo fuzz evolutions on Mo surface, if any), have also been considered. Ion energy (100 eV), ion fluence (2.6 × 10 24  ions m −2 ), and target temperature (923 K) were kept constant for each experiment and their selections were based on our previous studies [1,2]. Our study shows homogeneously populated and highly dense Mo fuzz evolutions on entire Mo surface for 100% He + ion irradiation case. Enhancement of C + ion impurities in He + ions causes a sequential reduction in Mo fuzz evolutions, leading to almost complete prevention of Mo fuzz evolutions for 0.5% C + ion impurity concentrations. Additionally, no fuzz formation for 100% H + ion irradiation at all, were seen (apart from some tiny nano-structuring, in very limited regions). This indicates that there is no significant role of H + ions in Mo fuzz evolutions (at least for such tiny amount, 0.04–2.0% H + ions). The study is significant to understand the behavior of potential high-Z plasma facing components (PFCs), in the, presence of tiny amount of C impurities, for nuclear fusion relevant applications. - Highlights: • Mo Fuzz evolutions due to low-energy high-flux 100% He + ion irradiation. • Sequential reduction in Mo fuzz evolutions with increasing C + ion impurities in He + ions. • Almost complete prevention of Mo fuzz evolutions for 0.5% C + ion impurity in He + ions. • No Mo fuzz formation for 100% H + ion

  7. Binding energy effects in cascade evolution and sputtering

    International Nuclear Information System (INIS)

    Robinson, M.T.

    1995-06-01

    The MARLOWE model was extended to include a binding energy dependent on the local crystalline order, so that atoms are bound less strongly to their lattice sites near surfaces or associated damage. Sputtering and cascade evolution were studied on the examples of self-ion irradiations of Cu and Au monocrystals. In cascades, the mean binding energy is reduced ∼8% in Cu with little dependence on the initial recoil energy; in Au, it is reduced ∼9% at 1 keV and ∼15% at 100 keV. In sputtering, the mean binding energy is reduced ∼8% in Cu and ∼15% in Au with little energy dependence; the yields are increased about half as much. Most sites from which sputtered atoms originate are isolated in both metals. Small clusters of such sites occur in Cu, but there are some large clusters in Au, especially in [111] targets. There are always more large clusters with damage-dependent binding than with a constant binding energy, but only a few clusters are compact enough to be regarded as pits

  8. Effects of impurities on radiation damage in InP

    International Nuclear Information System (INIS)

    Yamaguchi, M.; Ando, K.

    1986-01-01

    Strong impurity effects upon introduction and annealing behavior of radiation-induced defects in InP irradiated with 1-MeV electrons have been found. The main defect center of 0.37-eV hole trap H4 in p-InP, which must be due to a point defect, is annealed even at room temperature. Its annealing rate is found to be proportional to the 2/3 power of the preirradiation carrier concentration in InP. Moreover, the density of the hole trap H5 (E/sub v/+0.52 eV) in p-InP, which must be due to a point defect--impurity complex, increases with increase in the InP carrier concentration. These results suggest that the radiation-induced defects in InP must recover through long-range diffusion mediated by impurity atoms. A model is proposed in which point defects diffuse to sinks through impurities so as to disappear or bind impurities so as to form point defect--impurity complexes. In addition to the long-range diffusion mechanism, the possibility of charge-state effects responsible for the thermal annealing of radiation-induced defects in InP is also discussed

  9. Mobile impurities in ferromagnetic liquids

    Science.gov (United States)

    Kantian, Adrian; Schollwoeck, Ulrich; Giamarchi, Thierry

    2011-03-01

    Recent work has shown that mobile impurities in one dimensional interacting systems may exhibit behaviour that differs strongly from that predicted by standard Tomonaga-Luttinger liquid theory, with the appearance of power-law divergences in the spectral function signifying sublinear diffusion of the impurity. Using time-dependent matrix product states, we investigate a range of cases of mobile impurities in systems beyond the analytically accessible examples to assess the existence of a new universality class of low-energy physics in one-dimensional systems. Correspondence: Adrian.Kantian@unige.ch This work was supported in part by the Swiss SNF under MaNEP and division II.

  10. Low-energy excitations in impurity substituted CuGeO3

    International Nuclear Information System (INIS)

    Jones, B. R.; Sushkov, A. B.; Musfeldt, J. L.; Wang, Y. J.; Revcolevschi, A.; Dhalenne, G.

    2001-01-01

    We report far-infrared reflectance measurements of Zn- and Si-doped CuGeO 3 single crystals as a function of applied magnetic field at low temperature. Overall, the low-energy far-infrared spectra are extraordinarily sensitive to the various phase boundaries in the H-T diagram, with the features being especially rich in the low-temperature dimerized state. Zn impurity substitution rapidly collapses the 44 cm -1 zone-boundary spin Peierls gap, although broadened magnetic excitations are observed at the lightest doping level (0.2%) and a remnant is still observable at 0.7% substitution. In a 0.7% Si-doped sample, there is no evidence of the spin gap. Impurity substitution effects on the intensity of the 98 cm -1 zone-folding mode are striking as well. The lightly doped Zn crystals display an enhanced response, and even at intermediate doping levels, the mode intensity is larger than that in the pristine material. The Si-doped sample also displays an increased intensity of the 98 cm -1 mode in the spin Peierls phase relative to the pure material. The observed trends are discussed in terms of the effect of disorder on the spin gap and 98 cm -1 mode, local oscillator strength sum rules, and broken selection rules

  11. Implicit ligand theory for relative binding free energies

    Science.gov (United States)

    Nguyen, Trung Hai; Minh, David D. L.

    2018-03-01

    Implicit ligand theory enables noncovalent binding free energies to be calculated based on an exponential average of the binding potential of mean force (BPMF)—the binding free energy between a flexible ligand and rigid receptor—over a precomputed ensemble of receptor configurations. In the original formalism, receptor configurations were drawn from or reweighted to the apo ensemble. Here we show that BPMFs averaged over a holo ensemble yield binding free energies relative to the reference ligand that specifies the ensemble. When using receptor snapshots from an alchemical simulation with a single ligand, the new statistical estimator outperforms the original.

  12. Quasiparticle Properties of a Mobile Impurity in a Bose-Einstein Condensate.

    Science.gov (United States)

    Christensen, Rasmus Søgaard; Levinsen, Jesper; Bruun, Georg M

    2015-10-16

    We develop a systematic perturbation theory for the quasiparticle properties of a single impurity immersed in a Bose-Einstein condensate. Analytical results are derived for the impurity energy, effective mass, and residue to third order in the impurity-boson scattering length. The energy is shown to depend logarithmically on the scattering length to third order, whereas the residue and the effective mass are given by analytical power series. When the boson-boson scattering length equals the boson-impurity scattering length, the energy has the same structure as that of a weakly interacting Bose gas, including terms of the Lee-Huang-Yang and fourth order logarithmic form. Our results, which cannot be obtained within the canonical Fröhlich model of an impurity interacting with phonons, provide valuable benchmarks for many-body theories and for experiments.

  13. Ce3+ 5d-centroid shift and vacuum referred 4f-electron binding energies of all lanthanide impurities in 150 different compounds

    International Nuclear Information System (INIS)

    Dorenbos, Pieter

    2013-01-01

    A review on the wavelengths of all five 4f–5d transitions for Ce 3+ in about 150 different inorganic compounds (fluorides, chlorides, bromides, iodides, oxides, sulfides, selenides, nitrides) is presented. It provides data on the centroid shift and the crystal field splitting of the 5d-configuration which are then used to estimate the Eu 2+ inter 4f-electron Coulomb repulsion energy U(6,A) in compound A. The four semi-empirical models (the redshift model, the centroid shift model, the charge transfer model, and the chemical shift model) on lanthanide levels that were developed past 12 years are briefly reviewed. It will be demonstrated how those models together with the collected data of this work and elsewhere can be united to construct schemes that contain the binding energy of electrons in the 4f and 5d states for each divalent and each trivalent lanthanide ion relative to the vacuum energy. As example the vacuum referred binding energy schemes for LaF 3 and La 2 O 3 will be constructed. - Highlights: ► An compilation on all five Ce 3+ 4f–5d energies in 150 inorganic compounds is presented. ► The relationship between the 5d centroid shift and host cation electronegativity id demonstrated. ► The electronic structure scheme of the lanthanides in La 2 O 3 and LaF 3 is presented.

  14. Funnel metadynamics as accurate binding free-energy method

    Science.gov (United States)

    Limongelli, Vittorio; Bonomi, Massimiliano; Parrinello, Michele

    2013-01-01

    A detailed description of the events ruling ligand/protein interaction and an accurate estimation of the drug affinity to its target is of great help in speeding drug discovery strategies. We have developed a metadynamics-based approach, named funnel metadynamics, that allows the ligand to enhance the sampling of the target binding sites and its solvated states. This method leads to an efficient characterization of the binding free-energy surface and an accurate calculation of the absolute protein–ligand binding free energy. We illustrate our protocol in two systems, benzamidine/trypsin and SC-558/cyclooxygenase 2. In both cases, the X-ray conformation has been found as the lowest free-energy pose, and the computed protein–ligand binding free energy in good agreement with experiments. Furthermore, funnel metadynamics unveils important information about the binding process, such as the presence of alternative binding modes and the role of waters. The results achieved at an affordable computational cost make funnel metadynamics a valuable method for drug discovery and for dealing with a variety of problems in chemistry, physics, and material science. PMID:23553839

  15. Local order dependent impurity levels in alloy semiconductors

    International Nuclear Information System (INIS)

    Silva, C.E.T.G. da; Ecole Normale Superieure, 75 - Paris

    1981-01-01

    We develop a one band/may sites model for an isoelectronic impurity in a semiconductor alloy. The cluster-Bethe-lattice approximation is used to study the dependence of the impurity energy level upon the short range order (SRO) of the alloy. The Kikuchi parametrization is used to describe the latter. We take into account diagonal disorder only, with possible off-diagonal relaxation around the impurity site. All the inequivalent clusters of the impurity site and its first nearest neighbours are considered, thus including the important short range alloy potential fluctuations. Results are presented for the local density of impurity states, for different degrees of SRO in the alloy. (Author) [pt

  16. Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations

    Science.gov (United States)

    Lapelosa, Mauro; Gallicchio, Emilio; Levy, Ronald M.

    2011-01-01

    The Binding Energy Distribution Analysis Method (BEDAM) is employed to compute the standard binding free energies of a series of ligands to a FK506 binding protein (FKBP12) with implicit solvation. Binding free energy estimates are in reasonably good agreement with experimental affinities. The conformations of the complexes identified by the simulations are in good agreement with crystallographic data, which was not used to restrain ligand orientations. The BEDAM method is based on λ -hopping Hamiltonian parallel Replica Exchange (HREM) molecular dynamics conformational sampling, the OPLS-AA/AGBNP2 effective potential, and multi-state free energy estimators (MBAR). Achieving converged and accurate results depends on all of these elements of the calculation. Convergence of the binding free energy is tied to the level of convergence of binding energy distributions at critical intermediate states where bound and unbound states are at equilibrium, and where the rate of binding/unbinding conformational transitions is maximal. This finding mirrors similar observations in the context of order/disorder transitions as for example in protein folding. Insights concerning the physical mechanism of ligand binding and unbinding are obtained. Convergence for the largest FK506 ligand is achieved only after imposing strict conformational restraints, which however require accurate prior structural knowledge of the structure of the complex. The analytical AGBNP2 model is found to underestimate the magnitude of the hydrophobic driving force towards binding in these systems characterized by loosely packed protein-ligand binding interfaces. Rescoring of the binding energies using a numerical surface area model corrects this deficiency. This study illustrates the complex interplay between energy models, exploration of conformational space, and free energy estimators needed to obtain robust estimates from binding free energy calculations. PMID:22368530

  17. Modeling impurity-assisted chain creation in noble-metal break junctions

    International Nuclear Information System (INIS)

    Di Napoli, S; Thiess, A; Blügel, S; Mokrousov, Y

    2012-01-01

    In this work we present the generalization of the model for chain formation in break junctions, introduced by Thiess et al (2008 Nano Lett. 8 2144), to zigzag transition-metal chains with s and p impurities. We apply this extended model to study the producibility trends for noble-metal chains with impurities, often present in break junction experiments, namely, Cu, Ag and Au chains with H, C, O and N adatoms. Providing the material-specific parameters for our model from systematic full-potential linearized augmented plane-wave first-principles calculations, we find that the presence of such impurities crucially affects the binding properties of the noble-metal chains. We reveal that both the impurity-induced bond strengthening and the formation of zigzag bonds can lead to a significantly enhanced probability for chain formation in break junctions. (paper)

  18. Effect of impurity radiation on tokamak equilibrium

    International Nuclear Information System (INIS)

    Rebut, P.H.; Green, B.J.

    1977-01-01

    The energy loss from a tokamak plasma due to the radiation from impurities is of great importance in the overall energy balance. Taking the temperature dependence of this loss for two impurities characteristic of those present in existing tokamak plasmas, the condition for radial power balance is derived. For the impurities considered (oxygen and iron) it is found that the radiation losses are concentrated in a thin outer layer of the plasma and the equilibrium condition places an upper limit on the plasma paraticle number density in this region. This limiting density scales with mean current density in the same manner as is experimentally observed for the peak number density of tokamak plasmas. The stability of such equilibria is also discussed. (author)

  19. Observations of long impurity confinement times in the ISX tokamak

    Energy Technology Data Exchange (ETDEWEB)

    Burrell, K H; Wong, S K; Muller, III, C H; Hacker, M P [General Atomic Co., San Diego, CA (USA); Ketterer, H E; Isler, R C; Lazarus, E A [Oak Ridge National Lab., TN (USA)

    1981-08-01

    The transport of small amounts of silicon and aluminium injected into plasmas in the Impurity Study Experiment (ISX) tokamak is studied. By monitoring the time behaviour of ultra-violet spectral lines emitted by various charge states of those impurities and comparing this behaviour to the predictions of a multi-species impurity transport code, it is found that both impurity penetration times and impurity containment times are consistent with neoclassical predictions. The observed impurity containment times, which are greater than three times the energy containment time, are consistent with the inward convection predicted by neoclassical theory.

  20. Effects of alloying and transmutation impurities on stability and mobility of helium in tungsten under a fusion environment

    International Nuclear Information System (INIS)

    Wu Xuebang; Kong Xiangshan; You Yuwei; Liu, C.S.; Fang, Q.F.; Chen Junling; Luo, G.-N.; Wang Zhiguang

    2013-01-01

    The behaviour of helium in metals is particularly significant in fusion research due to the He-induced degradation of materials. A small amount of impurities introduced either by intentional alloying or by transmutation reactions, will interact with He and lead the microstructure and mechanical properties of materials to change. In this paper, we present the results of first-principles calculations on the interactions of He with impurities and He diffusion around them in tungsten (W), including the interstitials Be, C, N, O, and substitutional solutes Re, Ta, Tc, Nb, V, Os, Ti, Si, Zr, Y and Sc. We find that the trapping radii of interstitial atoms on He are much larger than those of substitutional solutes. The binding energies between the substitutional impurities and He increase linearly with the relative charge densities at the He occupation site, indicating that He atoms easily aggregate at the low charge density site. The sequence of diffusion energy barriers of He around the possible alloying elements is Ti > V > Os > Ta > Re. The present results suggest that Ta might be chosen as a relatively suitable alloying element compared with other possible ones. (paper)

  1. The effect of carbon impurities on molybdenum surface morphology evolution under high-flux low-energy helium ion irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Tripathi, J.K., E-mail: jtripat@purdue.edu; Novakowski, T.J.; Gonderman, S.; Bharadwaj, N.; Hassanein, A.

    2016-09-15

    We report on the role of carbon (C) impurities, in molybdenum (Mo) fuzz evolutions on Mo surface during 100 eV He{sup +} ion irradiations. In this study we considered 0.01, 0.05, and 0.5% C{sup +} ion impurities in He{sup +} ion irradiations. For introducing such tiny C{sup +} ion impurities, gas mixtures of He and CH{sub 4} have been chosen in following ratios; 99.95: 0.05, 99.75: 0.25, and 97.5: 2.5. Apart from these three cases, two additional cases, 100% He{sup +} ion (for Mo fuzz growth due to only He{sup +} ions) and 100% H{sup +} ion (for confirming the significance of tiny 0.04–2.0% H{sup +} ions in terms of Mo fuzz evolutions on Mo surface, if any), have also been considered. Ion energy (100 eV), ion fluence (2.6 × 10{sup 24} ions m{sup −2}), and target temperature (923 K) were kept constant for each experiment and their selections were based on our previous studies [1,2]. Our study shows homogeneously populated and highly dense Mo fuzz evolutions on entire Mo surface for 100% He{sup +} ion irradiation case. Enhancement of C{sup +} ion impurities in He{sup +} ions causes a sequential reduction in Mo fuzz evolutions, leading to almost complete prevention of Mo fuzz evolutions for 0.5% C{sup +} ion impurity concentrations. Additionally, no fuzz formation for 100% H{sup +} ion irradiation at all, were seen (apart from some tiny nano-structuring, in very limited regions). This indicates that there is no significant role of H{sup +} ions in Mo fuzz evolutions (at least for such tiny amount, 0.04–2.0% H{sup +} ions). The study is significant to understand the behavior of potential high-Z plasma facing components (PFCs), in the, presence of tiny amount of C impurities, for nuclear fusion relevant applications. - Highlights: • Mo Fuzz evolutions due to low-energy high-flux 100% He{sup +} ion irradiation. • Sequential reduction in Mo fuzz evolutions with increasing C{sup +} ion impurities in He{sup +} ions. • Almost complete prevention of Mo

  2. Binding-energy distribution and dephasing of localized biexcitons

    DEFF Research Database (Denmark)

    Langbein, Wolfgang Werner; Hvam, Jørn Märcher; Umlauff, M.

    1997-01-01

    We report on the binding energy and dephasing of localized biexciton states in narrow ZnSe multiple quantum wells. The measured binding-energy distribution of the localized biexcitons shows a width of 2.2 meV centered at 8.5 meV, and is fairly independent of the exciton localization energy. In fo...

  3. On binding energy of trions in bulk materials

    Science.gov (United States)

    Filikhin, Igor; Kezerashvili, Roman Ya.; Vlahovic, Branislav

    2018-03-01

    We study the negatively T- and positively T+ charged trions in bulk materials in the effective mass approximation within the framework of a potential model. The binding energies of trions in various semiconductors are calculated by employing Faddeev equation in configuration space. Results of calculations of the binding energies for T- are consistent with previous computational studies and are in reasonable agreement with experimental measurements, while the T+ is unbound for all considered cases. The mechanism of formation of the binding energy of trions is analyzed by comparing contributions of a mass-polarization term related to kinetic energy operators and a term related to the Coulomb repulsion of identical particles.

  4. Binding energy of two-dimensional biexcitons

    DEFF Research Database (Denmark)

    Singh, Jai; Birkedal, Dan; Vadim, Lyssenko

    1996-01-01

    Using a model structure for a two-dimensional (2D) biexciton confined in a quantum well, it is shown that the form of the Hamiltonian of the 2D biexciton reduces into that of an exciton. The binding energies and Bohr radii of a 2D biexciton in its various internal energy states are derived...... analytically using the fractional dimension approach. The ratio of the binding energy of a 2D biexciton to that of a 2D exciton is found to be 0.228, which agrees very well with the recent experimental value. The results of our approach are compared with those of earlier theories....

  5. Spectroscopical studies of impurities in the belt pinch HECTOR

    International Nuclear Information System (INIS)

    Singethan, J.

    1981-04-01

    In this paper UV-line-intensity measurements of impurities are presented, which have been performed in the belt-pinch HECTOR. From the line-intensities impurity concentrations and information on the radiation losses is be obtained. At temperatures below 100 eV, the energy loss due to line emission of oxygen and carbon impurities is one of the most important electron energy loss mechanisms. Thus the measurement and calculation of the radiation losses is of particular relevance. Furthermore the electron temperature time dependence can be obtained by comparing the line intensity time dependence with the solution of the respective rate equations. (orig./HT) [de

  6. Impurities and conductivity in a D-wave superconductor

    International Nuclear Information System (INIS)

    Balatsky, A.V.

    1994-01-01

    Impurity scattering in the unitary limit produces low energy quasiparticles with anisotropic spectrum in a two-dimensional d-wave superconductor. The authors describe a new quasi-one-dimensional limit of the quasiparticle scattering, which might occur in a superconductor with short coherence length and with finite impurity potential range. The dc conductivity in a d-wave superconductor is predicted to be proportional to the normal state scattering rate and is impurity-dependent. They show that quasi-one-dimensional regime might occur in high-T c superconductors with Zn impurities at low temperatures T approx-lt 10 K

  7. Impurity control in TFTR

    International Nuclear Information System (INIS)

    Cecchi, J.L.

    1980-06-01

    The control of impurities in TFTR will be a particularly difficult problem due to the large energy and particle fluxes expected in the device. As part of the TFTR Flexibility Modification (TEM) project, a program has been implemented to address this problem. Transport code simulations are used to infer an impurity limit criterion as a function of the impurity atomic number. The configurational designs of the limiters and associated protective plates are discussed along with the consideration of thermal and mechanical loads due to normal plasma operation, neutral beams, and plasma disruptions. A summary is given of the materials-related research, which has been a collaborative effort involving groups at Argonne National Laboratory, Sandia Laboratories, and Princeton Plasma Physics Laboratory. Conceptual designs are shown for getterng systems capable of regenerating absorbed tritium. Research on this topic by groups at the previously mentioned laboratories and SAES Research Laboratory is reviewed

  8. Impact of protein and ligand impurities on ITC-derived protein-ligand thermodynamics.

    Science.gov (United States)

    Grüner, Stefan; Neeb, Manuel; Barandun, Luzi Jakob; Sielaff, Frank; Hohn, Christoph; Kojima, Shun; Steinmetzer, Torsten; Diederich, François; Klebe, Gerhard

    2014-09-01

    The thermodynamic characterization of protein-ligand interactions by isothermal titration calorimetry (ITC) is a powerful tool in drug design, giving valuable insight into the interaction driving forces. ITC is thought to require protein and ligand solutions of high quality, meaning both the absence of contaminants as well as accurately determined concentrations. Ligands synthesized to deviating purity and protein of different pureness were titrated by ITC. Data curation was attempted also considering information from analytical techniques to correct stoichiometry. We used trypsin and tRNA-guanine transglycosylase (TGT), together with high affinity ligands to investigate the effect of errors in protein concentration as well as the impact of ligand impurities on the apparent thermodynamics. We found that errors in protein concentration did not change the thermodynamic properties obtained significantly. However, most ligand impurities led to pronounced changes in binding enthalpy. If protein binding of the respective impurity is not expected, the actual ligand concentration was corrected for and the thus revised data compared to thermodynamic properties obtained with the respective pure ligand. Even in these cases, we observed differences in binding enthalpy of about 4kJ⋅mol(-1), which is considered significant. Our results indicate that ligand purity is the critical parameter to monitor if accurate thermodynamic data of a protein-ligand complex are to be recorded. Furthermore, artificially changing fitting parameters to obtain a sound interaction stoichiometry in the presence of uncharacterized ligand impurities may lead to thermodynamic parameters significantly deviating from the accurate thermodynamic signature. Copyright © 2014 Elsevier B.V. All rights reserved.

  9. Exciton Binding Energy of Monolayer WS2

    Science.gov (United States)

    Zhu, Bairen; Chen, Xi; Cui, Xiaodong

    2015-03-01

    The optical properties of monolayer transition metal dichalcogenides (TMDC) feature prominent excitonic natures. Here we report an experimental approach to measuring the exciton binding energy of monolayer WS2 with linear differential transmission spectroscopy and two-photon photoluminescence excitation spectroscopy (TP-PLE). TP-PLE measurements show the exciton binding energy of 0.71 +/- 0.01 eV around K valley in the Brillouin zone.

  10. Impurity levels: corrections to the effective mass approximation

    International Nuclear Information System (INIS)

    Bentosela, F.

    1977-07-01

    Some rigorous results concerning the effective mass approximation used for the calculation of the impurity levels in semiconductors are presented. Each energy level is expressed as an asymptotic series in the inverse of the dielectric constant K, in the case where the impurity potential is 1/μ

  11. Variational method for magnetic impurities in metals: impurity pairs

    Energy Technology Data Exchange (ETDEWEB)

    Oles, A M [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany, F.R.); Chao, K A [Linkoeping Univ. (Sweden). Dept. of Physics and Measurement Technology

    1980-01-01

    Applying a variational method to the generalized Wolff model, we have investigated the effect of impurity-impurity interaction on the formation of local moments in the ground state. The direct coupling between the impurities is found to be more important than the interaction between the impurities and the host conduction electrons, as far as the formation of local moments is concerned. Under certain conditions we also observe different valences on different impurities.

  12. Trapping of He clusters by inert-gas impurities in tungsten: First-principles predictions and experimental validation

    Energy Technology Data Exchange (ETDEWEB)

    Nguyen-Manh, Duc, E-mail: duc.nguyen@ccfe.ac.uk; Dudarev, S.L.

    2015-06-01

    Properties of point defects resulting from the incorporation of inert-gas atoms in bcc tungsten are investigated systematically using first-principles density functional theory (DFT) calculations. The most stable configuration for the interstitial neon, argon, krypton and xenon atoms is the tetrahedral site, similarly to what was found earlier for helium in W. The calculated formation energies for single inert-gas atoms at interstitial sites as well as at substitutional sites are much larger for Ne, Ar, Kr and Xe than for He. While the variation of the energy of insertion of inert-gas defects into interstitial configurations can be explained by a strong effect of their large atomic size, the trend exhibited by their substitutional energies is more likely related to the covalent interaction between the noble gas impurity atoms and the tungsten atoms. There is a remarkable variation exhibited by the energy of interaction between inert-gas impurities and vacancies, where a pronounced size effect is observed when going from He to Ne, Ar, Kr, Xe. The origin of this trend is explained by electronic structure calculations showing that p-orbitals play an important part in the formation of chemical bonds between a vacancy and an atom of any of the four inert-gas elements in comparison with helium, where the latter contains only 1s{sup 2} electrons in the outer shell. The binding energies of a helium atom trapped by five different defects (He-v, Ne-v, Ar-v, Kr-v, Xe-v, where v denotes a vacancy in bcc-W) are all in excellent agreement with experimental data derived from thermal desorption spectroscopy. Attachment of He clusters to inert gas impurity atom traps in tungsten is analysed as a function of the number of successive trapping helium atoms. Variation of the Young modulus due to inert-gas impurities is analysed on the basis of data derived from DFT calculations.

  13. Predicting accurate absolute binding energies in aqueous solution

    DEFF Research Database (Denmark)

    Jensen, Jan Halborg

    2015-01-01

    Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic. In this paper I summarize some of the many factors that could easily contribute 1-3 kcal......-represented by continuum models. While I focus on binding free energies in aqueous solution the approach also applies (with minor adjustments) to any free energy difference such as conformational or reaction free energy differences or activation free energies in any solvent....

  14. Energy Trapping, Release, and Transport in Three-Dimensional Energetic Solids and Molecular Crystals: Theory of Defects and Impurities.

    Science.gov (United States)

    1984-12-31

    and 3. T. Waber, Concerning the Trapping of Positrons in Ionic Solids, in Positron Annihilation , P. G. Coleman, S. C. Sharma and L. M. Diana, Eds., 682...1982). *144. A. B. Kunz and 3. T. Waber, A Theoretical Study of the Binding of Positrons to Gaseous Molecules, in Positron Annihilation . P. G. Coleman, S...variety of other cases which include systems in unusual charge states such as Fe + in SrTiOz or Fe in MgO . Impurity systems in their excited states are

  15. Stacking change in MoS2 bilayers induced by interstitial Mo impurities.

    Science.gov (United States)

    Cortés, Natalia; Rosales, Luis; Orellana, Pedro A; Ayuela, Andrés; González, Jhon W

    2018-02-01

    We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS 2 bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine bilayer, because the most stable form of stacking changes from AA' (undoped) into AB' (doped). The occurrence of Mo impurities in different positions shows their split electronic levels in the energy gap, following octahedral and tetrahedral crystal fields. The energy stability is related to the accommodation of Mo impurities compacted in hollow sites between layers. Other less stable configurations for Mo dopants have larger interlayer distances and band gaps than those for the most stable stacking. Our findings suggest possible applications such as exciton trapping in layers around impurities, and the control of bilayer stacking by Mo impurities in the growth process.

  16. Impurities block the alpha to omega martensitic transformation in titanium.

    Science.gov (United States)

    Hennig, Richard G; Trinkle, Dallas R; Bouchet, Johann; Srinivasan, Srivilliputhur G; Albers, Robert C; Wilkins, John W

    2005-02-01

    Impurities control phase stability and phase transformations in natural and man-made materials, from shape-memory alloys to steel to planetary cores. Experiments and empirical databases are still central to tuning the impurity effects. What is missing is a broad theoretical underpinning. Consider, for example, the titanium martensitic transformations: diffusionless structural transformations proceeding near the speed of sound. Pure titanium transforms from ductile alpha to brittle omega at 9 GPa, creating serious technological problems for beta-stabilized titanium alloys. Impurities in the titanium alloys A-70 and Ti-6Al-4V (wt%) suppress the transformation up to at least 35 GPa, increasing their technological utility as lightweight materials in aerospace applications. These and other empirical discoveries in technological materials call for broad theoretical understanding. Impurities pose two theoretical challenges: the effect on the relative phase stability, and the energy barrier of the transformation. Ab initio methods calculate both changes due to impurities. We show that interstitial oxygen, nitrogen and carbon retard the transformation whereas substitutional aluminium and vanadium influence the transformation by changing the d-electron concentration. The resulting microscopic picture explains the suppression of the transformation in commercial A-70 and Ti-6Al-4V alloys. In general, the effect of impurities on relative energies and energy barriers is central to understanding structural phase transformations.

  17. Effect of magnetic field on the donor impurity in CdTe/Cd{sub 1-x}Mn{sub x}Te quantum well wire

    Energy Technology Data Exchange (ETDEWEB)

    Kalpana, P.; Nithiananthi, P.; Jayakumar, K., E-mail: kjkumar-gri@rediffmail.com [Nanostructure Lab, Department of Physics, Gandhigram Rural University, Gandhigram – 624 302, Tamilnadu (India); Reuben, A. Merwyn Jasper D. [Department of Physics, School of Engineering, Saveetha University, Thandalam, Chennai-600104, TamilNadu (India)

    2016-05-23

    The donor impurity binding energy in CdTe / Cd{sub 1-x}Mn{sub x}Te QWW with square well confinement along x – direction and parabolic confinement along y – direction under the influence of externally applied magnetic field has been computed using variational principle in the effective mass approximation. The spin polaronic shift has also been computed. The results are presented and discussed.

  18. An energy conservation approach to adsorbate-induced surface stress and the extraction of binding energy using nanomechanics

    Science.gov (United States)

    Pinnaduwage, Lal A.; Boiadjiev, Vassil I.; Hawk, John E.; Gehl, Anthony C.; Fernando, Gayanath W.; Rohana Wijewardhana, L. C.

    2008-03-01

    Surface stress induced by molecular adsorption in three different binding processes has been studied experimentally using a microcantilever sensor. A comprehensive free-energy analysis based on an energy conservation approach is proposed to explain the experimental observations. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. The released binding energy appears to be almost exclusively channeled to the surface energy, and energy distribution to other channels, including heat, appears to be inactive for this micromechanical system. When this excess surface energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such vapor phase experiments were conducted for three binding processes: physisorption, hydrogen bonding, and chemisorption. Binding energies for these three processes were also estimated.

  19. An energy conservation approach to adsorbate-induced surface stress and the extraction of binding energy using nanomechanics

    Energy Technology Data Exchange (ETDEWEB)

    Pinnaduwage, Lal A; Boiadjiev, Vassil I; Hawk, John E; Gehl, Anthony C [Oak Ridge National Laboratory, PO Box 2008, Oak Ridge, TN 37831-6122 (United States); Fernando, Gayanath W [Physics Department, University of Connecticut, Storrs, CT 06269 (United States); Wijewardhana, L C Rohana [Physics Department, University of Cincinnati, Cincinnati, OH 45221 (United States)

    2008-03-12

    Surface stress induced by molecular adsorption in three different binding processes has been studied experimentally using a microcantilever sensor. A comprehensive free-energy analysis based on an energy conservation approach is proposed to explain the experimental observations. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. The released binding energy appears to be almost exclusively channeled to the surface energy, and energy distribution to other channels, including heat, appears to be inactive for this micromechanical system. When this excess surface energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such vapor phase experiments were conducted for three binding processes: physisorption, hydrogen bonding, and chemisorption. Binding energies for these three processes were also estimated.

  20. Non-Fermi-liquid theory of a compactified Anderson single-impurity model

    International Nuclear Information System (INIS)

    Zhang, G.; Hewson, A.C.

    1996-01-01

    We consider a version of the symmetric Anderson impurity model (compactified) which has a non-Fermi-liquid weak-coupling regime. We find that in the Majorana fermion representation the perturbation theory can be conveniently developed in terms of Pfaffian determinants and we use this formalism to calculate the impurity free energy, self-energies, and vertex functions. We derive expressions for the impurity and the local conduction-electron charge and spin-dynamical susceptibilities in terms of the impurity self-energies and vertex functions. In the second-order perturbation theory, a linear temperature dependence of the electrical resistivity is obtained, and the leading corrections to the impurity specific heat are found to behave as TlnT. The impurity static susceptibilities have terms in lnT to zero, first, and second order, and corrections of ln 2 T to second order as well. The conduction-electron static susceptibilities, and the singlet superconducting paired static susceptibility at the impurity site, have second-order corrections lnT, which indicate that a singlet conduction-electron pairing resonance forms at the Fermi level (the chemical potential). When the perturbation theory is extended to third order logarithmic divergences are found in the only vertex function Γ 0,1,2,3 (0,0,0,0), which is nonvanishing in the zero-frequency limit. We use the multiplicative renormalization-group (RG) method to sum all the leading-order logarithmic contributions. This gives a weak-coupling low-temperature energy scale T c =Δexp[-(1/9)(πΔ/U) 2 ], which is the combination of the two independent coupling parameters. The RG scaling equation is derived and shows that the dimensionless coupling constant bar U=U/πΔ is increased as the high-energy scale Δ is reduced, so our perturbational results can be justified in the regime T approx-gt T c

  1. Microscopic models of impurities in silicon

    International Nuclear Information System (INIS)

    Assali, L.V.C.

    1985-01-01

    The study of electronic structure of insulated and complex puntual impurities in silicon responsible by the appearing of deep energy levels in the forbiden band of semiconductor, is presented. The molecular cluster model with the treatment of surface orbitals by Watson sphere within the formalism of Xα multiple scattering method, was used. The electronic structures of three clusters representative of perfect silicon crystal, which were used for the impurity studies, are presented. The method was applied to analyse insulated impurities of substitutional and interstitial hydrogen (Si:H and Si:H i ), subtitutional and interstitial iron in neutral and positive charge states (Si:Fe 0 , + , Si:Fe 0 , + ) and substitutional gold in three charge states(Si,Au - , 0 , + ). The thetraedic interstitial defect of silicon (Si:Si i ) was also studied. The complex impurities: neighbour iron pair in the lattice (Si:Fe 2 ), substitutional gold-interstitial iron pair (Si:Au s Fe) and substitutional boron-interstitial hydrogen pair (Si:B s H i ), were analysed. (M.C.K.) [pt

  2. In-gap bound states induced by interstitial Fe impurities in iron-based superconductors

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Degang, E-mail: degangzhang@yahoo.com

    2015-12-15

    Highlights: • We provide an explanation for the interesting STM observation of the robust zero energy bound state on the interstitial Fe impurities in iron-based superconductors. - Abstract: Based on a two-orbit four-band tight binding model, we investigate the low-lying electronic states around the interstitial excess Fe ions in the iron-based superconductors by using T-matrix approach. It is shown that the local density of states at the interstitial Fe impurity (IFI) possesses a strong resonance inside the gap, which seems to be insensitive to the doping and the pairing symmetry in the Fe–Fe plane, while a single or two resonances appear at the nearest neighboring (NN) Fe sites. The location and height of the resonance peaks only depend on the hopping t and the pairing parameter Δ{sub I} between the IFI and the NN Fe sites. These in-gap resonances are originated in the Andreev’s bound states due to the quasiparticle tunneling through the IFI, leading to the change of the magnitude of the superconducting order parameter. When both t and Δ{sub I} are small, this robust zero-energy bound state near the IFI is consistent with recent scanning tunneling microscopy observations.

  3. Binding energies of hypernuclei and hypernuclear interactions

    Energy Technology Data Exchange (ETDEWEB)

    Bodmer, A.R. [Argonne National Lab., IL (United States)]|[Univ. of Illinois, Chicago, IL (United States). Dept. of Physics; Murali, S.; Usmani, Q.N. [Jamia Millia Islamia, New Delhi (India). Dept. of Physics

    1996-05-01

    In part 1 the effect of nuclear core dynamics on the binding energies of {Lambda} hypernuclei is discussed in the framework of variational correlated wave functions. In particular, the authors discuss a new rearrangement energy contribution and its effect on the core polarization. In part 2 they consider the interpretation of the {Lambda} single-particle energy in terms of basic {Lambda}-nuclear interactions using a local density approximation based on a Fermi hypernetted chain calculation of the A binding to nuclear matter. To account for the data strongly repulsive 3-body {Lambda}NN forces are required. Also in this framework they discuss core polarization for medium and heavier hypernuclei.

  4. Binding energies of hypernuclei and hypernuclear interactions

    International Nuclear Information System (INIS)

    Bodmer, A.R.; Univ. of Illinois, Chicago, IL; Murali, S.; Usmani, Q.N.

    1996-01-01

    In part 1 the effect of nuclear core dynamics on the binding energies of Λ hypernuclei is discussed in the framework of variational correlated wave functions. In particular, the authors discuss a new rearrangement energy contribution and its effect on the core polarization. In part 2 they consider the interpretation of the Λ single-particle energy in terms of basic Λ-nuclear interactions using a local density approximation based on a Fermi hypernetted chain calculation of the A binding to nuclear matter. To account for the data strongly repulsive 3-body ΛNN forces are required. Also in this framework they discuss core polarization for medium and heavier hypernuclei

  5. Self-consistent Green’s-function technique for bulk and surface impurity calculations: Surface core-level shifts by complete screening

    DEFF Research Database (Denmark)

    Aldén, M.; Abrikosov, I. A.; Johansson, B.

    1994-01-01

    of the frozen-core and atomic-sphere approximation but, in addition, includes the dipole contribution to the intersphere potential. Within the concept of complete screening, we identify the surface core-level binding-energy shift with the surface segregation energy of a core-ionized atom and use the Green......'s-function impurity technique in a comprehensive study of the surface core-level shifts (SCLS) of the 4d and 5d transition metals. In those cases, where observed data refer to single crystals, we obtain good agreement with experiment, whereas the calculations typically underestimate the measured shift obtained from...

  6. Integrating water exclusion theory into βcontacts to predict binding free energy changes and binding hot spots

    Science.gov (United States)

    2014-01-01

    Background Binding free energy and binding hot spots at protein-protein interfaces are two important research areas for understanding protein interactions. Computational methods have been developed previously for accurate prediction of binding free energy change upon mutation for interfacial residues. However, a large number of interrupted and unimportant atomic contacts are used in the training phase which caused accuracy loss. Results This work proposes a new method, βACV ASA , to predict the change of binding free energy after alanine mutations. βACV ASA integrates accessible surface area (ASA) and our newly defined β contacts together into an atomic contact vector (ACV). A β contact between two atoms is a direct contact without being interrupted by any other atom between them. A β contact’s potential contribution to protein binding is also supposed to be inversely proportional to its ASA to follow the water exclusion hypothesis of binding hot spots. Tested on a dataset of 396 alanine mutations, our method is found to be superior in classification performance to many other methods, including Robetta, FoldX, HotPOINT, an ACV method of β contacts without ASA integration, and ACV ASA methods (similar to βACV ASA but based on distance-cutoff contacts). Based on our data analysis and results, we can draw conclusions that: (i) our method is powerful in the prediction of binding free energy change after alanine mutation; (ii) β contacts are better than distance-cutoff contacts for modeling the well-organized protein-binding interfaces; (iii) β contacts usually are only a small fraction number of the distance-based contacts; and (iv) water exclusion is a necessary condition for a residue to become a binding hot spot. Conclusions βACV ASA is designed using the advantages of both β contacts and water exclusion. It is an excellent tool to predict binding free energy changes and binding hot spots after alanine mutation. PMID:24568581

  7. Electronic states of a hydrogenic impurity in a zinc-blende GaN/AlGaN quantum well

    International Nuclear Information System (INIS)

    Pattammal, M.; Peter, A. John

    2010-01-01

    Binding energies of ground and a few low lying excited states of a hydrogenic donor confined in a zinc-blende GaN/AlGaN quantum well are investigated. They are computed within the framework of single band effective mass approximation, by means of a variational approach. The donor states are investigated with the various impurity positions as a function of well width. The calculations have been carried out with the inclusion of conduction band non-parabolicity through the energy dependent effective mass. The variational solutions have been improved by using a two-parametric trial wavefunction. The results seem better and good agreement with the other investigators. To support our results, we observe that the values of variational parameters are consistent when two parameter wave function is used. We find that the inclusion of non-parabolic effects leads to more binding for all the values of well width and is significant for narrow wells. The results are compared with the existing available literature.

  8. Electronic states of a hydrogenic impurity in a zinc-blende GaN/AlGaN quantum well

    Energy Technology Data Exchange (ETDEWEB)

    Pattammal, M. [Dept.of Physics, Yadava College Coeducational Institute, Madurai 625 014 (India); Peter, A. John, E-mail: a.john.peter@gmail.com [Dept.of Physics, Govt. Arts and Science College, Melur 625 106 (India)

    2010-09-01

    Binding energies of ground and a few low lying excited states of a hydrogenic donor confined in a zinc-blende GaN/AlGaN quantum well are investigated. They are computed within the framework of single band effective mass approximation, by means of a variational approach. The donor states are investigated with the various impurity positions as a function of well width. The calculations have been carried out with the inclusion of conduction band non-parabolicity through the energy dependent effective mass. The variational solutions have been improved by using a two-parametric trial wavefunction. The results seem better and good agreement with the other investigators. To support our results, we observe that the values of variational parameters are consistent when two parameter wave function is used. We find that the inclusion of non-parabolic effects leads to more binding for all the values of well width and is significant for narrow wells. The results are compared with the existing available literature.

  9. Investigation of impurity defects in α-iron by molecular dynamics method

    International Nuclear Information System (INIS)

    Kevorkyan, Yu.R.

    1986-01-01

    Investigation of the configuration of impurity defects in α-iron by the molecular dynamics method is presented. The Jhonson model potential has been used to calculate the interaction of matrix atoms. The impurity-matrix atom interaction is described by the same form of the potential shifted along the axis of interatomic distances for a definite value. The correspondence between the shift value and change in the radius of the impurity defect is established on the basis of calculation of the relaxation volume. Possible configurations of the impurity - interstitial matrix atom complexes are obtained for the given model of the impurity defect, dimensional boundaries of possible transitions between different configurations are determined. Formation and bound energies, relaxation volumes of impurity defects are calculated

  10. Elimination of impurity phase formation in FePt magnetic thin films prepared by pulsed laser deposition

    International Nuclear Information System (INIS)

    Wang, Ying; Medwal, Rohit; Sehdev, Neeru; Yadian, Boluo; Tan, T.L.; Lee, P.; Talebitaher, A.; Ilyas, Usman; Ramanujan, R.V.; Huang, Yizhong; Rawat, R.S.

    2014-01-01

    The formation of impurity phases in FePt thin films severely degrades its magnetic properties. The X-ray diffraction patterns of FePt thin films, synthesized using pulsed laser deposition (PLD), showed peaks corresponding to impurity phases, resulting in softer magnetic properties. A systematic investigation was carried to determine the factors that might have led to impurity phase formation. The factors include (i) PLD target composition, (ii) substrate material, (iii) annealing parameters such as temperature, duration and ambience and (iv) PLD deposition parameters such as chamber ambience, laser energy fluence and target–substrate distance. Depositions on the different substrates revealed impurity phase formation only on Si substrates. It was found that the target composition, PLD chamber ambience, and annealing ambience were not the factors that caused the impurity phase formation. The annealing temperature and duration influenced the impurity phases, but are not the cause of their formation. A decrease in the laser energy fluence and increase of the target–substrate distance resulted in elimination of the impurity phases and enhancement in the magnetic and structural properties of FePt thin films. The energy of the ablated plasma species, controlled by the laser energy fluence and the target–substrate distance, is found to be the main factor responsible for the formation of the impurity phases.

  11. Analysis of experimental positron-molecule binding energies

    International Nuclear Information System (INIS)

    Danielson, J R; Surko, C M; Young, J A

    2010-01-01

    Experiments show that positron annihilation on molecules frequently occurs via capture into vibrational Feshbach resonances. In these cases, the downshifts in the annihilation spectra from the vibrational mode spectra provide measures of the positron-molecule binding energies. An analysis of these binding energy data is presented in terms of the molecular dipole polarizability, the permanent dipole moment, and the number of π bonds in aromatic molecules. The results of this analysis are in reasonably good agreement with other information about positron-molecule bound states. Predictions for other targets and promising candidate molecules for further investigation are discussed.

  12. Using the fast fourier transform in binding free energy calculations.

    Science.gov (United States)

    Nguyen, Trung Hai; Zhou, Huan-Xiang; Minh, David D L

    2018-04-30

    According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the unbound ligand ensemble and a rigid receptor. Here, we use the fast Fourier transform (FFT) to efficiently evaluate BPMFs by calculating interaction energies when rigid ligand configurations from the unbound ensemble are discretely translated across rigid receptor conformations. Results for standard binding free energies between T4 lysozyme and 141 small organic molecules are in good agreement with previous alchemical calculations based on (1) a flexible complex ( R≈0.9 for 24 systems) and (2) flexible ligand with multiple rigid receptor configurations ( R≈0.8 for 141 systems). While the FFT is routinely used for molecular docking, to our knowledge this is the first time that the algorithm has been used for rigorous binding free energy calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  13. On the photo-ionization of impurity centres in semiconductors

    International Nuclear Information System (INIS)

    Tomak, M.

    1982-10-01

    The dependence of the photo-ionization cross-section on photon energy is calculated. The impurity potential is assumed to be of the Hulthen potential type and bound state wave function is calculated variationally. The results show that, at least in some cases, the Hulthen potential may describe the impurity better than the hydrogen or delta function potentials. (author)

  14. The effect of impurities on the electronic properties of MgO

    Energy Technology Data Exchange (ETDEWEB)

    Jalili, Seifollah [Department of Chemistry, K.N. Toosi University of Technology, P.O. Box 16315-1618, Tehran (Iran, Islamic Republic of); Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)], E-mail: sjalili@nano.ipm.ac.ir; Majidi, Roya [Department of Physics, Shahid Beheshti University, Tehran (Iran, Islamic Republic of)

    2008-10-01

    The effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively.

  15. The effect of impurities on the electronic properties of MgO

    International Nuclear Information System (INIS)

    Jalili, Seifollah; Majidi, Roya

    2008-01-01

    The effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively

  16. Impurity-induced anisotropic semiconductor-semimetal transition in monolayer biased black phosphorus

    Science.gov (United States)

    Bui, D. H.; Yarmohammadi, Mohsen

    2018-07-01

    Taking into account the electron-impurity interaction within the continuum approximation of tight-binding model, the Born approximation, and the Green's function method, the main features of anisotropic electronic phase transition are investigated in monolayer biased black phosphorus (BP). To this end, we concentrated on the disordered electronic density of states (DOS), which gives useful information for electro-optical devices. Increasing the impurity concentration in both unbiased and biased impurity-infected single-layer BP, in addition to the decrease of the band gap, independent of the direction, leads to the midgap states and an extra Van Hove singularity inside and outside of the band gap, respectively. Furthermore, strong impurity scattering potentials lead to a semiconductor-semimetal transition and one more Van Hove singularity in x-direction of unbiased BP and surprisingly, this transition does not occur in biased BP. We found that there is no phase transition in y-direction. Since real applications require structures with modulated band gaps, we have studied the influence of different bias voltages on the disordered DOS in both directions, resulting in the increase of the band gap.

  17. Polaron binding energy and effective mass in the GaAs film

    International Nuclear Information System (INIS)

    Wu Zhenhua; Yan Liangxing; Tian Qiang; Li Hua; Liu Bingcan

    2012-01-01

    The binding energy and effective mass of a polaron in a GaAs film deposited on the Al 0.3 Ga 0.7 As substrate are studied theoretically by using the fractional-dimensional space approach. Our calculations show that the polaron binding energy and mass shift decrease monotonously with increasing the film thickness. For the film thicknesses with L w ≤ 70Å and the substrate thicknesses with L b ≤ 200Å, the different values of the substrate thickness influence the polaron binding energy and mass shift in the GaAs film. The polaron binding energy and mass shift increase monotonously with increasing the substrate thickness. For the film thickness with L w ≥ 70Å or the substrate thicknesses with L b ≤ 200Å, the different values of the substrate thickness have no significant influence on the polaron binding energy and mass shift in the GaAs film deposited on the Al 0.3 Ga 0.7 As substrate.

  18. Spin-1 two-impurity Kondo problem on a lattice

    Science.gov (United States)

    Allerdt, A.; Žitko, R.; Feiguin, A. E.

    2018-01-01

    We present an extensive study of the two-impurity Kondo problem for spin-1 adatoms on a square lattice using an exact canonical transformation to map the problem onto an effective one-dimensional system that can be numerically solved using the density matrix renormalization group method. We provide a simple intuitive picture and identify the different regimes, depending on the distance between the two impurities, Kondo coupling JK, longitudinal anisotropy D , and transverse anisotropy E . In the isotropic case, two impurities on opposite (the same) sublattices have a singlet (triplet) ground state. However, the energy difference between the triplet ground state and the singlet excited state is very small and we expect an effectively fourfold-degenerate ground state, i.e., two decoupled impurities. For large enough JK the impurities are practically uncorrelated forming two independent underscreened states with the conduction electrons, a clear nonperturbative effect. When the impurities are entangled in an RKKY-like state, Kondo correlations persist and the two effects coexist: the impurities are underscreened, and the dangling spin-1 /2 degrees of freedom are responsible for the interimpurity entanglement. We analyze the effects of magnetic anisotropy in the development of quasiclassical correlations.

  19. Impurity transport calculations for the limiter shadow region of a tokamak

    International Nuclear Information System (INIS)

    Claassen, H.A.; Repp, H.

    1981-01-01

    Impurity transport calculations are presented for the scrape-off layer of a tokamak with a poloidal ring limiter. The theory is based on the drift-kinetic equations for the impurity ions in their different ionization states. It is developed in the limit of low impurity concentrations under due consideration of electron impact ionization, Coulomb collisions with hydrogen ions streaming onto a neutralizing surface, a convection along the magnetic field, and a radial drift. The background plasma and the impurity sources at the walls enter the theory as input parameters. Numerical results are given for the radial profiles of density, temperature, particle flux, and energy flux of wall-released impurity ions as well as for the screening efficiency of the scrape-off layer neglecting impurity re-emission from the limiter. (author)

  20. Effects of ECRH power and safety factor on laser blow-off injected impurity confinement in TCV

    International Nuclear Information System (INIS)

    Scavino, E; Bakos, J; Weisen, H

    2004-01-01

    Evidence from injection into the TCV device of laser ablated, non-recycling silicon impurities shows that the transport of impurities confinement can be remarkably different from that of energy. The ratio of impurity to energy confinement times ranges from near unity in Ohmic discharges to 5 in the presence of high power ECCD. In Ohmic discharges in deuterium, above a threshold of density and of safety factor near q 95 = 4.5, the impurity confinement time increases abruptly by a factor of 2 and is sometimes accompanied by indefinite retention of non-recycling impurities within the sawtooth mixing radius

  1. Impurities in semiconductors: total energy and infrared absorption calculations

    International Nuclear Information System (INIS)

    Yndurain, F.

    1987-01-01

    A new method to calculate the electronic structure of infinite nonperiodic system is discussed. The calculations are performed using atomic pseudopotentials and a basis of atomic Gaussiam wave functions. The Hartree-Fock self consistent equations are solved in the cluster-Bethe lattice system. Electron correlation is partially included in second order pertubation approximation. The formalism is applied to hydrogenated amorphous silicon. Total energy calculations of finite clusters of silicon atom in the presence of impurities, are also presented. The results show how atomic oxygen breaks the covalent silicon silicon bond forming a local configuration similar to that of SiO 2 . Calculations of the infrared absorption due to the presence of atomic oxygen in cristalline silicon are presented. The Born Hamiltonian to calculate the vibrational modes of the system and a simplied model to describe the infrared absorption mechanism are used. The interstitial and the the substitutional cases are considered and analysed. The position of the main infrared absorption peak, their intensities and their isotope shifts are calculated. The results are satisfactory agreement with the available data. (author) [pt

  2. Extrapolations of nuclear binding energies from new linear mass relations

    DEFF Research Database (Denmark)

    Hove, D.; Jensen, A. S.; Riisager, K.

    2013-01-01

    We present a method to extrapolate nuclear binding energies from known values for neighboring nuclei. We select four specific mass relations constructed to eliminate smooth variation of the binding energy as function nucleon numbers. The fast odd-even variations are avoided by comparing nuclei...

  3. Non-Fermi-liquid behavior: Exact results for ensembles of magnetic impurities

    CERN Document Server

    Zvyagin, A A

    2002-01-01

    In this work we consider several exactly solvable models of magnetic impurities in critical quantum antiferromagnetic spin chains and multichannel Kondo impurities. Their ground state properties are studied and the finite set of nonlinear integral equations, which exactly describe the thermodynamics of the models, is constructed. We obtain several analytic low-energy expressions for the temperature, magnetic field, and frequency dependences of important characteristics of exactly solvable disordered quantum spin models and disordered multichannel Kondo impurities with essential many-body interactions. We show that the only low-energy parameter that gets renormalized is the velocity of the low-lying excitations (or the effective crossover scale connected with each impurity); the others appear to be universal. In our study several kinds of strong disorder important for experiments were used. Some of them produce low divergences in certain characteristics of our strongly disordered critical systems (compared wit...

  4. On the radiative effects of light-absorbing impurities on snowpack evolution

    Science.gov (United States)

    Dumont, M.; Tuzet, F.; Lafaysse, M.; Arnaud, L.; Picard, G.; Lejeune, Y.; Lamare, M.; Morin, S.; Voisin, D.; Di Mauro, B.

    2017-12-01

    The presence of light absorbing impurities in snow strongly decreases snow reflectance leading to an increase in the amount of solar energy absorbed by the snowpack. This effect is also known as impurities direct radiative effect. The change in the amount of energy absorbed by the snowpack modifies the temperature profile inside the snowpack and in turn snow metamorphism (impurities indirect radiative effects). In this work, we used the detailed snowpack model SURFEX/ISBA-Crocus with an explicit representation of snow light-absorbing impurities content (Tuzet et al., 2017) fed by medium-resolution ALADIN-Climate atmospheric model to represent dust and black carbon atmospheric deposition fluxes. The model is used at two sites: Col de Porte (medium elevation site in the French Alps) and Torgnon (high elevation site in the Italian Alps). The simulations are compared to in-situ observations and used to quantify the effects of light-absorbing impurities on snow melt rate and timing. The respective parts of the direct and indirect radiative effects of light-absorbing impurities in snow are also computed for the two sites, emphasizing the need to account for the interactions between snow metamorphism and LAI radiative properties, to accurately predict the effects of light-absorbing impurities in snow. Moreover, we describe how automated hyperspectral reflectance can be used to estimate effective impurities surface content in snow. Finally we demonstrate how these reflectances measurements either from in situ or satellite data can be used via an assimilation scheme to constrain snowpack ensemble simulations and better predict the snowpack state and evolution.

  5. Isotope effect of impurity diffusion of cadmium in silver

    International Nuclear Information System (INIS)

    Rockosch, H.J.; Herzig, C.

    1984-01-01

    The isotope effect of impurity diffusion of cadmium in silver single crystals was measured with the radioisotopes 115 Cd/ 109 Cd by gamma spectrometry. As a mean value E = 0.37 at T = 1060 K was obtained. The correlation factor f /SUB Cd/ = 0.41 is in disagreement with previous results of other investigators due to their unfavourable experimental approach. The present value of f /SUB Cd/ , however, is consistent with those of In and Sn in Ag. A comparison with the corresponding correlation factors in the copper solvent reveals a distinct influence of lattice perturbations because of the different atomic volumes of the solvents. Since the size effect is neglected in the electrostatic diffusion model, the agreement with this model is only qualitative. The frequency ratios for vacancy jumps were calculated. The free binding enthalpy of the vacancy-impurity complex was estimated to be Δg /SUB Cd/ = -0.064 eV. This value is smaller than those for In and Sn in Ag and complies with the relative diffusivities of these impurities in Ag

  6. Effect of impurity doping on tunneling conductance in AB-stacked bi-layer graphene: A tight-binding study

    Energy Technology Data Exchange (ETDEWEB)

    Rout, G. C., E-mail: siva1987@iopb.res.in, E-mail: skp@iopb.res.in, E-mail: gcr@iopb.res.in [Physics Enclave, Plot No-664/4825, Lane-4A, Shree Vihar, Bhubaneswar-751031, Odisha (India); Sahu, Sivabrata [School of Applied Sciences (Physics), KIIT University, Bhubaneswar-751024, Odisha (India); Panda, S. K. [K.D. Science College, Pochilima, Hinjilicut,Pin-761101 Ganjam, Orissa (India)

    2016-04-13

    We report here a microscopic tight-binding model calculation for AB-stacked bilayer graphene in presence of biasing potential between the two layers and the impurity effects to study the evolution of the total density of states with special emphasis on opening of band gap near Dirac point. We have calculated the electron Green’s functions for both the A and B sub-lattices by Zubarev technique. The imaginary part of the Green’s function gives the partial and total density of states of electrons. The density of states are computed numerically for 1000 × 1000 grid points of the electron momentum. The evolution of the opening of band gap near van-Hove singularities as well as near Dirac point is investigated by varying the different interlayer hoppings and the biasing potentials. The inter layer hopping splits the density of states at van-Hove singularities and produces a V-shaped gap near Dirac point. Further the biasing potential introduces a U shaped gap near Dirac point with a density minimum at the applied potential(i.e. at V/2).

  7. Effect of impurity doping on tunneling conductance in AB-stacked bi-layer graphene: A tight-binding study

    International Nuclear Information System (INIS)

    Rout, G. C.; Sahu, Sivabrata; Panda, S. K.

    2016-01-01

    We report here a microscopic tight-binding model calculation for AB-stacked bilayer graphene in presence of biasing potential between the two layers and the impurity effects to study the evolution of the total density of states with special emphasis on opening of band gap near Dirac point. We have calculated the electron Green’s functions for both the A and B sub-lattices by Zubarev technique. The imaginary part of the Green’s function gives the partial and total density of states of electrons. The density of states are computed numerically for 1000 × 1000 grid points of the electron momentum. The evolution of the opening of band gap near van-Hove singularities as well as near Dirac point is investigated by varying the different interlayer hoppings and the biasing potentials. The inter layer hopping splits the density of states at van-Hove singularities and produces a V-shaped gap near Dirac point. Further the biasing potential introduces a U shaped gap near Dirac point with a density minimum at the applied potential(i.e. at V/2).

  8. Engineering and material aspects of impurity control systems

    International Nuclear Information System (INIS)

    Koski, J.A.

    1985-01-01

    The design of impurity control devices for fusion energy devices is discussed from the engineering and materials viewpoint. First, examples of impurity control devices are presented, and the plasma edge environment for which they are designed is briefly described. Materials concerns related to the design of the components are discussed and some currently proposed designs presented. Engineering tools available to the designer are listed, and some commonly encountered engineering analysis problems described

  9. Nonlinearity and disorder: Classification and stability of nonlinear impurity modes

    DEFF Research Database (Denmark)

    Sukhorukov, Andrey A.; Kivshar, Yuri S.; Bang, Ole

    2001-01-01

    We study the effects produced by competition of two physical mechanisms of energy localization in inhomogeneous nonlinear systems. As an example, we analyze spatially localized modes supported by a nonlinear impurity in the generalized nonlinear Schrödinger equation and describe three types of no...... the case of a power-law nonlinearity in detail. We discuss several scenarios of the instability-induced dynamics of the nonlinear impurity modes, including the mode decay or switching to a new stable state, and collapse at the impurity site....

  10. Innovative sludge pretreatment technology for impurity separation using micromesh.

    Science.gov (United States)

    Mei, Xiaojie; Han, Xiaomeng; Zang, Lili; Wu, Zhichao

    2018-05-23

    In order to reduce the impacts on sludge treatment facilities caused by impurities such as fibers, hairs, plastic debris, and coarse sand, an innovative primary sludge pretreatment technology, sludge impurity separator (SIS), was proposed in this study. Non-woven micromesh with pore size of 0.40 mm was used to remove the impurities from primary sludge. Results of lab-scale tests showed that impurity concentration, aeration intensity, and channel gap were the key operation parameters, of which the optimized values were below 25 g/L, 0.8 m 3 /(m 2  min), and 2.5 cm, respectively. In the full-scale SIS with treatment capacity of 300 m 3 /day, over 88% of impurities could be removed from influent and the cleaning cycle of micromesh was more than 16 days. Economic analysis revealed that the average energy consumption was 1.06 kWh/m 3 treated sludge and operation cost was 0.6 yuan/m 3 treated sludge.

  11. Investigation of energy levels of Er-impurity centers in Si by the method of ballistic electron emission spectroscopy

    International Nuclear Information System (INIS)

    Filatov, D. O.; Zimovets, I. A.; Isakov, M. A.; Kuznetsov, V. P.; Kornaukhov, A. V.

    2011-01-01

    The method of ballistic electron emission spectroscopy is used for the first time to study the energy spectrum of Er-impurity complexes in Si. The features are observed in the ballistic electron spectra of mesa diodes based on p + -n + Si structures with a thin (∼30 nm) p + -Si:Er surface layer in the region of ballistic-electron energies eV t lower than the conduction-band-edge energy E c in this layer. They are associated with the tunnel injection of ballistic electrons from the probe of the scanning tunnel microscope to the deep donor levels of the Er-impurity complexes in the p + -Si:Er layer with subsequent thermal excitation into the conduction band and the diffusion to the p + -n + junction and the direct tunneling in it. To verify this assumption, the ballistic-electron transport was simulated in the system of the Pt probe, native-oxide layer SiO 2 -p + -Si:Er-n + , and Si substrate. By approximating the experimental ballistic-electron spectra with the modeling spectra, the ground-state energy of the Er complex in Si was determined: E d ≈ E c − 0.27 eV. The indicated value is consistent with the data published previously and obtained from the measurements of the temperature dependence of the free-carrier concentration in Si:Er layers.

  12. Alternate Energy Sources for Thermalplastic Binding Agent Consolidation

    Energy Technology Data Exchange (ETDEWEB)

    Frame, B.J.

    1999-01-01

    A study was conducted to investigate microwave and electron beam technologies as alternate energy sources to consolidate fiber coated with a thermoplastic binding agent into preforms for composite molding applications. Bench experiments showed that both microwave and electron beam energy can produce heat sufficient to melt and consolidate a thermoplastic binding agent applied to fiberglass mat, and several two- and three-dimensional fiberglass preforms were produced with each method. In both cases, it is postulated that the heating was accomplished by the effective interaction of the microwave or electron beam energy with the combination of the mat preform and the tooling used to shape the preform. Both methods contrast with conventional thermal energy applied via infrared heaters or from a heated tool in which the heat to melt the thermoplastic binding agent must diffuse over time from the outer surface of the preform toward its center under a thermal gradient. For these reasons, the microwave and electron beam energy techniques have the potential to rapidly consolidate thick fiber preforms more efficiently than the thermal process. With further development, both technologies have the potential to make preform production more cost effective by decreasing cycle time in the preform tool, reducing energy costs, and by enabling the use of less expensive tooling materials. Descriptions of the microwave and electron beam consolidation experiments and a summary of the results are presented in this report.

  13. Impurity dynamics in stellarator W7-AS plasmas

    International Nuclear Information System (INIS)

    Igitkhanov, Yuri; Beidler, Craig D.; Burhenn, Reiner; Polunovsky, Eduard; Yamazaki, Kozo

    2006-01-01

    Numerical efforts to understand the neoclassical transport of impurities in stellarator plasmas have been undertaken. The new code solves the radial continuity equations for each ionization stage of the impurity ions for given background plasma profiles and magnetic configuration. An analytic description of the neoclassical transport coefficients based on numerical results from the DKES (Drift Kinetic Equation Solver) code and monoenergetic Monte-Carlo calculation (C.D. Beidler et al., EPS 1994), is here applied for impurity transport coefficients. The transition between the different charge states due to the ionization and recombination in balance equation is described by using the ADAS (Atomic Data and Analysis Structure) database. The impurity behavior in some typical discharges from W7-AS with moderate (NC) and improved energy confinement (HDH) has been considered. It is shown that the spatial distribution results from the competition between the radial electric field and the thermal force (which together produce a convective flux), and the diffusive term, which flattens the radial impurity distribution. The impurity ions are localized at the radial position where the convective flux goes through zero. It is also shown that for typical stellarator discharges there is no pronounced temperature screening effect as in tokamak plasmas. (author)

  14. An Energy Conservation Approach to Adsorbate-Induced Surface Stress and the Extraction of Binding Energy Using Nanomechanics

    Energy Technology Data Exchange (ETDEWEB)

    Pinnaduwage, Lal A [ORNL; Boiadjiev, Vassil I [ORNL; Fernando, G. W. [University of Connecticut, Storrs; Hawk, J. E. [Oak Ridge National Laboratory (ORNL); Wijewardhana, L.C. R. [University of Cincinnati; Gehl, Anthony C [ORNL

    2008-01-01

    Microcantilevers are ideally-suited for the study of surface phenomena due to their large surface-to-volume ratios, which amplify surface effects. We show that when guest molecules bind to atoms/molecules on a microcantilever surface, the released binding energy is retained in the host surface, leading to a metastable state where the excess energy on the surface is manifested as an increase in surface stress leading to the bending of the microcantilever. When the excess energy is released, the microcantilever relaxes back to the original state, and the relaxation time depends on the particular binding process involved. Such experiments were conducted for three binding processes in vapor phase experiments: physisorption, hydrogen bonding, and chemisorption. To our knowledge, such an energy conservation approach has not been taken into account in adsorbate-induced surface effect investigations. Furthermore, these experiments illustrate that detailed molecular-level information on binding energies can be extracted from this simple micromechanical sensor.

  15. Noble gas atoms as chemical impurities in silicon

    International Nuclear Information System (INIS)

    Tkachev, V.D.; Mudryi, A.V.; Minaev, N.S.

    1984-01-01

    The behaviour of noble gas atoms implanted in silicon is studied by the luminescence method. The energy position of Moessbauer-type luminescence bands with zero-phonon lines 1.0148, 1.0120, 1.0097, 1.0048 eV and others connected with implanted atoms of neon, helium, argon, krypton, respectively, indicates the formation of deep energy levels in the forbidden gap of silicon. Implantation of the noble gas isotopes confirms their participation in formation processes of the luminescence centers in silicon. The temperature range of existence and the symmetry of defects incorporating the noble gas atoms are found. It is noted that noble gas atoms form impurity complexes with deep energy levels and their behaviour in crystals does not differ from that of main doped or residual technological impurity atoms. (author)

  16. Fused integrable lattice models with quantum impurities and open boundaries

    International Nuclear Information System (INIS)

    Doikou, Anastasia

    2003-01-01

    The alternating integrable spin chain and the RSOS(q 1 ,q 2 ;p) model in the presence of a quantum impurity are investigated. The boundary free energy due to the impurity is derived, the ratios of the corresponding g functions at low and high temperature are specified and their relevance to boundary flows in unitary minimal and generalized coset models is discussed. Finally, the alternating spin chain with diagonal and non-diagonal integrable boundaries is studied, and the corresponding boundary free energy and g functions are derived

  17. Donor impurity-related optical absorption spectra in GaAs-Ga{sub 1-x}Al{sub x}As quantum wells: hydrostatic pressure and {gamma}-X conduction band mixing effects

    Energy Technology Data Exchange (ETDEWEB)

    Mora-Ramos, M.E. [Facultad de Ciencias, Universidad Autonoma del Estado de Morelos, Av. Universidad 1001, C.P. 62209, Cuernavaca, MOR (Mexico); Inst. de Ciencia de Materiales de Madrid, CSIC, Sor Juana Ines de la Cruz 3, 28049 Madrid (Spain); Lopez, S.Y. [Fac. de Educacion, Universidad de Antioquia, AA 1226, Medellin (Colombia); Duque, C.A. [Inst. de Fisica, Universidad de Antioquia, AA 1226, Medellin (Colombia); Velasco, V.R. [Inst. de Ciencia de Materiales de Madrid, CSIC, Sor Juana Ines de la Cruz 3, 28049 Madrid (Spain)

    2007-07-01

    Using a variational procedure within the effective mass approximation, the mixing between the {gamma} and X conduction band valleys in GaAs-Ga{sub 1-x}Al{sub x}As quantum wells is investigated by taking into account the effect of applied hydrostatic pressure. Some optical properties such as donor and/or acceptor binding energy and impurity-related transition energies are calculated and comparisons with available experimental data are presented. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  18. Non-leftmost Unfolding in Partial Evaluation of Logic Programs with Impure Predicates

    DEFF Research Database (Denmark)

    Albert, Elvira; Puebla, German; Gallagher, John Patrick

    2006-01-01

    -leftmost unfolding steps can result in incorrect results since the independence of the computation rule no longer holds in the presence of impure predicates. Existing proposals allow non-leftmost unfolding steps, but at the cost of accuracy: bindings and failure are not propagated backwards to predicates which...

  19. Tunable reactivity of supported single metal atoms by impurity engineering of the MgO(001) support.

    Science.gov (United States)

    Pašti, Igor A; Johansson, Börje; Skorodumova, Natalia V

    2018-02-28

    Development of novel materials may often require a rational use of high price components, like noble metals, in combination with the possibility to tune their properties in a desirable way. Here we present a theoretical DFT study of Au and Pd single atoms supported by doped MgO(001). By introducing B, C and N impurities into the MgO(001) surface, the interaction between the surface and the supported metal adatoms can be adjusted. Impurity atoms act as strong binding sites for Au and Pd adatoms and can help to produce highly dispersed metal particles. The reactivity of metal atoms supported by doped MgO(001), as probed by CO, is altered compared to their counterparts on pristine MgO(001). We find that Pd atoms on doped MgO(001) are less reactive than on perfect MgO(001). In contrast, Au adatoms bind CO much more strongly when placed on doped MgO(001). In the case of Au on N-doped MgO(001) we find that charge redistribution between the metal atom and impurity takes place even when not in direct contact, which enhances the interaction of Au with CO. The presented results suggest possible ways for optimizing the reactivity of oxide supported metal catalysts through impurity engineering.

  20. Binding Energy and Equilibrium of Compact Objects

    Directory of Open Access Journals (Sweden)

    Germano M.

    2014-04-01

    Full Text Available The theoretical analysis of the existence of a limit mass for compact astronomic ob- jects requires the solution of the Einstein’s equations of g eneral relativity together with an appropriate equation of state. Analytical solutions exi st in some special cases like the spherically symmetric static object without energy sou rces that is here considered. Solutions, i.e. the spacetime metrics, can have a singular m athematical form (the so called Schwarzschild metric due to Hilbert or a nonsingula r form (original work of Schwarzschild. The former predicts a limit mass and, conse quently, the existence of black holes above this limit. Here it is shown that, the origi nal Schwarzschild met- ric permits compact objects, without mass limit, having rea sonable values for central density and pressure. The lack of a limit mass is also demonst rated analytically just imposing reasonable conditions on the energy-matter densi ty, of positivity and decreas- ing with radius. Finally the ratio between proper mass and to tal mass tends to 2 for high values of mass so that the binding energy reaches the lim it m (total mass seen by a distant observer. As it is known the negative binding energ y reduces the gravitational mass of the object; the limit of m for the binding energy provides a mechanism for stable equilibrium of any amount of mass to contrast the gravitatio nal collapse.

  1. Impurity effects on the magnetic ordering in chromium

    International Nuclear Information System (INIS)

    Fishman, R.S.

    1992-05-01

    It is well-known that impurities profoundly alter the magnetic properties of chromium. While vanadium impurities suppress the Neel temperature T N , manganese impurities enhanced T N substantially. As evidenced by neutron scattering experiments, doping with as little as 0.2% vanadium changes the transition from weakly first order to second order. Young and Sokoloff explained that the first-order transition in pure chromium is caused by a charge-density wave which is the second harmonic of the spin-density wave. By examining the subtle balance between the spin-density and charge- density wave terms in the mean-field free energy, we find that the first-order transition is destroyed when the vanadium concentration exceeds about 0.15%, in agreement with experiments

  2. Fabrication of Gate-tunable Graphene Devices for Scanning Tunneling Microscopy Studies with Coulomb Impurities

    Science.gov (United States)

    Jung, Han Sae; Tsai, Hsin-Zon; Wong, Dillon; Germany, Chad; Kahn, Salman; Kim, Youngkyou; Aikawa, Andrew S.; Desai, Dhruv K.; Rodgers, Griffin F.; Bradley, Aaron J.; Velasco, Jairo; Watanabe, Kenji; Taniguchi, Takashi; Wang, Feng; Zettl, Alex; Crommie, Michael F.

    2015-01-01

    Owing to its relativistic low-energy charge carriers, the interaction between graphene and various impurities leads to a wealth of new physics and degrees of freedom to control electronic devices. In particular, the behavior of graphene’s charge carriers in response to potentials from charged Coulomb impurities is predicted to differ significantly from that of most materials. Scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) can provide detailed information on both the spatial and energy dependence of graphene's electronic structure in the presence of a charged impurity. The design of a hybrid impurity-graphene device, fabricated using controlled deposition of impurities onto a back-gated graphene surface, has enabled several novel methods for controllably tuning graphene’s electronic properties.1-8 Electrostatic gating enables control of the charge carrier density in graphene and the ability to reversibly tune the charge2 and/or molecular5 states of an impurity. This paper outlines the process of fabricating a gate-tunable graphene device decorated with individual Coulomb impurities for combined STM/STS studies.2-5 These studies provide valuable insights into the underlying physics, as well as signposts for designing hybrid graphene devices. PMID:26273961

  3. Binding energy and single–particle Energies in the 16 0 region ...

    African Journals Online (AJOL)

    ... single-particle energies in the oxygen region by folding together a Hamiltonian in the rest-frame of the nucleus with two-body correlation functions based on the Njimegen potential. We have found that the binding energies are very sensitive to the core radius rc and that the effects of tensor correlations are non-negligible.

  4. Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A.

    Science.gov (United States)

    Maurer, Manuela; de Beer, Stephanie B A; Oostenbrink, Chris

    2016-04-15

    The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high structural similarity (all have the sequence KXK), but their experimentally-determined binding free energies differ remarkably. Thermodynamic cycles were constructed for the ligands, and simulations conducted in the bound and (freely solvated) unbound states. In the unbound state, it was observed that the difference in conformational freedom between alanine and glycine leads to a surprisingly slow convergence, despite their chemical similarity. This could be overcome by increasing the softness parameter during alchemical transformations. Discrepancies remained in the bound state however, when comparing independent simulations of the three ligands. These difficulties could be traced to a slow relaxation of the water network within the active site. Fluctuations in the number of water molecules residing in the binding cavity occur mostly on a timescale larger than the simulation time along the alchemical path. After extensive simulations, relative binding free energies that were converged to within thermal noise could be obtained, which agree well with available experimental data.

  5. Trace impurity analyzer

    International Nuclear Information System (INIS)

    Schneider, W.J.; Edwards, D. Jr.

    1979-01-01

    The desirability for long-term reliability of large scale helium refrigerator systems used on superconducting accelerator magnets has necessitated detection of impurities to levels of a few ppM. An analyzer that measures trace impurity levels of condensable contaminants in concentrations of less than a ppM in 15 atm of He is described. The instrument makes use of the desorption temperature at an indicated pressure of the various impurities to determine the type of contaminant. The pressure rise at that temperature yields a measure of the contaminant level of the impurity. A LN 2 cryogenic charcoal trap is also employed to measure air impurities (nitrogen and oxygen) to obtain the full range of contaminant possibilities. The results of this detector which will be in use on the research and development helium refrigerator of the ISABELLE First-Cell is described

  6. Tunneling spectroscopy of a phosphorus impurity atom on the Ge(111)-(2 × 1) surface

    Energy Technology Data Exchange (ETDEWEB)

    Savinov, S. V.; Oreshkin, A. I., E-mail: oreshkin@spmlab.phys.msu.su, E-mail: oreshkin@spmlab.ru [Moscow State University (Russian Federation); Oreshkin, S. I. [Moscow State University, Sternberg Astronomical Institute (Russian Federation); Haesendonck, C. van [Laboratorium voor Stoffysica en Magnetisme (Belgium)

    2015-06-15

    We numerically model the Ge(111)-(2 × 1) surface electronic properties in the vicinity of a P donor impurity atom located near the surface. We find a notable increase in the surface local density of states (LDOS) around the surface dopant near the bottom of the empty surface state band π*, which we call a split state due to its limited spatial extent and energetic position inside the band gap. We show that despite the well-established bulk donor impurity energy level position at the very bottom of the conduction band, a surface donor impurity on the Ge(111)-(2 × 1) surface might produce an energy level below the Fermi energy, depending on the impurity atom local environment. It is demonstrated that the impurity located in subsurface atomic layers is visible in a scanning tunneling microscope (STM) experiment on the Ge(111)-(2 × 1) surface. The quasi-1D character of the impurity image, observed in STM experiments, is confirmed by our computer simulations with a note that a few π-bonded dimer rows may be affected by the presence of the impurity atom. We elaborate a model that allows classifying atoms on the experimental low-temperature STM image. We show the presence of spatial oscillations of the LDOS by the density-functional theory method.

  7. Impurity studies in the advanced toroidal facility

    International Nuclear Information System (INIS)

    Isler, R.C.; Horton, L.D.; Crume, E.C.; Howe, H.C.; Voronov, G.S.

    1989-01-01

    Impurities have played an important role in the initial stages of operation of the Advanced Toroidal Facility. Cleanup practices have been adequate enough that plasmas heated by ECH only can be operated in a quasi-steady state; however, neutral beam injected plasmas always collapse to a low temperature. It is not clear whether impurity radiation is actually responsible for initiating the collapse, but at the time the stored energy reaches a maximum, there are indications of poloidal asymmetries in radiation from low ionization stages, such as observed in marfes, which could play a dominant role in the plasma evolution. 3 refs., 5 figs

  8. Impurity modes in the one-dimensional XXZ Heisenberg model

    International Nuclear Information System (INIS)

    Sousa, J.M.; Leite, R.V.; Landim, R.R.; Costa Filho, R.N.

    2014-01-01

    A Green's function formalism is used to calculate the energy of impurity modes associated with one and/or two magnetic impurities in the one-dimensional Heisenberg XXZ magnetic chain. The system can be tuned from the Heisenberg to the Ising model varying a parameter λ. A numerical study is performed showing two types of localized modes (s and p). The modes depend on λ and the degeneracy of the acoustic modes is broken.

  9. Magnetic impurity coupled to interacting conduction electrons

    International Nuclear Information System (INIS)

    Schork, T.

    1996-01-01

    We consider a magnetic impurity which interacts by hybridization with a system of weakly correlated electrons and determine the energy of the ground state by means of a 1/N f expansion. The correlations among the conduction electrons are described by a Hubbard Hamiltonian and are treated to the lowest order in the interaction strength. We find that their effect on the Kondo temperature, T K , in the Kondo limit is twofold: first, the position of the impurity level is shifted due to the reduction of charge fluctuations, which reduces T K . Secondly, the bare Kondo exchange coupling is enhanced as spin fluctuations are enlarged. In total, T K increases. Both corrections require intermediate states beyond the standard Varma-Yafet ansatz. This shows that the Hubbard interaction does not just provide quasiparticles, which hybridize with the impurity, but also renormalizes the Kondo coupling. copyright 1996 The American Physical Society

  10. Two Impurities in a Bose-Einstein Condensate: From Yukawa to Efimov Attracted Polarons

    Science.gov (United States)

    Naidon, Pascal

    2018-04-01

    The well-known Yukawa and Efimov potentials are two different mediated interaction potentials. The first one arises in quantum field theory from the exchange of virtual particles. The second one is mediated by a real particle resonantly interacting with two other particles. This Letter shows how two impurities immersed in a Bose-Einstein condensate can exhibit both phenomena. For a weak attraction with the condensate, the two impurities form two polarons that interact through a weak Yukawa attraction mediated by virtual excitations. For a resonant attraction with the condensate, the exchanged excitation becomes a real boson and the mediated interaction changes to a strong Efimov attraction that can bind the two polarons. The resulting bipolarons turn into in-medium Efimov trimers made of the two impurities and one boson. Evidence of this physics could be seen in ultracold mixtures of atoms.

  11. A crystalline cluster method for deep impurities in insulators

    International Nuclear Information System (INIS)

    Guimaraes, P.S.

    1983-01-01

    An 'ab initio' self-consistent-field crystalline-cluster approach to the study of deep impurity states in insulators is proposed. It is shown that, in spite of being a cluster calculation, the interaction of the impurity with the crystal environment is fully taken into account. It is also shown that the present representation of the impurity states is, at least, as precise as the crystalline cluster representation of the pure crystal electronic structure. The procedure has been tested by performing the calculation of the electronic structure of the U center in a sodium chloride crystal, and it has been observed that the calculated GAMMA 1 - GAMMA 15 absorption energy is in good agreement with experiment. (Author) [pt

  12. A crystalline cluster method for deep impurities in insulators

    International Nuclear Information System (INIS)

    Guimaraes, P.S.

    1983-01-01

    An ''ab initio'' self-consistent-field crysttalline-cluster approach to the study of deep impurity states in insulators is proposed. It is shown that, in spite of being a cluster calculation, the interaction of the impurity with the crystal environment is fully taken into account. It is also shown that the present representation of the impurity states is, at least, as precise as the crystalline cluster representation of the pure crystal electronic structure. The procedure has been tested by performing the calculation of the electronic structure of the U center in a sodium chloride crystal, and it has been observed that the calculated γ 1 - γ 15 absorption energy is in good agreement with experiment. (author) [pt

  13. Impurity strength and impurity domain modulated frequency-dependent linear and second non-linear response properties of doped quantum dots

    Energy Technology Data Exchange (ETDEWEB)

    Datta, Nirmal Kumar [Department of Physics, Suri Vidyasagar College, Suri, Birbhum 731 101, West Bengal (India); Ghosh, Manas [Department of Chemistry, Physical Chemistry Section, Visva Bharati University, Santiniketan, Birbhum 731 235, West Bengal (India)

    2011-08-15

    We explore the pattern of frequency-dependent linear and second non-linear optical responses of repulsive impurity doped quantum dots harmonically confined in two dimensions. The dopant impurity potential chosen assumes a Gaussian form and it is doped into an on-center location. The quantum dot is subject to a periodically oscillating external electric field. For some fixed values of transverse magnetic field strength ({omega}{sub c}) and harmonic confinement potential ({omega}{sub 0}), the influence of impurity strength (V{sub 0}) and impurity domain ({xi}) on the diagonal components of the frequency-dependent linear ({alpha}{sub xx} and {alpha}{sub yy}) and second non-linear ({gamma}{sub xxxx} and {gamma}{sub yyyy}) responses of the dot are computed through a linear variational route. The investigations reveal that the optical responses undergo enhancement with increase in both V{sub 0} and {xi} values. However, in the limitingly small dopant strength regime one observes a drop in the optical responses with increase in V{sub 0}. A time-average rate of energy transfer to the system is often invoked to support the findings. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Continuous-time quantum Monte Carlo impurity solvers

    Science.gov (United States)

    Gull, Emanuel; Werner, Philipp; Fuchs, Sebastian; Surer, Brigitte; Pruschke, Thomas; Troyer, Matthias

    2011-04-01

    representations of quantum dots and molecular conductors and play an increasingly important role in the theory of "correlated electron" materials as auxiliary problems whose solution gives the "dynamical mean field" approximation to the self-energy and local correlation functions. Solution method: Quantum impurity models require a method of solution which provides access to both high and low energy scales and is effective for wide classes of physically realistic models. The continuous-time quantum Monte Carlo algorithms for which we present implementations here meet this challenge. Continuous-time quantum impurity methods are based on partition function expansions of quantum impurity models that are stochastically sampled to all orders using diagrammatic quantum Monte Carlo techniques. For a review of quantum impurity models and their applications and of continuous-time quantum Monte Carlo methods for impurity models we refer the reader to [2]. Additional comments: Use of dmft requires citation of this paper. Use of any ALPS program requires citation of the ALPS [1] paper. Running time: 60 s-8 h per iteration.

  15. Influence of impurities on the evolution of vacancy-type defects in neutron-irradiated nickel

    International Nuclear Information System (INIS)

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

    2012-01-01

    Highlights: ► We study, by means of PAS, the effects of purity on damage evolution in neutron-irradiated Ni at 330 K. ► Impurity carbon atoms in solution decrease the cascade efficiency during irradiation. ► C–V complexes are formed on the recovery stage III in impure Ni irradiated with 10 −4 dpa. ► The formation of V-loops and SFTs dominate on stage III with increasing dose level. ► The thermal stability of SFTs in impure Ni is similar to that in pure Ni. - Abstract: In order to investigate the effect of impurities on vacancy defect evolution in nickel, specimens with high (5N) and technical (3N) purity were neutron-irradiated at ∼330 K in the IVV-2M reactor (Russia) to fluencies in the range of 1 × 10 21 –1 × 10 23 n/m 2 (E > 0.1 MeV) corresponding to displacement dose levels in the range of about 0.0001–0.01 dpa and subsequently stepwise annealed to about 900 K. The specimens of Ni with different purities were characterized both in as-irradiated state as well as after post-irradiation annealing by positron annihilation spectroscopy. The formation of three-dimensional vacancy clusters (3D-VCs) in cascades was observed under neutron irradiation. The density and size of 3D-VCs depended not only on dose level, but also on purity. The population of 3D-VCs in the technical Ni is lower than that in the high-purity Ni. 3D-VCs collapse into secondary-type clusters (stacking fault tetrahedra (SFTs) and vacancy loops) during stepwise annealing at 350–450 K (stage III in Ni). The suppression of secondary cluster formation in 3N Ni is attributed to an effective vacancy interaction with impurity carbon atoms, which based on a relatively large vacancy–carbon atom binding energy (0.32–0.35 eV). The trapping of vacancies released at the collapse of 3D-VCs by the interstitial impurity atoms dominates at low irradiation dose level (10 −4 dpa). Thus, we found that carbon impurity atoms have strong effects both on the primary vacancy-type defect

  16. Determination of heavy metals impurities in low and medium atomic weight matrices

    International Nuclear Information System (INIS)

    Paiano, Silvestre; Prado Souza, Rose M.G. do

    1997-01-01

    Heavy materials have a mass attenuation coefficient in the energy interval from 100 to 400 KeV substantially higher than those corresponding to light and medium atomic weight matrices. They also show, in the same energy range, a more pronounced energy variation of this parameter. In a few cases, this property can be used for the determination of the concentration of impurities constituted by heavy metals in a lighter matrix. An Ytterbium gamma-ray source, which has several energy peaks in the considered interval, is used to supply a number of energy pairs from which the density of impurities can be found without the use of reference materials. (author). 1 ref., 4 figs

  17. Asymptotic elastic energy in simple metals

    International Nuclear Information System (INIS)

    Khalifeh, J.M.

    1983-07-01

    The asymptotic form of the elastic binding energy ΔEsup(as)(R) between two Mg atoms in Al is expressed as a product of a lattice Green function and the dipole force tensor P. The quantity P is obtained by a nearly free electron model in which the impurity effect is introduced by a screened Ashcroft pseudopotential characterized by an excess charge ΔZ and a core radius rsub(j). (author)

  18. Characteristics of post-disruption runaway electrons with impurity pellet injection

    International Nuclear Information System (INIS)

    Kawano, Yasunori; Nakano, Tomohide; Isayama, Akihiko; Asakura, Nobuyuki; Tamai, Hiroshi; Kubo, Hirotaka; Takenaga, Hidenobu; Bakhtiari, Mohammad; Ide, Shunsuke; Kondoh, Takashi; Hatae, Takaki

    2005-01-01

    Characteristics of post-disruption runaway electrons with impurity pellet injection were investigated for the first time using the JT-60U tokamak device. A clear deposition of impurity neon ice pellets was observed in a post-disruption runaway plasma. The pellet ablation was attributed to the energy deposition of relativistic runaway electrons in the pellet. A high normalized electron density was stably obtained with n e bar /n GW ∼2.2. Effects of prompt exhaust of runaway electrons and reduction of runaway plasma current without large amplitude MHD activities were found. One possible explanation for the basic behavior of runaway plasma current is that it follows the balance of avalanche generation of runaway electrons and slowing down predicted by the Andersson-Helander model, including the combined effect of collisional pitch angle scattering and synchrotron radiation. Our results suggested that the impurity pellet injection reduced the energy of runaway electrons in a stepwise manner. (author)

  19. Full-f XGC1 gyrokinetic study of improved ion energy confinement from impurity stabilization of ITG turbulence

    Science.gov (United States)

    Kim, Kyuho; Kwon, Jae-Min; Chang, C. S.; Seo, Janghoon; Ku, S.; Choe, W.

    2017-06-01

    Flux-driven full-f gyrokinetic simulations are performed to study carbon impurity effects on the ion temperature gradient (ITG) turbulence and ion thermal transport in a toroidal geometry. Employing the full-f gyrokinetic code XGC1, both main ions and impurities are evolved self-consistently including turbulence and neoclassical physics. It is found that the carbon impurity profile self-organizes to form an inwardly peaked density profile, which weakens the ITG instabilities and reduces the overall fluctuations and ion thermal transport. A stronger reduction appears in the low frequency components of the fluctuations. The global structure of E × B flow also changes, resulting in the reduction of global avalanche like transport events in the impure plasma. Detailed properties of impurity transport are also studied, and it is revealed that both the inward neoclassical pinch and the outward turbulent transport are equally important in the formation of the steady state impurity profile.

  20. Models for impurity production and transport in tokamaks

    International Nuclear Information System (INIS)

    Hogan, J.T.

    1976-01-01

    Models for the edge conditions which are commonly used in tokamak transport codes have been kept simple partly because of a lack of data. A report is presented on an improved model for the particle and energy balance of e - , H 1 + , H 1 0 , H 2 + , H 2 0 , O 0 , O/sup (1 yields 8) + / in the plasma scrape-off region. Experiments should yield the needed data in the near future, and allow one to test the model. The diffusion of impurities has been studied with a neoclassical model. The role of 'anomalous spreading' of the impurity distribution has been studied for the case of Fe. A model is presented for the expulsion of low-Z (oxygen) impurities for cases where q(0) greater than 1, but in which a large shear-free region is produced in the plasma core

  1. Binding free energy analysis of protein-protein docking model structures by evERdock.

    Science.gov (United States)

    Takemura, Kazuhiro; Matubayasi, Nobuyuki; Kitao, Akio

    2018-03-14

    To aid the evaluation of protein-protein complex model structures generated by protein docking prediction (decoys), we previously developed a method to calculate the binding free energies for complexes. The method combines a short (2 ns) all-atom molecular dynamics simulation with explicit solvent and solution theory in the energy representation (ER). We showed that this method successfully selected structures similar to the native complex structure (near-native decoys) as the lowest binding free energy structures. In our current work, we applied this method (evERdock) to 100 or 300 model structures of four protein-protein complexes. The crystal structures and the near-native decoys showed the lowest binding free energy of all the examined structures, indicating that evERdock can successfully evaluate decoys. Several decoys that show low interface root-mean-square distance but relatively high binding free energy were also identified. Analysis of the fraction of native contacts, hydrogen bonds, and salt bridges at the protein-protein interface indicated that these decoys were insufficiently optimized at the interface. After optimizing the interactions around the interface by including interfacial water molecules, the binding free energies of these decoys were improved. We also investigated the effect of solute entropy on binding free energy and found that consideration of the entropy term does not necessarily improve the evaluations of decoys using the normal model analysis for entropy calculation.

  2. Photoionization cross-section of donor impurities in spherical GaAs quantum dots: hydrostatic pressure effects

    International Nuclear Information System (INIS)

    Correa, J.D.; Duque, C.A.; Porras-Montenegro, N.

    2004-01-01

    Full text: Using a variational procedure for a hydrogenic donor-impurity we have calculated the photoionization cross-section in spherical GaAs quantum dots. We discuss the dependence on the photoionization cross-section for hydrogenic donor impurity in in nite and nite barrier quantum dots as a function of the size of the dot, impurity position, polarization of the photon, applied hydrostatic pressure, and normalized photon energy. For the nite case, calculations for the pressure effects are both in direct and indirect GaAsAl gap regime. We have considered the different transition rules that depend of the impurity position and photon polarization. Calculations are presented for impurity on-center, and o -center in the spherical quantum dots. We found that the photoionization cross-section increases with the applied hydrostatic pressure both for on-center and o - center impurities. The photoionization cross-section increases or decreases depending of the impurity position, photon polarization, and radius of dots. Also we have showed that the photoionization cross-section decreases as the normalized photon energy increases. The results we have obtained show that the photoionization cross- section is strongly a effected by the quantum dot size, and the position of the impurity. The measurement of photoionization in such systems would be of great interest in understanding the optical properties of carriers in quantum dots. (author)

  3. Quenching of orbital momentum by crystalline fields in a multichannel Kondo impurity

    International Nuclear Information System (INIS)

    Schlottmann, P.; Lee, K.

    1995-01-01

    We consider an impurity of spin S interacting via an isotropic spin exchange with conduction electrons of spin 1/2. The conduction electrons can be in n different orbital channels. We assume that crystalline fields split the orbital degrees of freedom into two multiplets, the one with lower energy consisting of n * orbitals and the one of higher energy of n-n * orbitals. The exchange coupling is the same for all channels. We derive the thermodynamic Bethe ansatz equations for this model and discuss the ground-state properties of the impurity as a function of the spin S and the magnetic field. The solution of the ground-state Bethe ansatz equations is obtained numerically. Three situations have to be distinguished when the magnetic field is small compared to the Kondo temperature: (i) If S=n/2 or S=n * /2 the conduction electrons exactly compensate the impurity spin into a singlet ground state, (ii) if S>n/2 the impurity is undercompensated, i.e., only partially compensated leaving an effective spin S-n/2 at low temperatures, and (iii) in all other cases the impurity spin is overcompensated giving rise to critical behavior. The quenching of the orbits by the crystalline field dramatically affects the cases S * /2

  4. Valence change in rare earth semiconductors in many-impurity Anderson model

    International Nuclear Information System (INIS)

    Kocharyan, A.N.

    1986-01-01

    Green functions averaged over point impurity localization are found out in the simplest many-impurity model of rare earth semiconductor taking into account local Coulomb repulsion and hybridization of s- and f-electrons. Analytical expressions for s- and f-electron states density are obtained in the appoximation linear in can centration. Behaviour of a state density nearly the continuous spectrum edge and in the vicinity of the f-level is studied as a function of electron parameters. A comparison with the Anderson one-impurity model is performed. It is shown that essential energy spectrum conversion occurs in the case of a great number of impurities close to the continuous spectrum. Continuous spectrum boundaries are found out, and conditions are defined, at which the forbidden energy gap occurs in the continuous spectrum nearly a f-level. Effect of the coherent conversion of spectrum on behaviour of valence in changing f-level position is analyzed. It is shown that in the lack of electron-lattice interaction the phase transition with valence change occurs in a smooth manner as in the model with strictly periodic Andersen lattice

  5. Time-Dependent Impurity in Ultracold Fermions: Orthogonality Catastrophe and Beyond

    Directory of Open Access Journals (Sweden)

    Michael Knap

    2012-12-01

    Full Text Available The recent experimental realization of strongly imbalanced mixtures of ultracold atoms opens new possibilities for studying impurity dynamics in a controlled setting. In this paper, we discuss how the techniques of atomic physics can be used to explore new regimes and manifestations of Anderson’s orthogonality catastrophe (OC, which could not be accessed in solid-state systems. Specifically, we consider a system of impurity atoms, localized by a strong optical-lattice potential, immersed in a sea of itinerant Fermi atoms. We point out that the Ramsey-interference-type experiments with the impurity atoms allow one to study the OC in the time domain, while radio-frequency (RF spectroscopy probes the OC in the frequency domain. The OC in such systems is universal, not only in the long-time limit, but also for all times and is determined fully by the impurity-scattering length and the Fermi wave vector of the itinerant fermions. We calculate the universal Ramsey response and RF-absorption spectra. In addition to the standard power-law contributions, which correspond to the excitation of multiple particle-hole pairs near the Fermi surface, we identify a novel, important contribution to the OC that comes from exciting one extra particle from the bottom of the itinerant band. This contribution gives rise to a nonanalytic feature in the RF-absorption spectra, which shows a nontrivial dependence on the scattering length, and evolves into a true power-law singularity with the universal exponent 1/4 at the unitarity. We extend our discussion to spin-echo-type experiments, and show that they probe more complicated nonequilibirum dynamics of the Fermi gas in processes in which an impurity switches between states with different interaction strength several times; such processes play an important role in the Kondo problem, but remained out of reach in the solid-state systems. We show that, alternatively, the OC can be seen in the energy-counting statistics

  6. Surface segregation of the metal impurity to the (1 0 0) surface of fcc ...

    Indian Academy of Sciences (India)

    good relation to the differences in surface energy between the impurity and host crystals ΔQ ..... mobile impurity are treated as movable discrete particles. ..... [64] J Siera, van Delft FCMJM, A D van Langeveld and B E Nieuwenhuys, Surf. Sci.

  7. Application of secondary ion emission to impurity control in tokamaks

    International Nuclear Information System (INIS)

    Krauss, A.R.; Gruen, D.M.

    1979-01-01

    The extent to which high Z impurities enter the plasma of a magnetic confinement fusion device depends on the kinetic energy, angle of emission, and very importantly, the charge state of the ejected material. We have been studying both the fundamental process of secondary ion emission and possible techniques for producing surfaces which give rise to high ion fractions during sputtering, with a view to assessing the potential of this approach to impurity control in tokamaks. By carefully choosing materials exposed to fusion plasmas and by properly modifying the surface it may be possible to insure that nearly all the impurities are ejected as ions. As long as certain gas blanket configurations are avoided and especially if a divertor is used, it should then be possible to remove the impurities before they reach the plasma. The relative merits of a variety of materials are considered with regard to this application

  8. Integrable quantum impurity models

    International Nuclear Information System (INIS)

    Eckle, H.P.

    1998-01-01

    By modifying some of the local L operators of the algebraic form of the Bethe Ansatz inhomogeneous one dimensional quantum lattice models can be constructed. This fact has recently attracted new attention, the inhomogeneities being interpreted as local impurities. The Hamiltonians of the so constructed one-dimensional quantum models have a nearest neighbour structure except in the vicinity of the local impurities which involve three-site interactions. The pertinent feature of these models is the absence of backscattering at the impurities: the impurities are transparent. (Copyright (1998) World Scientific Publishing Co. Pte. Ltd)

  9. Exciton binding energy in GaAsBiN spherical quantum dot heterostructures

    Science.gov (United States)

    Das, Subhasis; Dhar, S.

    2017-03-01

    The ground state exciton binding energies (EBE) of heavy hole excitons in GaAs1-x-yBixNy - GaAs spherical quantum dots (QD) are calculated using a variational approach under 1s hydrogenic wavefunctions within the framework of effective mass approximation. Both the nitrogen and the bismuth content in the material are found to affect the binding energy, in particular for larger nitrogen content and lower dot radii. Calculations also show that the ground state exciton binding energies of heavy holes increase more at smaller dot sizes as compared to that for the light hole excitons.

  10. Towards accurate free energy calculations in ligand protein-binding studies.

    Science.gov (United States)

    Steinbrecher, Thomas; Labahn, Andreas

    2010-01-01

    Cells contain a multitude of different chemical reaction paths running simultaneously and quite independently next to each other. This amazing feat is enabled by molecular recognition, the ability of biomolecules to form stable and specific complexes with each other and with their substrates. A better understanding of this process, i.e. of the kinetics, structures and thermodynamic properties of biomolecule binding, would be invaluable in the study of biological systems. In addition, as the mode of action of many pharmaceuticals is based upon their inhibition or activation of biomolecule targets, predictive models of small molecule receptor binding are very helpful tools in rational drug design. Since the goal here is normally to design a new compound with a high inhibition strength, one of the most important thermodynamic properties is the binding free energy DeltaG(0). The prediction of binding constants has always been one of the major goals in the field of computational chemistry, because the ability to reliably assess a hypothetical compound's binding properties without having to synthesize it first would save a tremendous amount of work. The different approaches to this question range from fast and simple empirical descriptor methods to elaborate simulation protocols aimed at putting the computation of free energies onto a solid foundation of statistical thermodynamics. While the later methods are still not suited for the screenings of thousands of compounds that are routinely performed in computational drug design studies, they are increasingly put to use for the detailed study of protein ligand interactions. This review will focus on molecular mechanics force field based free energy calculations and their application to the study of protein ligand interactions. After a brief overview of other popular methods for the calculation of free energies, we will describe recent advances in methodology and a variety of exemplary studies of molecular dynamics

  11. BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

    Science.gov (United States)

    Fu, Haohao; Gumbart, James C; Chen, Haochuan; Shao, Xueguang; Cai, Wensheng; Chipot, Christophe

    2018-03-26

    Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed strategies requires, however, adequate knowledge of the protein-ligand complex, the mathematical background for deriving the underlying theory, and time for setting up the simulations, bookkeeping, and postprocessing. Here, to minimize human intervention, we propose a toolkit aimed at facilitating the accurate estimation of standard binding free energies using a geometrical route, coined the binding free-energy estimator (BFEE), and introduced it as a plug-in of the popular visualization program VMD. Benefitting from recent developments in new collective variables, BFEE can be used to generate the simulation input files, based solely on the structure of the complex. Once the simulations are completed, BFEE can also be utilized to perform the post-treatment of the free-energy calculations, allowing the absolute binding free energy to be estimated directly from the one-dimensional potentials of mean force in simulation outputs. The minimal amount of human intervention required during the whole process combined with the ergonomic graphical interface makes BFEE a very effective and practical tool for the end-user.

  12. Deep impurity levels in n-type copper oxides

    International Nuclear Information System (INIS)

    Ovchinnikov, S.G.

    1994-01-01

    The density of Nd 2-x Ce x CuO 4 monoparticle states was calculated by the method of precise diagonalization of multielectron hamiltonian of 6-zone model for CuO cluster. Emergence of a deep impurity state of a symmetry in the middle of dielectric slit, which is a mixture of d z 2-states of copper and a 1 -molecular orbital of oxygen, is shown. Fluctuation of parameters of p-d jump and energies of charge transfer provide additional fine impurity levels near the bottom of conductivity zone and ceiling of valency zone. 30 refs., 4 figs

  13. Study on impurity screening in stochastic magnetic boundary of the Large Helical Device

    International Nuclear Information System (INIS)

    Kobayashi, M.; Morita, S.; Feng, Y.

    2008-10-01

    The impurity transport characteristics in the scrape-off layer associated with a stochastic magnetic boundary of LHD are analyzed. The remnant islands with very small internal field line pitch in the stochastic region play a key role in reducing the impurity influx. The thermal force driven impurity influx is significantly suppressed when the perpendicular energy flux exceeds the parallel one inside the islands due to the small pitch. Application of the 3D edge transport code, EMC3-EIRENE, confirmed the impurity retention (screening) effect in the edge region. It is also found that the edge surface layers are the most effective region to retain (screen) impurities because of the flow acceleration and plasma cooling via short flux tubes. The carbon emission obtained in experiments is in good agreement with the modelling results, showing the impurity retention (screening) potential of the stochastic magnetic boundary. (author)

  14. Binding of copper and nickel to cavities in silicon formed by helium ion implantation

    International Nuclear Information System (INIS)

    Myers, S.M.; Follstaedt, D.M.; Bishop, D.M.

    1993-01-01

    Cavities formed in Si by He ion implantation and annealing are shown to be strong traps for Cu and Ni impurities. Experiments utilizing ion-beam analysis and transmission electron microscopy indicate that Cu is trapped at the internal surfaces of cavities up to ∼1 monolayer coverage with a binding energy of 2.2±0.2 eV relative to solution. This is greater than the heat of solution from the precipitated Cu 3 Si phase, determined to be 1.7 eV in agreement with earlier work. Copper at cavity-wall sites is reversibly replaced by H during heating in H 2 gas, indicating the relative stability of the two surface terminations. Initial results for Ni impurities indicate that trapping at cavities is again energetically preferred to silicide formation. The saturation coverage of Ni on the internal surfaces, however, is an order of magnitude smaller for Ni than Cu, consistent with published studies of external-surface adsorption. These results suggest that cavity trapping may getter metallic impurities in Si more effectively than methods based on silicide precipitation

  15. Exciton binding energy in a pyramidal quantum dot

    Indian Academy of Sciences (India)

    A ANITHA

    2018-03-27

    Mar 27, 2018 ... screening function on exciton binding energy in a pyramid-shaped quantum dot of ... tures may generate unique properties and they show .... where Ee is the ground-state energy of the electron in ... Figure 1. The geometry of the pyramidal quantum dot. base and H is the height of the pyramid which is taken.

  16. Defect-impurity interactions in irradiated germanium

    International Nuclear Information System (INIS)

    Cleland, J.W.; James, F.J.; Westbrook, R.D.

    1975-07-01

    Results of experiments are used to formulate a better model for the structures of lattice defects and defect-impurity complexes in irradiated n-type Ge. Single crystals were grown by the Czochralski process from P, As, or Sb-doped melts, and less than or equal to 10 15 to greater than or equal to 10 17 oxygen cm -3 was added to the furnace chamber after approximately 1 / 3 of the crystal had been solidified. Hall coefficient and resistivity measurements (at 77 0 K) were used to determine the initial donor concentration due to the dopant and clustered oxygen, and infrared absorption measurements (at 11.7 μ) were used to determine the dissociated oxygen concentration. Certain impurity and defect-impurity interactions were then investigated that occurred as a consequence of selected annealing, quenching, Li diffusion, and irradiation experiments at approximately 300 0 K with 60 Co photons, 1.5 to 2.0 MeV electrons, or thermal energy neutrons. Particular attention was given to determining the electrical role of the irradiation produced interstitial and vacancy, and to look for any evidence from electrical and optical measurements of vacancy--oxygen, lithium--oxygen, and lithium--vacancy interactions. (U.S.)

  17. Impurity effects on electrical conductivity of doped bilayer graphene in the presence of a bias voltage

    International Nuclear Information System (INIS)

    Lotfi, E; Rezania, H; Arghavaninia, B; Yarmohammadi, M

    2016-01-01

    We address the electrical conductivity of bilayer graphene as a function of temperature, impurity concentration, and scattering strength in the presence of a finite bias voltage at finite doping, beginning with a description of the tight-binding model using the linear response theory and Green’s function approach. Our results show a linear behavior at high doping for the case of high bias voltage. The effects of electron doping on the electrical conductivity have been studied via changing the electronic chemical potential. We also discuss and analyze how the bias voltage affects the temperature behavior of the electrical conductivity. Finally, we study the behavior of the electrical conductivity as a function of the impurity concentration and scattering strength for different bias voltages and chemical potentials respectively. The electrical conductivity is found to be monotonically decreasing with impurity scattering strength due to the increased scattering among electrons at higher impurity scattering strength. (paper)

  18. Role of four-fermion interaction and impurity in the states of two-dimensional semi-Dirac materials.

    Science.gov (United States)

    Wang, Jing

    2018-03-28

    We study the effects of four-fermion interaction and impurity on the low-energy states of 2D semi-Dirac materials by virtue of the unbiased renormalization group approach. The coupled flow equations that govern the energy-dependent evolutions of all correlated interaction parameters are derived after taking into account one-loop corrections from the interplay between four-fermion interaction and impurity. Whether and how four-fermion interaction and impurity influence the low-energy properties of 2D semi-Dirac materials are discreetly explored and addressed attentively. After carrying out the standard renormalization group analysis, we find that both trivial insulating and nontrivial semimetal states are qualitatively stable against all four kinds of four-fermion interactions. However, while switching on both four-fermion interaction and impurity, certain insulator-semimetal phase transitions and the distance of Dirac nodal points can be respectively induced and modified due to their strong interplay and intimate competition. Moreover, several non-Fermi liquid behaviors that deviate from the conventional Fermi liquids are exhibited at the lowest-energy limit.

  19. Size, Shape and Impurity Effects on Superconducting critical temperature.

    Science.gov (United States)

    Umeda, Masaki; Kato, Masaru; Sato, Osamu

    Bulk superconductors have their own critical temperatures Tc. However, for a nano-structured superconductor, Tc depends on size and shape of the superconductor. Nishizaki showed that the high pressure torsion on bulks of Nb makes Tc higher, because the torsion makes many nano-sized fine grains in the bulks. However the high pressure torsion on bulks of V makes Tc lower, and Nishizaki discussed that the decrease of Tc is caused by impurities in the bulks of V. We studied size, shape, and impurity effects on Tc, by solving the Gor'kov equations, using the finite element method. We found that smaller and narrower superconductors show higher Tc. We found how size and shape affects Tc by studying spacial order parameter distributions and quasi-particle eigen-energies. Also we studied the impurity effects on Tc, and found that Tc decreases with increase of scattering rate by impurities. This work was supported in part of KAKENHI Grant Number JP26400367 and JP16K05460, and program for leading graduate schools of ministry of education, culture, sports, science and technology-Japan.

  20. Demixing of impurities and hydrogen as deduced from Zeff profiles in the boronized ASDEX

    International Nuclear Information System (INIS)

    Steuer, K.H.; Roehr, H.; Engelhardt, W.; Fussmann, G.; Kallenbach, A.; Kurzan, B.; Murmann, H.D.

    1990-01-01

    Substantial progress towards fusion has been made in the confinement, stability and heating of tokamak plasmas. The transport behaviour of magnetically confined plasmas, however, is still an unsolved problem. The transport mechanisms of hydrogen and of impurities are known to be different, leading to phenomena such as impurity accumulation on axis, especially in good confinement regimes, and more generally to demixing of the various species. Besides energy losses from impurity radiation, one has to be concerned about dilution of the fuel-ion density, and about effects that impurities may have on the main ion and electron transport. To understand the transport behaviour of the different plasma species, one needs their spatial density profiles. It is convenient to represent the various impurities by a characteristic impurity ion with a density n z and a fictive charge Z (Z = Σn i Z i 2 / Σn i Z i ; i ≥ 2). A typical value for Z is 7, indicating that light impurities are dominating. Comparing the different profiles, we find characteristic differences in the electron, proton and impurity transport behaviour. (orig./AH)

  1. Structure-function relationships of Na+, K+, ATP, or Mg2+ binding and energy transduction in Na,K-ATPase

    DEFF Research Database (Denmark)

    Jorgensen, Peter L.; Pedersen, Per Amstrup

    2000-01-01

    Na,K-ATPase; Mutagenesis; Na+ binding; K+ binding; Tl+ binding; Mg2+ binding; ATP binding; Cation binding site; Energy transduction......Na,K-ATPase; Mutagenesis; Na+ binding; K+ binding; Tl+ binding; Mg2+ binding; ATP binding; Cation binding site; Energy transduction...

  2. Binding energy and formation heat of UO2

    International Nuclear Information System (INIS)

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

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

  3. The effect of iron and copper impurities on the wettability of sphalerite (110) surface.

    Science.gov (United States)

    Simpson, Darren J; Bredow, Thomas; Chandra, Anand P; Cavallaro, Giuseppe P; Gerson, Andrea R

    2011-07-15

    The effect of impurities in the zinc sulfide mineral sphalerite on surface wettability has been investigated theoretically to shed light on previously reported conflicting results on sphalerite flotation. The effect of iron and copper impurities on the sphalerite (110) surface energy and on the water adsorption energy was calculated with the semi-empirical method modified symmetrically orthogonalized intermediate neglect of differential overlap (MSINDO) using the cyclic cluster model. The effect of impurities or dopants on surface energies is small but significant. The surface energy increases with increasing surface iron concentration while the opposite effect is reported for increasing copper concentration. The effect on adsorption energies is much more pronounced with water clearly preferring to adsorb on an iron site followed by a zinc site, and copper site least favorable. The theoretical results indicate that a sphalerite (110) surface containing iron is more hydrophilic than the undoped zinc sulfide surface. In agreement with the literature, the surface containing copper (either naturally or by activation) is more hydrophobic than the undoped surface. Copyright © 2011 Wiley Periodicals, Inc.

  4. A = 4 0+ - 1+ binding-energy difference

    International Nuclear Information System (INIS)

    Gibson, B.F.; Lehman, D.R.

    1982-01-01

    The A = 4 Λ-hypernuclei provide a rich source of information about the s-wave properties of the fundamental hyperon-nucleon (YN) force as well as offer a unique opportunity to investigate the complications that arise in calculations of the properties of bound systems in which one baryon (here the Λ) with a given isospin couples strongly to another (the Σ) with a different isospin. The Λ 4 H - Λ 4 He isodoublet ground-state energies are not consistent with a charge symmetry hypothesis for the YN interaction. The (spin-flip) excitation energies are quite sensitive to the ΛN - ΣN coupling of the YN interaction. In particular, when one represents the free YN interaction in terms of one-channel effective ΛN potentials, the resulting 0 + (ground) state and 1 + (excited) spin-flip state are inversely ordered in terms of binding energies, the 1 + state being more bound. It is the Σ suppression that results from the reduced strength of the ΛN - ΣN off-diagonal coupling potential when the trinucleon core is restricted to isospin-1/2 which we study here. We find this spin-isospin suppression of the Λ-Σ conversion, which is due to the composite nature of the nuclear cores of the Λ 4 H and Λ 4 He hypernuclei, to be a significant factor in understanding the 0 + - 1 + binding energy relationship

  5. Effect of impurities and processing on silicon solar cells. Volume 1: Characterization methods for impurities in silicon and impurity effects data base

    Science.gov (United States)

    Hopkins, R. H.; Davis, J. R.; Rohatgi, A.; Campbell, R. B.; Blais, P. D.; Rai-Choudhury, P.; Stapleton, R. E.; Mollenkopf, H. C.; Mccormick, J. R.

    1980-01-01

    Two major topics are treated: methods to measure and evaluate impurity effects in silicon and comprehensive tabulations of data derived during the study. Discussions of deep level spectroscopy, detailed dark I-V measurements, recombination lifetime determination, scanned laser photo-response, conventional solar cell I-V techniques, and descriptions of silicon chemical analysis are presented and discussed. The tabulated data include lists of impurity segregation coefficients, ingot impurity analyses and estimated concentrations, typical deep level impurity spectra, photoconductive and open circuit decay lifetimes for individual metal-doped ingots, and a complete tabulation of the cell I-V characteristics of nearly 200 ingots.

  6. Modification of the electronic transport in Au by prototypical impurities and interlayers

    KAUST Repository

    Fadlallah, Majida M.

    2010-02-01

    Electronic transport calculations for metallic interfaces based on density functional theory and a scattering theory on the Landauer-Büttiker level are presented. We study the modifications of the transport through Au due to prototypical impurities and interlayers. Our results show that the influence of S and Si impurities is well described in terms of simple vacancies. Metallic impurities and interlayers, on the other hand, have even more drastic effects, in particular when the Au s-d hybrid states at the Fermi energy are perturbed. The effects of a possible interface alloy formation are discussed in detail. © 2010 EPLA.

  7. Modification of the electronic transport in Au by prototypical impurities and interlayers

    KAUST Repository

    Fadlallah, Majida M.; Schuster, Cosima B.; Eckern, Ulrich; Schwingenschlö gl, Udo

    2010-01-01

    Electronic transport calculations for metallic interfaces based on density functional theory and a scattering theory on the Landauer-Büttiker level are presented. We study the modifications of the transport through Au due to prototypical impurities and interlayers. Our results show that the influence of S and Si impurities is well described in terms of simple vacancies. Metallic impurities and interlayers, on the other hand, have even more drastic effects, in particular when the Au s-d hybrid states at the Fermi energy are perturbed. The effects of a possible interface alloy formation are discussed in detail. © 2010 EPLA.

  8. Effect of P impurity on mechanical properties of NiAl Σ5 grain boundary: From perspectives of stress and energy

    Science.gov (United States)

    Hu, Xue-Lan; Zhao, Ruo-Xi; Deng, Jiang-Ge; Hu, Yan-Min; Song, Qing-Gong

    2018-03-01

    In this paper, we employ the first-principle total energy method to investigate the effect of P impurity on mechanical properties of NiAl grain boundary (GB). According to “energy”, the segregation of P atom in NiAlΣ5 GB reduces the cleavage energy and embrittlement potential, demonstrating that P impurity embrittles NiAlΣ5 GB. The first-principle computational tensile test is conducted to determine the theoretical tensile strength of NiAlΣ5 GB. It is demonstrated that the maximum ideal tensile strength of NiAlΣ5 GB with P atom segregation is 144.5 GPa, which is lower than that of the pure NiAlΣ5 GB (164.7 GPa). It is indicated that the segregation of P weakens the theoretical strength of NiAlΣ5 GB. The analysis of atomic configuration shows that the GB fracture is caused by the interfacial bond breaking. Moreover, P is identified to weaken the interactions between Al–Al bonds and enhance Ni–Ni bonds. Project supported by the National Natural Science Foundation of China (Grant Nos. 11404396 and 51201181) and the Subject Construction Fund of Civil Aviation University of China (Grant No. 000032041102).

  9. Change in detector properties caused by electronegative impurities

    International Nuclear Information System (INIS)

    Deptuch, M.; Kowalski, T.Z.; Mindur, B.

    2006-01-01

    Detector properties (energy resolution, gas gain, drift-time measurements) depend quite critically on the concentration of impurities. The most frequent impurities in the working gas are water vapour and oxygen. Systematic measurements of the detector properties as a function of both H 2 O vapour and O 2 concentration have been made. Ar/CO 2 (80/20) and Ar/CO 2 /CF 4 (70/10/20) have been selected as the working gases. The first mixture is commonly used, the second one is very promising due to its fastness. The concentration of H 2 O vapour and O 2 was varied from 0% to 1.9% and 3%, respectively

  10. Excited states of hydrogen shallow impurities in GaAs-Ga Al As quantum wells; Estados excitados de impurezas hidrogenoides rasas em pocos quanticos de GaAs-GaAlAs

    Energy Technology Data Exchange (ETDEWEB)

    Neves Carneiro, Gleise das

    1994-12-31

    The study of shallow impurities in semiconductor heterostructures, such as quantum and superlattices, has been of continuous interest over the last years. Successful comparisons between experimental results photoluminescence: N.N Ledentsov et al., Appl. Phys. A 54, 261 (1992) and theoretical calculations [L.E. Oliveira and G.D. Mahan, Phys. Rev. B 47, 2406 (1993)] constitute a strong motivation for an in-depth theoretical study. We present a variational calculation of the binding energies of shallow donors in a Ga-As-AlGaAs quantum well. The energies and variational wave functions associated to the ground state (1s-like) as well as some excited states (2s, 2p{sub xy}, 2p{sub xy}, 3s, 3p{sub xy}, and 3p like) are obtained as functions of the position of the impurity (z{sub i}) in the well. The density of impurity states, intra-donor transition strengths and the infrared absorption spectra are calculated for some of these excited states and results compared with previous theoretical [S. Fraizzoli, F. Bassani, and R. Buczko, Phys. rev. B 41, 5096 (1990)] and experimental works [N.C. Jarosik et al., Phys. Rev. Lett. 54, 1283 (1985)]. (author) 53 refs., 16 figs., 1 tab.

  11. Influence of impurities on silicide contact formation

    International Nuclear Information System (INIS)

    Kazdaev, Kh.R.; Meermanov, G.B.; Kazdaev, R.Kh.

    2002-01-01

    Research objectives of this work are to investigate the influence of light impurities implantation on peculiarities of the silicides formation in molybdenum monocrystal implanted by silicon, and in molybdenum films sputtered on silicon substrate at subsequent annealing. Implantation of the molybdenum samples was performed with silicon ions (90 keV, 5x10 17 cm -2 ). Phase identification was performed by X ray analysis with photographic method of registration. Analysis of the results has shown the formation of the molybdenum silicide Mo 3 Si at 900 deg. C. To find out the influence of impurities present in the atmosphere (C,N,O) on investigated processes we have applied combined implantation. At first, molybdenum was implanted with ions of the basic component (silicon) and then -- with impurities ions. Acceleration energies (40keV for C, 45 keV for N and 50 keV for O) were chosen to obtain the same distribution profiles for basic and impurities ions. Ion doses were 5x10 17 cm -2 for Si-ions and 5x10 16 cm -2 - for impurities. The most important results are reported here. The first, for all three kinds of impurities the decreased formation temperatures of the phase Mo 3 Si were observed; in the case of C and N it was ∼100 deg. and in the case of nitrogen - ∼200 deg. Further, simultaneously with the Mo 3 Si phase, the appearance of the rich-metal phase Mo 5 Si 3 was registered (not observed in the samples without additional implantation). In case of Mo/Si-structure, the implantation of the impurities (N,O) was performed to create the peak concentration (∼4at/%) located in the middle of the molybdenum film (∼ 150nm) deposited on silicon substrate. Investigation carried out on unimplanted samples showed the formation of the silicide molybdenum MoSi 2 , observed after annealing at temperatures 900/1000 deg. C, higher than values 500-600 deg. C reported in other works. It is discovered that electrical conductivity of Mo 5 Si 3 -films synthesized after impurities

  12. Quasibound states and transport characteristics of Au chains with a substitutional S impurity

    International Nuclear Information System (INIS)

    Wawrzyniak-Adamczewska, M; Kostyrko, T

    2013-01-01

    Electronic transport properties of short gold atom chains with a single sulfur impurity were studied using density functional theory. It is found that the role of the impurity atom in the transport properties is twofold. First, it acts as a scattering center in the dominating 6s-orbital transmission channel and generally leads to a decrease of the transmission function in a wide energy region around the Fermi level. Second, it gives rise to a quasibound state manifesting as a peak near the Fermi level both in the partial density of states as well as in the transmission function. Because of the hybridization of the sulfur 3p and gold 5d orbitals in its formation, the quasibound state moves locally upward in the gold 5d transmission channel and brings about an enhancement of the transmission function in a narrow energy region near the Fermi level. The height of the peak of the quasibound state in the transmission function depends significantly on the position of the impurity in the chain and its energy varies with the bias voltage. The current–voltage (I–V) characteristics become asymmetric with a departure of the impurity from the central position in the chain and they are nonlinear for small values of the voltage (V < 0.1 V). It is proposed that a careful analysis of the I–V characteristics or the voltage dependence of the differential conductance may be used for unambiguous location of the light impurity in experiments with gold chains. (paper)

  13. Crossover physics in the nonequilibrium dynamics of quenched quantum impurity systems.

    Science.gov (United States)

    Vasseur, Romain; Trinh, Kien; Haas, Stephan; Saleur, Hubert

    2013-06-14

    A general framework is proposed to tackle analytically local quantum quenches in integrable impurity systems, combining a mapping onto a boundary problem with the form factor approach to boundary-condition-changing operators introduced by Lesage and Saleur [Phys. Rev. Lett. 80, 4370 (1998)]. We discuss how to compute exactly the following two central quantities of interest: the Loschmidt echo and the distribution of the work done during the quantum quench. Our results display an interesting crossover physics characterized by the energy scale T(b) of the impurity corresponding to the Kondo temperature. We discuss in detail the noninteracting case as a paradigm and benchmark for more complicated integrable impurity models and check our results using numerical methods.

  14. The features of the atomic structure of the impurities complexes in the irradiated materials doped by the elements with a large atomic radii

    International Nuclear Information System (INIS)

    Neklyudov, I.M.; Sleptsov, A.N.; Marchenko, I.G.; Sleptsov, S.N.

    1995-01-01

    The interaction between impurity atoms and radiation-induced defects in Ni(Sc), Ni(Ti), Ni(Pr) and Ni(Y) alloys irradiated with 5 and 30 MeV electrons were studied by the residual resistivity measurements, and the methods of reciprocal damage rate and positron annihilation. The activation energies of the main recovery stages in pure nickel (I D+E - 54 K, II 4 -250 K, III 2 - 390 K) and dilute alloys (up to 700 K) were determined. The radii trapping, r t , of self-interstitial atoms (SIA) by the Sc and Ti atoms were calculated in the temperature range 45-300 K.It is found that the scandium atoms (among all large atomic size elements) are effective traps for SIA and vacancies and form compound complexes. The binding energy of vacancy-impurity complexes are about 0.25, 0.30 and 0.6 - 0.8 eV in Ni(Ti), Ni(Y) and Ni(Sc) alloys, respectively. The solubilities of Sc, Ti, Y and Pr in nickel were deduced from the analysis of dependence of the specific residual resistivity (ρ t ) and the lattice parameter (Δa/a) on concentration. 38 refs., 3 tab., 10 figs

  15. Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach

    Directory of Open Access Journals (Sweden)

    C. Ruben Vosmeer

    2014-01-01

    Full Text Available Binding affinity prediction of potential drugs to target and off-target proteins is an essential asset in drug development. These predictions require the calculation of binding free energies. In such calculations, it is a major challenge to properly account for both the dynamic nature of the protein and the possible variety of ligand-binding orientations, while keeping computational costs tractable. Recently, an iterative Linear Interaction Energy (LIE approach was introduced, in which results from multiple simulations of a protein-ligand complex are combined into a single binding free energy using a Boltzmann weighting-based scheme. This method was shown to reach experimental accuracy for flexible proteins while retaining the computational efficiency of the general LIE approach. Here, we show that the iterative LIE approach can be used to predict binding affinities in an automated way. A workflow was designed using preselected protein conformations, automated ligand docking and clustering, and a (semi-automated molecular dynamics simulation setup. We show that using this workflow, binding affinities of aryloxypropanolamines to the malleable Cytochrome P450 2D6 enzyme can be predicted without a priori knowledge of dominant protein-ligand conformations. In addition, we provide an outlook for an approach to assess the quality of the LIE predictions, based on simulation outcomes only.

  16. Dynamic conductivity modified by impurity resonant states in doping three-dimensional Dirac semimetals

    Science.gov (United States)

    Li, Shuai; Wang, Chen; Zheng, Shi-Han; Wang, Rui-Qiang; Li, Jun; Yang, Mou

    2018-04-01

    The impurity effect is studied in three-dimensional Dirac semimetals in the framework of a T-matrix method to consider the multiple scattering events of Dirac electrons off impurities. It has been found that a strong impurity potential can significantly restructure the energy dispersion and the density of states of Dirac electrons. An impurity-induced resonant state emerges and significantly modifies the pristine optical response. It is shown that the impurity state disturbs the common longitudinal optical conductivity by creating either an optical conductivity peak or double absorption jumps, depending on the relative position of the impurity band and the Fermi level. More importantly, these conductivity features appear in the forbidden region between the Drude and interband transition, completely or partially filling the Pauli block region of optical response. The underlying physics is that the appearance of resonance states as well as the broadening of the bands leads to a more complicated selection rule for the optical transitions, making it possible to excite new electron-hole pairs in the forbidden region. These features in optical conductivity provide valuable information to understand the impurity behaviors in 3D Dirac materials.

  17. Impurity solitons with quadratic nonlinearities

    DEFF Research Database (Denmark)

    Clausen, Carl A. Balslev; Torres, Juan P-; Torner, Lluis

    1998-01-01

    We fmd families of solitary waves mediated by parametric mixing in quadratic nonlinear media that are localized at point-defect impurities. Solitons localized at attractive impurities are found to be dynamically stable. It is shown that localization at the impurity modifies strongly the soliton...

  18. Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations

    KAUST Repository

    Evoli, Stefania

    2016-11-10

    Human serum albumin possesses multiple binding sites and transports a wide range of ligands that include the anti-inflammatory drug ibuprofen. A complete map of the binding sites of ibuprofen in albumin is difficult to obtain in traditional experiments, because of the structural adaptability of this protein in accommodating small ligands. In this work, we provide a set of predictions covering the geometry, affinity of binding and protonation state for the pharmaceutically most active form (S-isomer) of ibuprofen to albumin, by using absolute binding free energy calculations in combination with classical molecular dynamics (MD) simulations and molecular docking. The most favorable binding modes correctly reproduce several experimentally identified binding locations, which include the two Sudlow\\'s drug sites (DS2 and DS1) and the fatty acid binding sites 6 and 2 (FA6 and FA2). Previously unknown details of the binding conformations were revealed for some of them, and formerly undetected binding modes were found in other protein sites. The calculated binding affinities exhibit trends which seem to agree with the available experimental data, and drastically degrade when the ligand is modeled in a protonated (neutral) state, indicating that ibuprofen associates with albumin preferentially in its charged form. These findings provide a detailed description of the binding of ibuprofen, help to explain a wide range of results reported in the literature in the last decades, and demonstrate the possibility of using simulation methods to predict ligand binding to albumin.

  19. Metastable decay and binding energies of van der Waals cluster ions

    International Nuclear Information System (INIS)

    Ernstberger, B.; Krause, H.; Neusser, H.J.

    1991-01-01

    In this work the appearance potentials for the metastable decay channel of a series of van der Waals dimer ions are presented. Ionization and metastable dissociation is achieved by resonance-enhanced two-photon absorption in a linear reflectron time-of-flight mass spectrometer. From the appearance potentials the binding energy of the neutral dimers is obtained and from the additionally measured ionization potentials binding energies of the dimer cations are achieved. The contribution of charge transfer resonance interaction to the binding in cluster ions is evaluated by investigation of several homo- and heterodimers of aromatic components and the heterodimer benzene/cyclohexane as an example for a dimer consisting of an aromatic and a nonaromatic component. (orig.)

  20. Impurity-generated non-Abelions

    Science.gov (United States)

    Simion, G.; Kazakov, A.; Rokhinson, L. P.; Wojtowicz, T.; Lyanda-Geller, Y. B.

    2018-06-01

    Two classes of topological superconductors and Majorana modes in condensed matter systems are known to date: one in which disorder induced by impurities strongly suppresses topological superconducting gap and is detrimental to Majorana modes, and another where Majorana fermions are protected by a disorder-robust topological superconductor gap. Observation and control of Majorana fermions and other non-Abelions often requires a symmetry of an underlying system leading to a gap in the single-particle or quasiparticle spectra. In semiconductor structures, impurities that provide charge carriers introduce states into the gap and enable conductance and proximity-induced superconductivity via the in-gap states. Thus a third class of topological superconductivity and Majorana modes emerges, in which topological superconductivity and Majorana fermions appear exclusively when impurities generate in-gap states. We show that impurity-enabled topological superconductivity is realized in a quantum Hall ferromagnet, when a helical domain wall is coupled to an s -wave superconductor. As an example of emergence of topological superconductivity in quantum Hall ferromagnets, we consider the integer quantum Hall effect in Mn-doped CdTe quantum wells. Recent experiments on transport through the quantum Hall ferromagnet domain wall in this system indicated a vital role of impurities in the conductance, but left unresolved the question whether impurities preclude generation of Majorana fermions and other non-Abelions in such systems in general. Here, solving a general quantum-mechanical problem of impurity bound states in a system of spin-orbit coupled Landau levels, we demonstrate that impurity-induced Majorana modes emerge at boundaries between topological and conventional superconducting states generated in a domain wall due to proximity to an s superconductor. We consider both short-range disorder and a smooth random potential. The phase diagram of the system is defined by

  1. Investigation of impurity confinement in lower hybrid wave heated plasma on EAST tokamak

    Science.gov (United States)

    Xu, Z.; Wu, Z. W.; Zhang, L.; Gao, W.; Ye, Y.; Chen, K. Y.; Yuan, Y.; Zhang, W.; Yang, X. D.; Chen, Y. J.; Zhang, P. F.; Huang, J.; Wu, C. R.; Morita, S.; Oishi, T.; Zhang, J. Z.; Duan, Y. M.; Zang, Q.; Ding, S. Y.; Liu, H. Q.; Chen, J. L.; Hu, L. Q.; Xu, G. S.; Guo, H. Y.; the EAST Team

    2018-01-01

    The transient perturbation method with metallic impurities such as iron (Fe, Z  =  26) and copper (Cu, Z  =  29) induced in plasma-material interaction (PMI) procedure is used to investigate the impurity confinement characters in lower hybrid wave (LHW) heated EAST sawtooth-free plasma. The dependence of metallic impurities confinement time on plasma parameters (e.g. plasma current, toroidal magnetic field, electron density and heating power) are investigated in ohmic and LHW heated plasma. It is shown that LHW heating plays an important role in the reduction of the impurity confinement time in L-mode discharges on EAST. The impurity confinement time scaling is given as 42IP0.32Bt0.2\\overline{n}e0.43Ptotal-0.4~ on EAST, which is close to the observed scaling on Tore Supra and JET. Furthermore, the LHW heated high-enhanced-recycling (HER) H-mode discharges with ~25 kHz edge coherent modes (ECM), which have lower impurity confinement time and higher energy confinement time, provide promising candidates for high performance and steady state operation on EAST.

  2. Phonon-impurity relaxation and acoustic wave absorption in yttrium-aluminium garnet crystals with impurities

    International Nuclear Information System (INIS)

    Ivanov, S.N.; Kotelyanskij, I.M.; Medved', V.V.

    1983-01-01

    The experimental results of investigations of the influence of substitution impurities in the yttrium-aluminium garnet lattice on absorption of high-frequency acoustic waves are presented. It is shown that the phonon-impurity relaxation processses affect at most the wave absorption and have resonance character when the acoustic wave interacts with the thermal phonon group in the vicinity of the perturbed part of the phonon spectrum caused by the impurity. The differences of time values between inelastic and elastic thermal phonons relaxations determined from the data on longitudinal and shear waves in pure and impurity garnet crystals are discussed

  3. Effect of isovector coupling channel on the macroscopic part of the nuclear binding energy

    International Nuclear Information System (INIS)

    Haddad, S.

    2011-04-01

    The effect of the isovector coupling channel on the macroscopic part of the nuclear binding energy is determined utilizing the relativistic density dependent Thomas-Fermi approach for the calculation of the macroscopic part of the nuclear binding energy, and the dependency of this effect on the numbers of neutrons and protons is studied. The isovector coupling channel leads to increased nuclear binding energy, and this effect sharpens with growing excess of the number of neutrons on the number of protons. (author)

  4. Divertor experiment for impurity control in DIVA

    International Nuclear Information System (INIS)

    Nagami, Masayuki

    1979-04-01

    Divertor actions of controlling the impurities and the transport of impurity ions in the plasma have been investigated in the DIVA device. Following are the results: (1) The radial transport of impurity ions is not described only by neoclassical theory, but it is strongly influenced by anomalous process. Radial diffusion of impurity ions across the whole minor radius is well described by a neoclassical diffusion superposed by the anomalous diffusion for protons. Due to this anomalous process, which spreads the radial density profile of impurity ions, 80 to 90% of the impurity flux in the plasma outer edge is shielded even in a nondiverted discharge. (2) The divertor reduces the impurity flux entering the main plasma by a factor of 2 to 4. The impurity ions shielded by the scrape-off plasma are rapidly guided into the burial chamber with a poloidal excursion time roughly equal to that of the scrape-off plasma. (3) The divertor reduces the impurity ion flux onto the main vacuum chamber by guiding the impurity ions diffusing from the main plasma into the burial chamber, thereby reducing the plasma-wall interaction caused by diffusing impurity ions at the main vacuum chamber. The impurity ions produced in the burial chamber may flow back to the main plasma through the scrape-off layer. However, roughly only 0.3% of the impurity flux into the scrape-off plasma in the burial chamber penetrates into the main plasma due to the impurity backflow. (4) A slight cooling of the scrape-off plasma with light-impurity injection effectively reduces the metal impurity production at the first wall by reducing the potential difference between the plasma and the wall, thereby reducing the accumulation of the metal impurity in the discharge. Radiation cooling by low-Z impurities in the plasma outer edge, which may become an important feature in future large tokamaks both with and without divertor, is numerically evaluated for carbon, oxygen and neon. (author)

  5. Behaviour of impurities during the H-mode in JET

    International Nuclear Information System (INIS)

    Gianella, R.; Behringer, K.; Denne, B.; Gottardi, N.; Hellermann, M. von; Morgan, P.D.; Pasini, D.; Stamp, M.F.

    1989-01-01

    In additionally-heated tokamak discharges, the H-mode phases are reported to display, together with a better energy confinement, a longer global containment time for particles. In particular, steep gradients of electron density and temperature are sustained in the outer region of the plasma column. This enhanced performance is observed especially in discharges in which the activity of edge localized modes (ELMs) is low or absent. High confinement and accumulation of metallic impurities, which quickly give raise to terminal disruptions have been described under similar conditions. In JET H-modes very long impurity confinement times are also observed. However the experimental condition is somewhat more favourable since quiescent H-modes are obtained lasting much longer than the energy confinement times and the radiation from metals is generally negligible. The dominant impurities are normally carbon and oxygen, the latter generally accounting for half or more of the power radiated from the bulk plasma. During the X-point operation the effective influx of carbon into the discharge, which is normally in close correlation with that of deuterium, is substantially reduced while the influx of oxygen, whose production mechanisms is believed to be of a chemical nature, does not show significant variations. (author) 5 refs., 4 figs

  6. Computational scheme for pH-dependent binding free energy calculation with explicit solvent.

    Science.gov (United States)

    Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R

    2016-01-01

    We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations. © 2015 The Protein Society.

  7. Exciton binding energy in wurtzite InGaN/GaN quantum wells

    International Nuclear Information System (INIS)

    Park, Seoung-Hwan; Kim, Jong-Jae; Kim, Hwa-Min

    2004-01-01

    The internal field and carrier density effects on the exciton binding energies in wurtzite (WZ) InGaN/GaN quantum-well (QW) structures are investigated using the multiband effective-mass theory, and are compared with those obtained from the at-band model and with those of GaN/AlGaN QW structures. The exciton binding energy is significantly reduced with increasing sheet carrier density, suggesting that excitons are nearly bleached at densities around 10 12 cm -2 for both InGaN/GaN and GaN/AlGaN QW structures. With the inclusion of the internal field, the exciton binding energy is substantialy reduced compared to that of the at-band model in the investigated region of the wells. This can be explained by a decrease in the momentum matrix element and an increase in the inverse screening length due to the internal field. The exciton binding energy of the InGaN/GaN structure is smaller than that of the GaN/AlGaN structure because InGaN/GaN structures have a smaller momentum matrix element and a larger inverse screening length than GaN/AlGaN structures.

  8. The role of hydrostatic pressure and temperature on bound polaron in semiconductor quantum dot

    International Nuclear Information System (INIS)

    El Moussaouy, A.; Ouchani, N.

    2014-01-01

    We studied theoretically the effects of hydrostatic pressure and temperature on the binding energy of shallow hydrogenic impurity in a cylindrical quantum dot (QD) using a variational approach within the effective mass approximation. The hydrostatic stress was applied along the QD growth axis. The interactions between the charge carriers and confined longitudinal optical (LO) phonon modes are taken into account. The numerical computation for GaAs/Ga 1−x Al x As QD has shown that the binding energy with and without the polaronic correction depends on the location of the impurity and the pressure effect and it is more pronounced for impurities in the QD center. Both the binding energy and the polaronic contribution increase linearly with increasing stress. For each pressure value, these energies are also found to decrease as the temperature increases. The results obtained show that in experimental studies of optical and electronic properties of QDs, the effects of pressure, temperature and polaronic correction on donor impurity binding energy should be taken into consideration

  9. Graphene plasmons: Impurities and nonlocal effects

    Science.gov (United States)

    Viola, Giovanni; Wenger, Tobias; Kinaret, Jari; Fogelström, Mikael

    2018-02-01

    This work analyzes how impurities and vacancies on the surface of a graphene sample affect its optical conductivity and plasmon excitations. The disorder is analyzed in the self-consistent Green's function formulation and nonlocal effects are fully taken into account. It is shown that impurities modify the linear spectrum and give rise to an impurity band whose position and width depend on the two parameters of our model, the density and the strength of impurities. The presence of the impurity band strongly influences the electromagnetic response and the plasmon losses. Furthermore, we discuss how the impurity-band position can be obtained experimentally from the plasmon dispersion relation and discuss this in the context of sensing.

  10. Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation.

    Science.gov (United States)

    Irwin, Benedict W J; Huggins, David J

    2018-05-08

    We present a general method called atom-wise free energy perturbation (AFEP), which extends a conventional molecular dynamics free energy perturbation (FEP) simulation to give the contribution to a free energy change from each atom. AFEP is derived from an expansion of the Zwanzig equation used in the exponential averaging method by defining that the system total energy can be partitioned into contributions from each atom. A partitioning method is assumed and used to group terms in the expansion to correspond to individual atoms. AFEP is applied to six example free energy changes to demonstrate the method. Firstly, the hydration free energies of methane, methanol, methylamine, methanethiol, and caffeine in water. AFEP highlights the atoms in the molecules that interact favorably or unfavorably with water. Finally AFEP is applied to the binding free energy of human immunodeficiency virus type 1 protease to lopinavir, and AFEP reveals the contribution of each atom to the binding free energy, indicating candidate areas of the molecule to improve to produce a more strongly binding inhibitor. FEP gives a single value for the free energy change and is already a very useful method. AFEP gives a free energy change for each "part" of the system being simulated, where part can mean individual atoms, chemical groups, amino acids, or larger partitions depending on what the user is trying to measure. This method should have various applications in molecular dynamics studies of physical, chemical, or biochemical phenomena, specifically in the field of computational drug discovery.

  11. Experimental studies of fast deuterons, impurity- and admixture-ions emitted from a plasma focus

    International Nuclear Information System (INIS)

    Mozer, A.; Sadowski, M.; Herold, H.; Schmidt, H.

    1982-01-01

    The energy and mass analysis of ions emitted from a 50-kJ, 18-kV, plasma focus machine was performed with a Thomson analyzer. Energy distribution functions of fast deuterons (E> or =350 keV) and those of impurity ions have been determined. The energy distributions of the O, N, and C impurity ions in different ionization states have similar character. They usually increase exponentially and after reaching the maximum at E/Zroughly-equal1.0 MeV they decrease exponentially to E/Zroughly-equal1.8 MeV. For deuterons at lower operating pressures (p 0 + -Ar 7+ ions of energy from 0.5 to 14 MeV are produced

  12. Low Z impurity transport in tokamaks

    International Nuclear Information System (INIS)

    Hawryluk, R.J.; Suckewer, S.; Hirshman, S.P.

    1978-10-01

    Low Z impurity transport in tokamaks was simulated with a one-dimensional impurity transport model including both neoclassical and anomalous transport. The neoclassical fluxes are due to collisions between the background plasma and impurity ions as well as collisions between the various ionization states. The evaluation of the neoclassical fluxes takes into account the different collisionality regimes of the background plasma and the impurity ions. A limiter scrapeoff model is used to define the boundary conditions for the impurity ions in the plasma periphery. In order to account for the spectroscopic measurements of power radiated by the lower ionization states, fluxes due to anomalous transport are included. The sensitivity of the results to uncertainties in rate coefficients and plasma parameters in the periphery are investigated. The implications of the transport model for spectroscopic evaluation of impurity concentrations, impurity fluxes, and radiated power from line emission measurements are discussed

  13. Effect of impurities on kinetic transport processes in fusion plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Braun, Stefanie

    2010-12-10

    Within the framework of this thesis, different problems arising in connection with impurities have been investigated. Collisional damping of zonal flows in tokamaks: Since the Coulomb collision frequency increases with increasing ion charge, heavy, highly charged impurities play an important role in this process. The effect of such impurities on the linear response of the plasma to an external potential perturbation, as caused by zonal flows, is calculated with analytical methods. In comparison with a pure plasma, the damping of the flows occurs, as expected, considerably faster; for experimentally relevant parameters, the enhancement exceeds the effective charge Z{sub eff} of the plasma. Impurity transport driven by microturbulence in tokamaks: With regard to impurities, it is especially important whether the resulting flows are directed inwards or outwards, since they are deleterious for core energy confinement on the one hand, but on the other hand help protecting plasma-facing components from too high energy fluxes in the edge region. A semi-analytical model is presented describing the resulting impurity fluxes and the stability boundary of the underlying mode. The main goal is to bridge the gap between, on the one hand, costly numerical simulations, which are applicable to a broad range of problems but yield scarcely traceable results, and, on the other hand, analytical theory, which might ease the interpretation of the results but is so far rather rudimentary. The model is based on analytical formulae whenever possible but resorts to a numerical treatment when the approximations necessary for an analytical solution would lead to a substantial distortion of the results. Both the direction of the impurity flux and the stability boundary are found to depend sensitively on the plasma parameters such as the impurity density and the temperature gradient. Pfirsch-Schlueter transport in stellarators: Due to geometry effects, collisional transport plays a much more

  14. The impurity transport in HT-6B tokamak

    International Nuclear Information System (INIS)

    Huang Rong; Xie Jikang; Li Linzhong; He Yexi; Wang Shuya; Deng Chuanbao; Li Guoxiang; Qiu Lijian

    1992-06-01

    The quasi-stationary profiles of the impurity ionization stages in HT-6B tokamak were determined by monitoring the VUV (vacuum ultraviolet) and visible line emissions from impurities. An impurity transport code was set up. The impurity transport coefficients and other parameters of impurities in that device were simulated and determined. From the measurement of impurity emission profiles and simulation analysis, it is concluded that the impurity confinement is improved and the impurity recycling is reduced by the slow magnetic compression. Some characteristics of impurity transport in that device are also discussed

  15. Atom-solid binding energy shifts for K 2p and Rb 3d sublevels

    International Nuclear Information System (INIS)

    Holappa, M.; Aksela, S.; Patanen, M.; Urpelainen, S.; Aksela, H.

    2011-01-01

    Highlights: → Binding energy shifts between atom and solid. K 2p and Rb 3d sublevels were studied. → Simultaneous measurements give accurate results. → Results can be used as a reference for cluster studies. - Abstract: Binding energy shifts between free and solid state atoms for K 2p and Rb 3d photolines have been determined by measuring the vapor and solid state spectra simultaneously in similar experimental conditions applying synchrotron radiation excited photoelectron spectroscopy. This method has the important benefit that the work function is not needed to correct for different reference energy levels, therefore much more accurate values for binding energy shifts are obtained.

  16. First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model

    International Nuclear Information System (INIS)

    Ganeshan, S.; Hector, L.G.; Liu, Z.-K.

    2011-01-01

    Research highlights: → Implemented the eight frequency model for impurity diffusion in hexagonal metals. → Model inputs were energetics/vibrational properties from first princples. → Predicted diffusion coefficients for Al, Ca, Zn and Sn impurity diffusion in Mg. → Successful prediction of partial correlation factors and jump frequencies. → Good agreement between calculated and experimental results. - Abstract: Diffusion in dilute Mg-X alloys, where X denotes Al, Zn, Sn and Ca impurities, was investigated with first-principles density functional theory in the local density approximation. Impurity diffusion coefficients were computed as a function of temperature using the 8-frequency model which provided the relevant impurity and solvent (Mg) jump frequencies and correlation factors. Minimum energy pathways for impurity diffusion and associated saddle point structures were computed with the climbing image nudged elastic band method. Vibrational properties were obtained with the supercell (direct) method for lattice dynamics. Calculated diffusion coefficients were compared with available experimental data. For diffusion between basal planes, we find D Mg-Ca > D Mg-Zn > D Mg-Sn > D Mg-Al, where D is the diffusion coefficient. For diffusion within a basal plane, the same trend holds except that D Mg-Zn overlaps with D Mg-Al at high temperatures and D Mg-Sn at low temperatures. These trends were explored with charge density contours in selected planes of each Mg-X alloy, the variation of the activation energy for diffusion with the atomic radius of each impurity and the electronic density of states. The theoretical methodology developed herein can be applied to impurity diffusion in other hexagonal materials.

  17. Impurity gettering in semiconductors

    Science.gov (United States)

    Sopori, Bhushan L.

    1995-01-01

    A process for impurity gettering in a semiconductor substrate or device such as a silicon substrate or device. The process comprises hydrogenating the substrate or device at the back side thereof with sufficient intensity and for a time period sufficient to produce a damaged back side. Thereafter, the substrate or device is illuminated with electromagnetic radiation at an intensity and for a time period sufficient to cause the impurities to diffuse to the back side and alloy with a metal there present to form a contact and capture the impurities. The impurity gettering process also can function to simultaneously passivate defects within the substrate or device, with the defects likewise diffusing to the back side for simultaneous passivation. Simultaneously, substantially all hydrogen-induced damage on the back side of the substrate or device is likewise annihilated. Also taught is an alternate process comprising thermal treatment after hydrogenation of the substrate or device at a temperature of from about 500.degree. C. to about 700.degree. C. for a time period sufficient to cause the impurities to diffuse to the damaged back side thereof for subsequent capture by an alloying metal.

  18. The effect of magnetic field and donor impurity on electron spectrum in spherical core-shell quantum dot

    Science.gov (United States)

    Holovatsky, V. A.; Voitsekhivska, O. M.; Yakhnevych, M. Ya

    2018-04-01

    The effect of homogeneous magnetic field and location of donor impurity on the electron energy spectrum and distribution of its probability density in spherical core-shell quantum dot is investigated. In the framework of the effective mass approximation and rectangular infinitely deep potential well, the solutions of the Schrodinger equation are found using the matrix method. The wave functions are expanded over the complete set of exact functions obtained without the magnetic field and impurity. It is shown that when the induction of magnetic field increases, the ground state of electron in the nanostructure without impurity or on-center impurity is successively formed by the states with m = 0, -1, -2, … (Aharonov-Bohm effect). When donor impurity is located in the shell of the nanostructure the Aharonov-Bohm effect vanishes. The dependences of electron energy spectrum and its wave functions on the location of impurity, placed along the direction of magnetic field or perpendicularly to it, are studied. It is shown, that in the first case, the quantum states are characterized by the certain value of magnetic quantum number m and the expansion contains the wave functions of the states with it only. In the second case, the cylindrical symmetry of the problem is broken and the new quantum states are formed from the states with different values of all three quantum numbers n, l, m and electron energy spectrum weakly depends on the magnetic field induction.

  19. Ion Binding Energies Determining Functional Transport of ClC Proteins

    Science.gov (United States)

    Yu, Tao; Guo, Xu; Zou, Xian-Wu; Sang, Jian-Ping

    2014-06-01

    The ClC-type proteins, a large family of chloride transport proteins ubiquitously expressed in biological organisms, have been extensively studied for decades. Biological function of ClC proteins can be reflected by analyzing the binding situation of Cl- ions. We investigate ion binding properties of ClC-ec1 protein with the atomic molecular dynamics simulation approach. The calculated electrostatic binding energy results indicate that Cl- at the central binding site Scen has more binding stability than the internal binding site Sint. Quantitative comparison between the latest experimental heat release data isothermal titration calorimetry (ITC) and our calculated results demonstrates that chloride ions prefer to bind at Scen than Sint in the wild-type ClC-ec1 structure and prefer to bind at Sext and Scen than Sint in mutant E148A/E148Q structures. Even though the chloride ions make less contribution to heat release when binding to Sint and are relatively unstable in the Cl- pathway, they are still part contributors for the Cl- functional transport. This work provides a guide rule to estimate the importance of Cl- at the binding sites and how chloride ions have influences on the function of ClC proteins.

  20. Donor-related optical absorption spectra in GaAs-(Ga,Al)As quantum wells: hydrostatic pressure effects

    International Nuclear Information System (INIS)

    Lopez, S.Y.; Duque, C.A.; Porras-Montenegro, N.

    2004-01-01

    Full text: Donor-related optical-absorption spectra for GaAs-(Ga,Al)As quantum wells under hydrostatic pressure are investigated. A variational procedure in the e effective-mass approximation is used in order to obtain binding energies and wave functions. As a general feature, we observe that the binding energy increases with the pressure and with the decreasing of the width of the well. The pressure-related Γ-X crossover has been taken into account in the whole calculation. For the low-pressure regime we observe a linear binding energy behavior, whereas for high pressure the main effect associated with the height of the barrier is the bending of the binding energy curves towards smaller values. Two special structures in the density of impurity states and in the donor-related optical-absorption spectra are observed: an edge associated with transitions involving impurities at the center of the well and a peak associated with transitions related to impurities at the edges of the quantum well. Also, we observe shifts to higher energies of the density of impurity states as a function of the binding energy, as well as changes in the intensity with a red shift of the absorption effect with the hydrostatic pressure. (author)

  1. Energies and wave functions of an off-centre donor in hemispherical quantum dot: Two-dimensional finite difference approach and ritz variational principle

    Energy Technology Data Exchange (ETDEWEB)

    Nakra Mohajer, Soukaina; El Harouny, El Hassan [Laboratoire de Physique de la Matière Condensée, Département de Physique, Faculté des Sciences, Université Abdelmalek Essaadi, B.P. 2121 M’Hannech II, 93030 Tétouan (Morocco); Ibral, Asmaa [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B. P. 20 El Jadida Principale, El Jadida (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B. P. 20 El Jadida Principale, El Jadida (Morocco); El Khamkhami, Jamal [Laboratoire de Physique de la Matière Condensée, Département de Physique, Faculté des Sciences, Université Abdelmalek Essaadi, B.P. 2121 M’Hannech II, 93030 Tétouan (Morocco); and others

    2016-09-15

    Eigenvalues equation solutions of a hydrogen-like donor impurity, confined in a hemispherical quantum dot deposited on a wetting layer and capped by an insulating matrix, are determined in the framework of the effective mass approximation. Conduction band alignments at interfaces between quantum dot and surrounding materials are described by infinite height barriers. Ground and excited states energies and wave functions are determined analytically and via one-dimensional finite difference approach in case of an on-center donor. Donor impurity is then moved from center to pole of hemispherical quantum dot and eigenvalues equation is solved via Ritz variational principle, using a trial wave function where Coulomb attraction between electron and ionized donor is taken into account, and by two-dimensional finite difference approach. Numerical codes developed enable access to variations of donor total energy, binding energy, Coulomb correlation parameter, spatial extension and radial probability density with respect to hemisphere radius and impurity position inside the quantum dot.

  2. Energies and wave functions of an off-centre donor in hemispherical quantum dot: Two-dimensional finite difference approach and ritz variational principle

    International Nuclear Information System (INIS)

    Nakra Mohajer, Soukaina; El Harouny, El Hassan; Ibral, Asmaa; El Khamkhami, Jamal

    2016-01-01

    Eigenvalues equation solutions of a hydrogen-like donor impurity, confined in a hemispherical quantum dot deposited on a wetting layer and capped by an insulating matrix, are determined in the framework of the effective mass approximation. Conduction band alignments at interfaces between quantum dot and surrounding materials are described by infinite height barriers. Ground and excited states energies and wave functions are determined analytically and via one-dimensional finite difference approach in case of an on-center donor. Donor impurity is then moved from center to pole of hemispherical quantum dot and eigenvalues equation is solved via Ritz variational principle, using a trial wave function where Coulomb attraction between electron and ionized donor is taken into account, and by two-dimensional finite difference approach. Numerical codes developed enable access to variations of donor total energy, binding energy, Coulomb correlation parameter, spatial extension and radial probability density with respect to hemisphere radius and impurity position inside the quantum dot.

  3. Impurity-induced moments in underdoped cuprates

    International Nuclear Information System (INIS)

    Khaliullin, G.; Kilian, R.; Krivenko, S.; Fulde, P.

    1997-01-01

    We examine the effect of a nonmagnetic impurity in a two-dimensional spin liquid in the spin-gap phase, employing a drone-fermion representation of spin-1/2 operators. The properties of the local moment induced in the vicinity of the impurity are investigated and an expression for the nuclear-magnetic-resonance Knight shift is derived, which we compare with experimental results. Introducing a second impurity into the spin liquid an antiferromagnetic interaction between the moments is found when the two impurities are located on different sublattices. The presence of many impurities leads to a screening of this interaction as is shown by means of a coherent-potential approximation. Further, the Kondo screening of an impurity-induced local spin by charge carriers is discussed. copyright 1997 The American Physical Society

  4. Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles

    International Nuclear Information System (INIS)

    H. H. Farrell; C. D. Van Siclen

    2007-01-01

    Current models for the cohesive energy of nanoparticles generally predict a linear dependence on the inverse particle diameter for spherical clusters, or, equivalently, on the inverse of the cube root of the number of atoms in the cluster. Although this is generally true for metals, we find that for the group IV semiconductors, C, Si and Ge, this linear dependence does not hold. Instead, using first principles, density functional theory calculations to calculate the binding energy of these materials, we find a quadratic dependence on the inverse of the particle size. Similar results have also been obtained for the metallic group IV elements Sn and Pb. This is in direct contradiction to current assumptions. Further, as a consequence of this quadratic behavior, the vapor pressure of semiconductor nanoparticles rises more slowly with decreasing size than would be expected. In addition, the melting point of these nanoparticles will experience less suppression than experienced by metal nanoparticles with comparable bulk binding energies. This non-linearity also affects sintering or Ostwald ripening behavior of these nanoparticles as well as other physical properties that depend on the nanoparticle binding energy. The reason for this variation in size dependence involves the covalent nature of the bonding in semiconductors, and even in the 'poor' metals. Therefore, it is expected that this result will hold for compound semiconductors as well as the elemental semiconductors

  5. Impurity effects on the grain boundary cohesion in copper

    Science.gov (United States)

    Li, Yunguo; Korzhavyi, Pavel A.; Sandström, Rolf; Lilja, Christina

    2017-12-01

    Segregated impurities at grain boundaries can dramatically change the mechanical behavior of metals, while the mechanism is still obscure in some cases. Here, we suggest a unified approach to investigate segregation and its effects on the mechanical properties of polycrystalline alloys using the example of 3 s p impurities (Mg, Al, Si, P, or S) at a special type Σ 5 (310 )[001 ] tilt grain boundary in Cu. We show that for these impurities segregating to the grain boundary, the strain contribution to the work of grain boundary decohesion is small and that the chemical contribution correlates with the electronegativity difference between Cu and the impurity. The strain contribution to the work of dislocation emission is calculated to be negative, while the chemical contribution is calculated to be always positive. Both the strain and chemical contributions to the work of dislocation emission generally become weaker with the increasing electronegativity from Mg to S. By combining these contributions together, we find, in agreement with experimental observations, that a strong segregation of S can reduce the work of grain boundary separation below the work of dislocation emission, thus embrittling Cu, while such an embrittlement cannot be produced by a P segregation because it lowers the energy barrier for dislocation emission relatively more than for work separation.

  6. Analysis of oxygen binding-energy variations for BaO on W

    Science.gov (United States)

    Haas, G. A.; Shih, A.; Mueller, D.; Thomas, R. E.

    Interatomic Auger analyses have been made of different forms of BaO layers on W substrates. Variations in Auger spectroscopy energies of the Ba4dBa5pO2p interatomic Auger transition were found to be largely governed by the O2p binding energy of the BaO adsorbate. This was illustrated by comparing results of the Auger data values with values derived from O2p binding energies using ultraviolet photoelectron spectroscopy. Very good agreement was observed not only for the W substrate but also for the W substrate which showed two oxygen-induced electronics state. Variations in binding energy were noted for different states of BaO lattice formation and for different amounts of oxidation, ranging from the transition of Ba to BaO and continuing to the BaO 2 stoichiometry and beyond. Effects were also reported for adsorbate alignment and thermal activation (i.e., reduction) of the oxidized state. An empirical relationship was found suggesting that the more tightly bound the O2p states of the BaO adsorbate were, the lower its work function would be. This link between binding energy and work function was observed to be valid not only for cases of poisoning by oxidation, but held as well during reactivation by the subsequent reduction of the oxide. In addition, this relationship also appeared to predict the low work function obtained through the introduction of substances such as Sc to the BaO-W system. Possible qualitative reasons which might contribute to this are discussed in terms of enhanced dipole effects and shifts in band structure.

  7. Impurities in uranium process solutions

    International Nuclear Information System (INIS)

    Boydell, D.W.

    1980-01-01

    Several uranium purification circuits are presented in tabular form together with the average major impurity levels associated with each. The more common unit operations in these circuits, namely strong- and weak-base ion-exchange, solvent extraction and the precipitation of impurities are then discussed individually. Particular attention is paid to the effect and removal of impurities in each of these four unit operations. (author)

  8. Self-consistent modeling of plasma response to impurity spreading from intense localized source

    International Nuclear Information System (INIS)

    Koltunov, Mikhail

    2012-07-01

    Non-hydrogen impurities unavoidably exist in hot plasmas of present fusion devices. They enter it intrinsically, due to plasma interaction with the wall of vacuum vessel, as well as are seeded for various purposes deliberately. Normally, the spots where injected particles enter the plasma are much smaller than its total surface. Under such conditions one has to expect a significant modification of local plasma parameters through various physical mechanisms, which, in turn, affect the impurity spreading. Self-consistent modeling of interaction between impurity and plasma is, therefore, not possible with linear approaches. A model based on the fluid description of electrons, main and impurity ions, and taking into account the plasma quasi-neutrality, Coulomb collisions of background and impurity charged particles, radiation losses, particle transport to bounding surfaces, is elaborated in this work. To describe the impurity spreading and the plasma response self-consistently, fluid equations for the particle, momentum and energy balances of various plasma components are solved by reducing them to ordinary differential equations for the time evolution of several parameters characterizing the solution in principal details: the magnitudes of plasma density and plasma temperatures in the regions of impurity localization and the spatial scales of these regions. The results of calculations for plasma conditions typical in tokamak experiments with impurity injection are presented. A new mechanism for the condensation phenomenon and formation of cold dense plasma structures is proposed.

  9. Distribution of binding energies of a water molecule in the water liquid-vapor interface

    Energy Technology Data Exchange (ETDEWEB)

    Chempath, Shaji [Los Alamos National Laboratory; Pratt, Lawrence R [TULANE UNIV

    2008-01-01

    Distributions of binding energies of a water molecule in the water liquid-vapor interface are obtained on the basis of molecular simulation with the SPC/E model of water. These binding energies together with the observed interfacial density profile are used to test a minimally conditioned Gaussian quasi-chemical statistical thermodynamic theory. Binding energy distributions for water molecules in that interfacial region clearly exhibit a composite structure. A minimally conditioned Gaussian quasi-chemical model that is accurate for the free energy of bulk liquid water breaks down for water molecules in the liquid-vapor interfacial region. This breakdown is associated with the fact that this minimally conditioned Gaussian model would be inaccurate for the statistical thermodynamics of a dilute gas. Aggressive conditioning greatly improves the performance of that Gaussian quasi-chemical model. The analogy between the Gaussian quasi-chemical model and dielectric models of hydration free energies suggests that naive dielectric models without the conditioning features of quasi-chemical theory will be unreliable for these interfacial problems. Multi-Gaussian models that address the composite nature of the binding energy distributions observed in the interfacial region might provide a mechanism for correcting dielectric models for practical applications.

  10. Systematic studies of binding energy dependence of neutron-proton momentum correlation function

    International Nuclear Information System (INIS)

    Wei, Y B; Ma, Y G; Shen, W Q; Ma, G L; Wang, K; Cai, X Z; Zhong, C; Guo, W; Chen, J G; Fang, D Q; Tian, W D; Zhou, X F

    2004-01-01

    Hanbury Brown-Twiss (HBT) results of the neutron-proton correlation function have been systematically investigated for a series of nuclear reactions with light projectiles with the help of the isospin-dependent quantum molecular dynamics model. The relationship between the binding energy per nucleon of the projectiles and the strength of the neutron-proton HBT at small relative momentum has been obtained. Results show that neutron-proton HBT results are sensitive to the binding energy per nucleon

  11. Neo-classical impurity transport

    International Nuclear Information System (INIS)

    Stringer, T.E.

    The neo-classical theory for impurity transport in a toroidal plasma is outlined, and the results discussed. A general account is given of the impurity behaviour and its dependence on collisionality. The underlying physics is described with special attention to the role of the poloidal rotation

  12. Measuring and controlling method for organic impurities

    International Nuclear Information System (INIS)

    Aizawa, Motohiro; Igarashi, Hiroo

    1995-01-01

    The present invention concerns measurement and control for organic impurities contained in ultrapurified water for use in a nuclear power plant. A specimen containing organic impurities leached out of anionic exchange resins and cationic exchange resins is introduced to an organic material decomposing section to decompose organic impurities into organic carbon and other decomposed products. Sulfate ions, nitrate ions, nitrite ions and carbon dioxide are produced by the decomposition of the organic impurities. As a next step, carbon dioxide in the decomposed products is separated by deaerating with a nitrogen gas or an argon gas and then a TOC concentration is measured by a non-dispersion-type infrared spectrometer. Further, a specimen from which carbon dioxide was separated is introduced to a column filled with ion exchange resins and, after concentrating inorganic ion impurities, the inorganic ion impurities are identified by using a measuring theory of an ion chromatographic method of eluting and separating inorganic ion impurities and detecting them based on the change of electroconductivity depending on the kinds of the inorganic ion impurities. Organic impurities can be measured and controlled, to improve the reliability of water quality control. (N.H.)

  13. Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase.

    Science.gov (United States)

    Nascimento, Érica C M; Oliva, Mónica; Andrés, Juan

    2018-05-01

    In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.

  14. Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase

    Science.gov (United States)

    Nascimento, Érica C. M.; Oliva, Mónica; Andrés, Juan

    2018-05-01

    In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.

  15. Identification of DNA-binding protein target sequences by physical effective energy functions: free energy analysis of lambda repressor-DNA complexes.

    Directory of Open Access Journals (Sweden)

    Caselle Michele

    2007-09-01

    Full Text Available Abstract Background Specific binding of proteins to DNA is one of the most common ways gene expression is controlled. Although general rules for the DNA-protein recognition can be derived, the ambiguous and complex nature of this mechanism precludes a simple recognition code, therefore the prediction of DNA target sequences is not straightforward. DNA-protein interactions can be studied using computational methods which can complement the current experimental methods and offer some advantages. In the present work we use physical effective potentials to evaluate the DNA-protein binding affinities for the λ repressor-DNA complex for which structural and thermodynamic experimental data are available. Results The binding free energy of two molecules can be expressed as the sum of an intermolecular energy (evaluated using a molecular mechanics forcefield, a solvation free energy term and an entropic term. Different solvation models are used including distance dependent dielectric constants, solvent accessible surface tension models and the Generalized Born model. The effect of conformational sampling by Molecular Dynamics simulations on the computed binding energy is assessed; results show that this effect is in general negative and the reproducibility of the experimental values decreases with the increase of simulation time considered. The free energy of binding for non-specific complexes, estimated using the best energetic model, agrees with earlier theoretical suggestions. As a results of these analyses, we propose a protocol for the prediction of DNA-binding target sequences. The possibility of searching regulatory elements within the bacteriophage λ genome using this protocol is explored. Our analysis shows good prediction capabilities, even in absence of any thermodynamic data and information on the naturally recognized sequence. Conclusion This study supports the conclusion that physics-based methods can offer a completely complementary

  16. Dynamics of impurity modes and electron–phonon interaction in Heavy Fermion (HF) systems

    International Nuclear Information System (INIS)

    Shadangi, N.; Sahoo, J.; Mohanty, S.; Nayak, P.

    2014-01-01

    A theoretical explanation is provided to understand the effect of small concentration of impurities characterized by change in mass and nearest neighbor force constants on the phonon spectrum as well as on the electron–phonon interaction in some Heavy Fermion (HF) systems in the normal state within theoretical framework of the Periodic Anderson Model (PAM). Three different mechanisms of the electron–phonon interactions, namely, the usual interaction between the phonons with the electrons in the f-bands, electrons arising from that of hybridization term of PAM and the local electron–phonon coupling at the impurity sites are considered. Coherent Potential Approximation (CPA) is used to evaluate the configuration averaged self–energy and the total Green function. For simplicity of calculation the CPA self–energy is evaluated in Average t -matrix Approximation (ATA). The analytical analysis is carried out for finite T in the long wavelength limit. The influence of impurity mass parameter λ and other system parameters such as d, the position of f-level, the effective coupling strength g on the calculated re-normalized phonon frequency and the excitation spectrum through the spectral function is studied. The numerical analysis of the results does show the influence of impurities as evident from different plots in this paper.

  17. Dynamical impurity problems

    International Nuclear Information System (INIS)

    Emery, V.J.; Kivelson, S.A.

    1993-01-01

    In the past few years there has been a resurgence of interest in dynamical impurity problems, as a result of developments in the theory of correlated electron systems. The general dynamical impurity problem is a set of conduction electrons interacting with an impurity which has internal degrees of freedom. The simplest and earliest example, the Kondo problem, has attracted interest since the mid-sixties not only because of its physical importance but also as an example of a model displaying logarithmic divergences order by order in perturbation theory. It provided one of the earliest applications of the renormalization group method, which is designed to deal with just such a situation. As we shall see, the antiferromagnetic Kondo model is controlled by a strong-coupling fixed point, and the essence of the renormalization group solution is to carry out the global renormalization numerically starting from the original (weak-coupling) Hamiltonian. In these lectures, we shall describe an alternative route in which we identify an exactly solvable model which renormalizes to the same fixed point as the original dynamical impurity problem. This approach is akin to determining the critical behavior at a second order phase transition point by solving any model in a given universality class

  18. Dynamical impurity problems

    Energy Technology Data Exchange (ETDEWEB)

    Emery, V.J. [Brookhaven National Lab., Upton, NY (United States); Kivelson, S.A. [California Univ., Los Angeles, CA (United States). Dept. of Physics

    1993-12-31

    In the past few years there has been a resurgence of interest in dynamical impurity problems, as a result of developments in the theory of correlated electron systems. The general dynamical impurity problem is a set of conduction electrons interacting with an impurity which has internal degrees of freedom. The simplest and earliest example, the Kondo problem, has attracted interest since the mid-sixties not only because of its physical importance but also as an example of a model displaying logarithmic divergences order by order in perturbation theory. It provided one of the earliest applications of the renormalization group method, which is designed to deal with just such a situation. As we shall see, the antiferromagnetic Kondo model is controlled by a strong-coupling fixed point, and the essence of the renormalization group solution is to carry out the global renormalization numerically starting from the original (weak-coupling) Hamiltonian. In these lectures, we shall describe an alternative route in which we identify an exactly solvable model which renormalizes to the same fixed point as the original dynamical impurity problem. This approach is akin to determining the critical behavior at a second order phase transition point by solving any model in a given universality class.

  19. Converging ligand-binding free energies obtained with free-energy perturbations at the quantum mechanical level.

    Science.gov (United States)

    Olsson, Martin A; Söderhjelm, Pär; Ryde, Ulf

    2016-06-30

    In this article, the convergence of quantum mechanical (QM) free-energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa-acid deep-cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158-224 atoms). We use single-step exponential averaging (ssEA) and the non-Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi-empirical PM6-DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free-energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  20. Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level

    Science.gov (United States)

    Olsson, Martin A.; Söderhjelm, Pär

    2016-01-01

    In this article, the convergence of quantum mechanical (QM) free‐energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa‐acid deep‐cavity host, including the host, the ligand, and all water molecules within 4.5 Å of the ligand in the QM calculations (158–224 atoms). We use single‐step exponential averaging (ssEA) and the non‐Boltzmann Bennett acceptance ratio (NBB) methods to estimate QM/MM free energy with the semi‐empirical PM6‐DH2X method, both based on interaction energies. We show that ssEA with cumulant expansion gives a better convergence and uses half as many QM calculations as NBB, although the two methods give consistent results. With 720,000 QM calculations per transformation, QM/MM free‐energy estimates with a precision of 1 kJ/mol can be obtained for all eight relative energies with ssEA, showing that this approach can be used to calculate converged QM/MM binding free energies for realistic systems and large QM partitions. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. PMID:27117350

  1. Logarithmic corrections from ferromagnetic impurity ending bonds of open antiferromagnetic host chains

    International Nuclear Information System (INIS)

    Lou Jizhong; Qin Shaojin; Su Zhaobin; Dai Jianhui; Yu Lu

    2000-06-01

    We analyze the logarithmic corrections due to ferromagnetic impurity ending bonds of open spin 1/2 antiferromagnetic chains, using the density matrix renormalization group technique. A universal finite size scaling ∼ 1/L log L for impurity contributions in the quasi-degenerate ground state energy is demonstrated for a zigzag spin 1/2 chain at the critical next nearest neighbor coupling and the standard Heisenberg spin 1/2 chain, in the long chain limit. Using an exact solution for the latter case it is argued that one can extract the impurity contributions to the entropy and specific heat from the scaling analysis. It is also shown that a pure spin 3/2 open Heisenberg chain belongs to the same universality class. (author)

  2. Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

    International Nuclear Information System (INIS)

    Mercero, Jose M.; Mujika, Jon I.; Matxain, Jon M.; Lopez, Xabier; Ugalde, Jesus M.

    2003-01-01

    A sequential ligand addition to the aluminum (III) cation has been studied using the B3LYP functional and a combined all-electron/pseudopotentials basis set. The aluminum complexes are compared with analogous magnesium (II) complexes. Different thermodynamical data, such as incremental binding energies, enthalpies, entropies and free energies, are presented for these addition reactions. While the magnesium (II) cation can only accommodate three negatively charged ligands, aluminum (III) accommodates four even after including bulk solvent effects. The main differences between both cations complexing with the neutral ligands, is that aluminum (III) is not able to form complexes with methanol until the number of methanol ligands is equal to 3. Magnesium (II) prefers to bind methanol and formamide when the number of ligands is small, while aluminum prefers formamide. For the largest complexes both cations prefer to bind water

  3. Plasma response on impurity injection in W7-AS

    International Nuclear Information System (INIS)

    Hildebrandt, D.; Brakel, R.; Elsner, A.; Grigull, P.; Hacker, H.; Burhenn, R.; Fiedler, S.; Giannone, L.; Goerner, C.; Hartfuss, H.J.; Herre, G.; Herrmann, A.; Hofmann, J.V.; Kuehner, G.; Naujoks, D.; Sardei, F.; Weller, A.; Wolf, R.

    1997-01-01

    In order to study impurity transport and radiation behavior nitrogen has been injected into the scrape-off plasma of limiter-dominated discharges by gas puffing or into natural magnetic islands at the plasma edge of separatrix-dominated discharges by a reciprocating erosion probe. Strong radiative plasma edge cooling with a reduction of the power flux to the limiter could be obtained. The accompanied degradation of the energy confinement and the observed decrease of the central electron temperature can partly be explained by the reduction of the effective heating power. At high plasma densities and sufficiently strong impurity injection phenomena well known from tokamaks, like plasma shrinking, plasma detachment from the limiters and MARFE's were transiently observed. (orig.)

  4. Plasma response on impurity injection in W7-AS

    Energy Technology Data Exchange (ETDEWEB)

    Hildebrandt, D [Euratom Assoc., Berlin (Germany). Max-Planck-Inst. of Plasma Phys.; Brakel, R; Elsner, A; Grigull, P; Hacker, H; Burhenn, R; Fiedler, S; Giannone, L.; Goerner, C; Hartfuss, H J; Herre, G; Herrmann, A; Hofmann, J V; Kuehner, G; Naujoks, D; Sardei, F; Weller, A; Wolf, R

    1997-02-01

    In order to study impurity transport and radiation behavior nitrogen has been injected into the scrape-off plasma of limiter-dominated discharges by gas puffing or into natural magnetic islands at the plasma edge of separatrix-dominated discharges by a reciprocating erosion probe. Strong radiative plasma edge cooling with a reduction of the power flux to the limiter could be obtained. The accompanied degradation of the energy confinement and the observed decrease of the central electron temperature can partly be explained by the reduction of the effective heating power. At high plasma densities and sufficiently strong impurity injection phenomena well known from tokamaks, like plasma shrinking, plasma detachment from the limiters and MARFE`s were transiently observed. (orig.).

  5. Cooper-pair size and binding energy for unconventional superconducting systems

    Science.gov (United States)

    Dinóla Neto, F.; Neto, Minos A.; Salmon, Octavio D. Rodriguez

    2018-06-01

    The main proposal of this paper is to analyze the size of the Cooper pairs composed by unbalanced mass fermions from different electronic bands along the BCS-BEC crossover and study the binding energy of the pairs. We are considering an interaction between fermions with different masses leading to an inter-band pairing. In addiction to the attractive interaction we have an hybridization term to couple both bands, which in general acts unfavorable for the pairing between the electrons. We get first order phase transitions as the hybridization breaks the Cooper pairs for the s-wave symmetry of the gap amplitude. The results show the dependence of the Cooper-pair size as a function of the hybridization for T = 0 . We also propose the structure of the binding energy of the inter-band system as a function of the two-bands quasi-particle energies.

  6. Biexciton binding energy in ZnSe quantum wells and quantum wires

    DEFF Research Database (Denmark)

    Wagner, Hans-Peter; Langbein, Wolfgang; Hvam, Jørn Märcher

    2002-01-01

    The biexciton binding energy E-XX is investigated in ZnSe/ZnMgSe quantum wells and quantum wires as a function of the lateral confinement by transient four-wave mixing. In the quantum wells one observes for decreasing well width a significant increase in the relative binding energy, saturating...... for well widths less than 8 nm. In the quantum wires an increase of 30% is found in the smallest quantum wire structures compared to the corresponding quantum well value. A simple analytical model taking into account the quantum confinement in these low-dimensional systems is used to explain...

  7. Plasma Interactions with Mixed Materials and Impurity Transport

    Energy Technology Data Exchange (ETDEWEB)

    Rognlien, T. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Beiersdorfer, Peter [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Chernov, A. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Frolov, T. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Magee, E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Rudd, R. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Umansky, M. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-10-28

    The project brings together three discipline areas at LLNL to develop advanced capability to predict the impact of plasma/material interactions (PMI) on metallic surfaces in magnetic fusion energy (MFE) devices. These areas are (1) modeling transport of wall impurity ions through the edge plasma to the core plasma, (2) construction of a laser blow-off (LBO) system for injecting precise amounts of metallic atoms into a tokamak plasma, and (3) material science analysis of fundamental processes that modify metallic surfaces during plasma bombardment. The focus is on tungsten (W), which is being used for the ITER divertor and in designs of future MFE devices. In area (1), we have worked with the University of California, San Diego (UCSD) on applications of the UEDGE/DUSTT coupled codes to predict the influx of impurity ions from W dust through the edge plasma, including periodic edge-plasma oscillations, and revived a parallel version of UEDGE to speed up these simulations. In addition, the impurity transport model in the 2D UEDGE code has been implemented into the 3D BOUT++ turbulence/transport code to allow fundamental analysis of the impact of strong plasma turbulence on the impurity transport. In area (2), construction and testing of the LBO injection system has been completed. The original plan to install the LBO on the National Spherical Torus Experiment Upgrade (NSTX-U) at Princeton and its use to validate the impurity transport simulations is delayed owing to NSTX-U being offline for substantial magnetic coil repair period. In area (3), an analytic model has been developed to explain the growth of W tendrils (or fuzz) observed for helium-containing plasmas. Molecular dynamics calculations of W sputtering by W and deuterium (D) ions shows that a spatial blending of interatomic potentials is needed to describe the near-surface and deeper regions of the material.

  8. Plasma Interactions with Mixed Materials and Impurity Transport

    International Nuclear Information System (INIS)

    Rognlien, T. D.; Beiersdorfer, Peter; Chernov, A.; Frolov, T.; Magee, E.; Rudd, R.; Umansky, M.

    2016-01-01

    The project brings together three discipline areas at LLNL to develop advanced capability to predict the impact of plasma/material interactions (PMI) on metallic surfaces in magnetic fusion energy (MFE) devices. These areas are (1) modeling transport of wall impurity ions through the edge plasma to the core plasma, (2) construction of a laser blow-off (LBO) system for injecting precise amounts of metallic atoms into a tokamak plasma, and (3) material science analysis of fundamental processes that modify metallic surfaces during plasma bombardment. The focus is on tungsten (W), which is being used for the ITER divertor and in designs of future MFE devices. In area (1), we have worked with the University of California, San Diego (UCSD) on applications of the UEDGE/DUSTT coupled codes to predict the influx of impurity ions from W dust through the edge plasma, including periodic edge-plasma oscillations, and revived a parallel version of UEDGE to speed up these simulations. In addition, the impurity transport model in the 2D UEDGE code has been implemented into the 3D BOUT++ turbulence/transport code to allow fundamental analysis of the impact of strong plasma turbulence on the impurity transport. In area (2), construction and testing of the LBO injection system has been completed. The original plan to install the LBO on the National Spherical Torus Experiment Upgrade (NSTX-U) at Princeton and its use to validate the impurity transport simulations is delayed owing to NSTX-U being offline for substantial magnetic coil repair period. In area (3), an analytic model has been developed to explain the growth of W tendrils (or fuzz) observed for helium-containing plasmas. Molecular dynamics calculations of W sputtering by W and deuterium (D) ions shows that a spatial blending of interatomic potentials is needed to describe the near-surface and deeper regions of the material.

  9. X-ray fluorescence analysis of erbium oxide/oxalate for rare earth impurities

    International Nuclear Information System (INIS)

    Chandola, L.C.; Khanna, P.P.; Thomas, A.

    1981-01-01

    A method for the determination of Tb, Dy, Ho, Tm, Yb, Lu and Y oxides in Er 2 O 3 is described. 450 mg sample in the oxalate form is mixed with 150 mg boric acid binding material and pressed into a 1.25 inch diameter pellet over a supporting pellet of boric acid. The sample is then irradiated by X-rays from a tungsten tube and the fluorescent X-rays are dispersed by a LiF (200) crystal in a Philips PW 1220 semiautomatic X-ray fluorescence spectrometer. The intensities of characteristic X-rays of the impurity elements are measured by a flow proportional counter for all elements except yttrium for which the intensities are measured by a scintillation counter. The lowest determination limit is 0.005% for all impurities except for Yb for which it is 0.01%. Calculations for theoretical detection limit are given. (author)

  10. Power exhaust by impurity seeding in fusion reactors

    Energy Technology Data Exchange (ETDEWEB)

    Bernert, Matthias; Kallenbach, Arne; Dux, Ralph; Wischmeier, Marco [Max-Planck-Institut fuer Plasmaphysik, Garching (Germany); Reimold, Felix [Forschungszentrum Juelich GmbH, IEK, Juelich (Germany); Lipschultz, Bruce [University of York, York Plasma Institute, Heslington, York (United Kingdom); Collaboration: the ASDEX Upgrade team; the EUROfusion MST1 Team

    2016-07-01

    Power exhaust is one of the big challenges for future fusion reactors. The power load at the divertor targets, the primary plasma-wall interaction zone, would exceed material limits and, thus, must be reduced. Therefore, 90% of the exhaust power needs to be dissipated and the divertor is anticipated to be in the detached regime, where the interaction of the plasma with the wall is significantly reduced. Radiation is the dominant dissipation process and is increased by impurity seeding. The radiation distribution can be tailored by using different seed impurities (N for radiation outside, Ne and Ar for radiation at the edge of and Kr for radiation inside the confined region). The tailoring of the radiation profile is required in order to maximize the radiated power and at the same time minimize the impact on the energy confinement. Recent experiments with intense impurity seeding at the ASDEX Upgrade tokamak demonstrate operation at highest heat fluxes and detached divertor targets at radiated power fractions of up to 90%. In these scenarios the radiation originates predominantly from the confined region and leads to an unexpectedly small confinement reduction.

  11. Surface effects and impurity production in tokamak machines

    International Nuclear Information System (INIS)

    Staib, P.; Staudenmaier, G.

    1978-01-01

    Plasma-wall interactions are presently investigated in two ways: a) The a priori assumption of a mechanism responsible for impurity release. Relevant experimental data can be used in a model and calculations made in order to understand the observed impurity behaviour in plasma. b) The comprehensive investigation of samples exposed to a plasma. Recent investigations have confirmed the earlier assumption that the interactions occur only in the topmost atomic layers of the wall, and so emphasize the major role of surface physics on this field. These investigations have further shown that besides atomic processes, such a desorption or sputtering, other processes occur, extending on a microscopic rather than an atomic scale. These are for example evaporation, arcing, and mechanical stress. Both aspects are discussed as far as possible in a quantitative way. The contribution of most probable processes is estimated using data available on flux and energy of particles and yields of single processes. The conclusion is reached that no process can be disregarded. Several processes seem to contribute to the impurity release and are different at different phases of the discharge. An interdependence between these processes is likely. (Auth.)

  12. Identification and characterization of potential impurities of donepezil.

    Science.gov (United States)

    Krishna Reddy, K V S R; Moses Babu, J; Kumar, P Anil; Chandrashekar, E R R; Mathad, Vijayavitthal T; Eswaraiah, S; Reddy, M Satyanarayana; Vyas, K

    2004-09-03

    Five unknown impurities ranging from 0.05 to 0.2% in donepezil were detected by a simple isocratic reversed-phase high performance liquid chromatography (HPLC). These impurities were isolated from crude sample of donepezil using isocratic reversed-phase preparative high performance liquid chromatography. Based on the spectral data (IR, NMR and MS), the structures of these impurities were characterised as 5,6-dimethoxy-2-(4-pyridylmethyl)-1-indanone (impurity I), 4-(5,6-dimethoxy-2,3-dihydro-1H-2-indenylmethyl) piperidine (impurity II), 2-(1-benzyl-4-piperdylmethyl)-5,6-dimethoxy-1-indanol (impurity III) 1-benzyl-4(5,6-dimethoxy-2,3-dihydro-1H-2-indenylmethyl) piperidine (impurity IV) and 1,1-dibenzyl-4(5,6-dimethoxy-1-oxo-2,3-dihydro-2H-2-indenylmethyl)hexahydropyridinium bromide (impurity V). The synthesis of these impurities and their formation was discussed.

  13. Impurity photovoltaic effect in silicon solar cell doped with sulphur: A numerical simulation

    International Nuclear Information System (INIS)

    Azzouzi, Ghania; Chegaar, Mohamed

    2011-01-01

    The impurity photovoltaic effect (IPV) has mostly been studied in various semiconductors such as silicon, silicon carbide and GaAs in order to increase infrared absorption and hence cell efficiency. In this work, sulphur is used as the IPV effect impurity incorporated in silicon solar cells. For our simulation we use the numerical device simulator (SCAPS). We calculate the solar cell performances (short circuit current density J sc , open circuit voltage V oc , conversion efficiency η and quantum efficiency QE). We study the influence of light trapping and certain impurity parameters like impurity concentration and position in the gap on the solar cell performances. Simulation results for IPV effect on silicon doped with sulphur show an improvement of the short circuit current and the efficiency for sulphur energy levels located far from the middle of the band gap especially at E c -E t =0.18 eV.

  14. Characterization of impurities in biogas before and after upgrading to vehicle fuel

    Energy Technology Data Exchange (ETDEWEB)

    Arrhenius, Karine; Johansson, Ulrika [SP Technical Research Institute of Sweden, Boraas (Sweden)

    2012-01-15

    Biogases produced by digesting organic wastes, residual sludge from waste water treatment, energy crops,byproducts from industry or in landfills contain impurities which can be harmful for components that will be in contact with the biogas during its utilization. In this project, the impurities present in biogases have been mapped out depending upon which feedstock is digested. P-cymene och D-limonene, two terpenes, have been found to be characteristics for biogases produced from the digestion of waste including household wastes while an 'oil' fraction containing alkanes with 9 to 13 carbon atoms is characteristic for biogases produced at waste water treatment plants. Ketones and sulfur compounds are found in biogases produced from the digestion of food industry wastes or energy crops. It was not possible to characterize impurities in biogases produced in farm plants digesting manure because not enough samples were analyzed from these plants. In order to understand the relation between the feedstock and the impurities present in the biogas, an extensive study on feedstock characterization must be conducted. One question to be answered is if these impurities only originate from the volatilization from the feedstock and in this case, why only these specific compounds are found at significant concentrations. In this study we have also studied how effective purification/upgrading techniques are to remove impurities that have been identified in biogases. En general comment is that the upgraded gas still contains a part of the characteristic impurities which have been identified for each feedstock at different levels of concentration depending on which technique has been used. The results show that activated carbon filters are more or less effective. Some of them can remove more than 90 % of the impurities while others remove less that 10 %. Results show also that the amine scrubber have very moderate effects on the impurities composition. In that case, the

  15. Evaluation of binding energies by using quantum mechanical methods

    International Nuclear Information System (INIS)

    Postolache, Cristian; Matei, Lidia; Postolache, Carmen

    2002-01-01

    Evaluation of binding energies (BE) in molecular structure is needed for modelling chemical and radiochemical processes by quantum-chemical methods. An important field of application is evaluation of radiolysis and autoradiolysis stability of organic and inorganic compounds as well as macromolecular structures. The current methods of calculation do not allow direct determination of BE but only of total binding energies (TBE) and enthalpies. BEs were evaluated indirectly by determining the homolytic dissociation energies. The molecular structures were built and geometrically optimized by the molecular mechanics methods MM+ and AMBER. The energy minimizations were refined by semi-empirical methods. Depending on the chosen molecular structure, the CNDO, INDO, PM3 and AM1 methods were used. To reach a high confidence level the minimizations were done for gradients lower than 10 -3 RMS. The energy values obtained by the difference of the fragment TBLs, of the transition states and initial molecular structures, respectively, were associated to the hemolytic fragmentation energy and BE, respectively. In order to evaluate the method's accuracy and to establish the application fields of the evaluation methods, the obtained values of BEs were compared with the experimental data taken from literature. To this goal there were built, geometrically optimized by semi-empirical methods and evaluated the BEs for 74 organic and inorganic compounds (alkanes, alkene, alkynes, halogenated derivatives, alcohols, aldehydes, ketones, carboxylic acids, nitrogen and sulfur compounds, water, hydrogen peroxide, ammonia, hydrazine, etc. (authors)

  16. SAAMBE: Webserver to Predict the Charge of Binding Free Energy Caused by Amino Acids Mutations.

    Science.gov (United States)

    Petukh, Marharyta; Dai, Luogeng; Alexov, Emil

    2016-04-12

    Predicting the effect of amino acid substitutions on protein-protein affinity (typically evaluated via the change of protein binding free energy) is important for both understanding the disease-causing mechanism of missense mutations and guiding protein engineering. In addition, researchers are also interested in understanding which energy components are mostly affected by the mutation and how the mutation affects the overall structure of the corresponding protein. Here we report a webserver, the Single Amino Acid Mutation based change in Binding free Energy (SAAMBE) webserver, which addresses the demand for tools for predicting the change of protein binding free energy. SAAMBE is an easy to use webserver, which only requires that a coordinate file be inputted and the user is provided with various, but easy to navigate, options. The user specifies the mutation position, wild type residue and type of mutation to be made. The server predicts the binding free energy change, the changes of the corresponding energy components and provides the energy minimized 3D structure of the wild type and mutant proteins for download. The SAAMBE protocol performance was tested by benchmarking the predictions against over 1300 experimentally determined changes of binding free energy and a Pearson correlation coefficient of 0.62 was obtained. How the predictions can be used for discriminating disease-causing from harmless mutations is discussed. The webserver can be accessed via http://compbio.clemson.edu/saambe_webserver/.

  17. Free energy profiles of cocaine esterase-cocaine binding process by molecular dynamics and potential of mean force simulations.

    Science.gov (United States)

    Zhang, Yuxin; Huang, Xiaoqin; Han, Keli; Zheng, Fang; Zhan, Chang-Guo

    2016-11-25

    The combined molecular dynamics (MD) and potential of mean force (PMF) simulations have been performed to determine the free energy profile of the CocE)-(+)-cocaine binding process in comparison with that of the corresponding CocE-(-)-cocaine binding process. According to the MD simulations, the equilibrium CocE-(+)-cocaine binding mode is similar to the CocE-(-)-cocaine binding mode. However, based on the simulated free energy profiles, a significant free energy barrier (∼5 kcal/mol) exists in the CocE-(+)-cocaine binding process whereas no obvious free energy barrier exists in the CocE-(-)-cocaine binding process, although the free energy barrier of ∼5 kcal/mol is not high enough to really slow down the CocE-(+)-cocaine binding process. In addition, the obtained free energy profiles also demonstrate that (+)-cocaine and (-)-cocaine have very close binding free energies with CocE, with a negligible difference (∼0.2 kcal/mol), which is qualitatively consistent with the nearly same experimental K M values of the CocE enzyme for (+)-cocaine and (-)-cocaine. The consistency between the computational results and available experimental data suggests that the mechanistic insights obtained from this study are reasonable. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

  18. Spin-relaxation time in the impurity band of wurtzite semiconductors

    Science.gov (United States)

    Tamborenea, Pablo I.; Wellens, Thomas; Weinmann, Dietmar; Jalabert, Rodolfo A.

    2017-09-01

    The spin-relaxation time for electrons in the impurity band of semiconductors with wurtzite crystal structure is determined. The effective Dresselhaus spin-orbit interaction Hamiltonian is taken as the source of the spin relaxation at low temperature and for doping densities corresponding to the metallic side of the metal-insulator transition. The spin-flip hopping matrix elements between impurity states are calculated and used to set up a tight-binding Hamiltonian that incorporates the symmetries of wurtzite semiconductors. The spin-relaxation time is obtained from a semiclassical model of spin diffusion, as well as from a microscopic self-consistent diagrammatic theory of spin and charge diffusion in doped semiconductors. Estimates are provided for particularly important materials. The theoretical spin-relaxation times compare favorably with the corresponding low-temperature measurements in GaN and ZnO. For InN and AlN we predict that tuning of the spin-orbit coupling constant induced by an external potential leads to a potentially dramatic increase of the spin-relaxation time related to the mechanism under study.

  19. Effect of binding in cyclic phosphorylation-dephosphorylation process and in energy transformation.

    Science.gov (United States)

    Sarkar, A; Beard, D A; Franza, B R

    2006-07-01

    The effects of binding on the phosphorylation-dephosphorylation cycle (PDPC) - one of the key components of the signal transduction processes - is analyzed based on a mathematical model. The model shows that binding of proteins, forming a complex, diminishes the ultrasensitivity of the PDPC to the differences in activity between kinase and phosphatase in the cycle. It is also found that signal amplification depends upon the strength of the binding affinity of the protein (phosphorylated or dephosphorylated) to other proteins . It is also observed that the amplification of signal is not only dependent on phosphorylation potential but also on binding properties and resulting adjustments in binding energies.

  20. Photoelectron spectroscopy on the charge reorganization energy and small polaron binding energy of molecular film

    Energy Technology Data Exchange (ETDEWEB)

    Kera, Satoshi, E-mail: kera@ims.ac.jp [Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan); Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan); Ueno, Nobuo [Department of Nanomaterial Science, Graduate School of Advanced Integration Science, Chiba University, Inage-ku, Chiba 263-8522 (Japan)

    2015-10-01

    Understanding of electron-phonon coupling as well as intermolecular interaction is required to discuss the mobility of charge carrier in functional molecular solids. This article summarizes recent progress in direct measurements of valence hole-vibration coupling in ultrathin films of organic semiconductors by using ultraviolet photoelectron spectroscopy (UPS). The experimental study of hole-vibration coupling of the highest occupied molecular orbital (HOMO) state in ordered monolayer film by UPS is essential to comprehend hole-hopping transport and small-polaron related transport in organic semiconductors. Only careful measurements can attain the high-resolution spectra and provide key parameters in hole-transport dynamics, namely the charge reorganization energy and small polaron binding energy. Analyses methods of the UPS HOMO fine feature and resulting charge reorganization energy and small polaron binding energy are described for pentacene and perfluoropentacene films. Difference between thin-film and gas-phase results is discussed by using newly measured high-quality gas-phase spectra of pentacene. Methodology for achieving high-resolution UPS measurements for molecular films is also described.

  1. Vacuum energy referred Ti3+/4+ donor/acceptor states in insulating and semiconducting inorganic compounds

    International Nuclear Information System (INIS)

    Rogers, E.G.; Dorenbos, P.

    2014-01-01

    Optical spectroscopy data has been collected on the energy needed for electron transfer from the valence band to Ti 4+ in about 40 different insulating and II–VI and III–V semiconducting compounds. It provides a measure for the location of the Ti 3+ 3d 1 ground state level above the valence band. This is combined with the vacuum referred binding energy (VRBE) of valence band electrons as obtained with the chemical shift model based on lanthanide impurity spectroscopy. It provides the VRBE of an electron in the Ti 3+ ground state level. This work will first show that the energy of electron transfer to Ti 4+ is about the same as that to Eu 3+ irrespective of the type of compound. Next it will be shown that the VRBE of the Ti 3+ 3d 1 ground state is always near −4 eV. An approximately ±1 eV spread around that value is attributed to the crystal field splitting of the Ti 3+ 3d-levels. - Highlights: • Data on the energy of charge transfer (CT) to Ti 4+ in 38 compounds was collected. • A correlation between the Ti 4+ and Eu 3+ CT energies has been established. • The chemical shift model has been applied to Ti impurity states. • The Ti 3+ ground state binding energy is always around −4±1 eV

  2. An S=1/2 impurity spin in the antiferromagnetic S=1 bond-alternating chain

    Energy Technology Data Exchange (ETDEWEB)

    Ogawa, Nobuyuki [Gifu National College of Technology, Dept. of Fundamental Science, Gifu (Japan); Hikihara, Toshiya [National Inst. for Materials Science, Computational Material Research Group, Tsukuba, Ibaraki (Japan); Kaburagi, Makoto [Kobe Univ., Faculty of Cross-Cultural Studies, Kobe, Hyogo (Japan); Tonegawa, Takashi [Fukui Univ. of Technology, Dept. of Mechanical Engineering, Fukui (Japan)

    2002-06-01

    We explore low-lying excited states as well as the ground state of the antiferromagnetic S=1 bond-alternating chain with an S=1/2 impurity spin. For the case where the ground-state phase of the host system is the Haldane phase, we review a numerical analysis of the electron-spin-resonance experimental results on the NENP: Cu{sup 2+} system. For the case where the ground-state phase of the host system is the dimer phase, on the other hand, we calculate, using the exact-diagonalization method, the dependences of the energy differences between the ground and low-lying excited states upon both the impurity-host exchange constant and the single-ion-type anisotropy constant, and also calculate, using the density-matrix renormalization-group method, the external-magnetic-field dependence of the impurity-spin magnetization in the ground state. In these calculations, we keep the NTENP: Cu{sup 2+} system in mind to choose the value of the bond-alternation parameter. We find that a few low-lying excited states which are expected from the valence-bond-solid picture appear as the impurity states in the energy gap between the singlet ground and triplet first-excited states (the dimer gap). Furthermore, for certain values of the above constants, we find that the impurity-spin magnetization shows a clear jump at a magnetic field which is in the dimer-gap region or in the magnetization-plateau region of the host system, and also that the impurity-spin magnetization has a magnetic-field region where it decreases as a function of the magnetic field. (author)

  3. Tuning magnetocrystalline anisotropy of α″-Fe{sub 16}N{sub 2} by interstitial impurity doping: A first principles study

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Imran; Hong, Jisang, E-mail: hongj@pknu.ac.kr

    2017-07-01

    Highlights: • The electronic structure and magnetic properties of 2s and 2p elements doped α″-Fe{sub 16}N{sub 2} were investigated. • The impurity doping induced local lattice distortions near the impurity site. • The local lattice distortion mainly contributed to enhance the magnetocrystalline anisotropy. • Almost 16% enhancement was achieved in coercive field due to enhancement of the magnetic anisotropy. • The maximum energy product was also enhanced due to impurity doping. - Abstract: The electronic structure and the magnetocrystalline anisotropy of impurity (Li, Be, B, C, and N) doped α″-Fe{sub 16}N{sub 2} were studied by using full potential linearized augmented plane wave method (FLAPW). From the formation energy calculations, it was evident that the 2s and 2p elements except Li could be easily doped into pure α″-Fe{sub 16}N{sub 2}. The impurity doping induced local lattice distortions near the impurity site and the magnetic moment near the impurity atom was substantially suppressed. However, the volume of the cell and the total magnetic moment of the doped systems were weakly suppressed compared to the pure α″-Fe{sub 16}N{sub 2}. Despite this relatively weak suppression in magnetization, the local distortion contributed to enhancing the magnetocrystalline anisotropy. Due to this enhancement in the anisotropy, the coercive field was also enhanced about 12–16% compared with that in pure structure. Along with the enlarged coercive field, the energy product was also increased. These results may suggest that impurity doped α″-Fe{sub 16}N{sub 2} can be used as potential rare earth free permanent magnet.

  4. On impurities transport in a tokamak

    International Nuclear Information System (INIS)

    Rozhanskij, V.A.

    1980-01-01

    Transport of impurity ions is analitically analized in the case when main plasma is in plateau or banana regimes but impurity ions - in the Pfirsch-Schlutter mode. It is shown that in the large region of parameters the impUrity transport represents a drift in a p oloidal electric field, averaged from magnetic surface with provision for disturbance of concentration on it. Therefore, transport velocity does not depend on Z value and impurity type, as well as collision frequency both in the plateau and banana regimes. A value of flows is determined by the value of poloidal rotation velocity. At the rotation velocity corresponding to the electric field directed from the centre to periphery impurities are thrown out of a discharge, in the reverse case the flow is directed inside. Refusal from the assumption that Zsub(eff) > approximately 2, does not considerably change the results of work. The approach developed in the process of work can be applied to the case when impurity ions are in the plateau or banana modes

  5. Mechanisms of impurity diffusion in rutile

    International Nuclear Information System (INIS)

    Peterson, N.L.; Sasaki, J.

    1984-01-01

    Tracer diffusion of 46 Sc, 51 Cr, 54 Mn, 59 Fe, 60 Co, 63 Ni, and 95 Zr, was measured as functions of crystal orientation, temperature, and oxygen partial pressure in rutile single crystals using the radioactive tracer sectioning technique. Compared to cation self-diffusion, divalent impurities (e.g., Co and Ni) diffuse extremely rapidly in TiO 2 and exhibit a large anisotropy in the diffusion behavior; divalent-impurity diffusion parallel to the c-axis is much larger than it is perpendicular to the c-axis. The diffusion of trivalent impurity ions (Sc and Cr) and tetravalent impurity ions (Zr) is similar to cation self-diffusion, as a function of temperature and of oxygen partial pressure. The divalent impurity ions Co and Ni apparently diffuse as interstitial ions along open channels parallel to the c-axis. The results suggest that Sc, Cr, and Zr ions diffuse by an interstitialcy mechanism involving the simultaneous and cooperative migration of tetravalent interstitial titanium ions and the tracer-impurity ions. Iron ions diffused both as divalent and as trivalent ions. 8 figures

  6. Impurity production and transport at limiters

    International Nuclear Information System (INIS)

    Matthews, G.F.

    1989-01-01

    This paper concentrates on the description and evaluation of experiments on the DITE tokamak. These are designed to characterise the processes involved in the production and transport of neutral and ionised impurities near carbon limiters. The need for good diagnostics in the scrape-off layer is highlighted. Langmuir probes are used to provide input data for models of impurity production at limiters. Observations of the radial profiles of carbon and oxygen impurities are compared with the code predictions. Changeover experiments involving hydrogen and helium plasmas are used as a means for investigating the role of the atomic physics and chemistry. The impurity control limiter (ICL) experiment is described which shows how geometry plays an important role in determining the spatial distributions of the neutral and ionised carbon. New diagnostics are required to study the flux and charge state distribution of impurities in the boundary. Preliminary results from an in-situ plasma ion mass-spectrometer are presented. The role of oxygen and the importance of evaluating the wall sources of impurity are emphasised. (orig.)

  7. Investigations of impurity control in JET using fuelling, and interpretation of experiments using the LIM impurity code

    International Nuclear Information System (INIS)

    Gondhalekar, A.; Stangeby, P.C.; Elder, J.D.

    1994-01-01

    Inhibition of contamination of the plasma core in JET by edge impurities during high power heating of deuterium plasmas in limiter configuration using fuelling is demonstrated. By injecting deuterium gas during heating, in the presence of a much larger recycling deuterium flux, a reduction of more than a factor of 2 was effected in n z (0)/Φ z , the ratio of central impurity density to impurity influx at the plasma edge. The reduction in n z (0) was obtained without much effect on peak electron temperature and density. Reduction of plasma contamination by gas fuelling was observed also when hot spots formed on the limiter, a condition that without simultaneous gas fuelling culminated in runaway plasma contamination. Detailed analysis of the experiments is undertaken with the purpose of identifying the processes by which plasma contamination was inhibited, employing standard limiter plasma contamination modelling. Processes which might produce the observed impurity inhibiting effects of gas injection include: (a) reduction in impurity production at the limiter; (b) increase in impurity screening in the scrape-off layer; (c) increase in radial impurity transport at the plasma edge; (d) increase in average deuteron flow velocity to the limiter along the scrape-off layer. These are examined in detail using the Monte Carlo limiter impurity transport code LIM. Bearing in mind that uncertainties exist both in the choice of appropriate modelling assumptions to be used and in the measurement of required edge plasma parameters, changes in n z (0)/Φ z by a factor of 2 are at the limit of the present modelling capability. However, comparison between LIM code simulations and measurements of plasma impurity content indicate that the standard limiter plasma contamination model may not be adequate and that other processes need to be added in order to be able to describe the experiments in JET. (author). 24 refs, 2 figs, 8 tabs

  8. Void growth suppression by dislocation impurity atmospheres

    International Nuclear Information System (INIS)

    Weertman, J.; Green, W.V.

    1976-01-01

    A detailed calculation is given of the effect of an impurity atmosphere on void growth under irradiation damage conditions. Norris has proposed that such an atmosphere can suppress void growth. The hydrostatic stress field of a dislocation that is surrounded by an impurity atmosphere was found and used to calculate the change in the effective radius of a dislocation line as a sink for interstitials and vacancies. The calculation of the impurity concentration in a Cottrell cloud takes into account the change in hydrostatic pressure produced by the presence of the cloud itself. It is found that void growth is eliminated whenever dislocations are surrounded by a condensed atmosphere of either oversized substitutional impurity atoms or interstitial impurity atoms. A condensed atmosphere will form whenever the average impurity concentration is larger than a critical concentration

  9. Moessbauer Studies of Implanted Impurities in Solids

    CERN Multimedia

    2002-01-01

    Moessbauer studies were performed on implanted radioactive impurities in semiconductors and metals. Radioactive isotopes (from the ISOLDE facility) decaying to a Moessbauer isotope were utilized to investigate electronic and vibrational properties of impurities and impurity-defect structures. This information is inferred from the measured impurity hyperfine interactions and Debye-Waller factor. In semiconductors isoelectronic, shallow and deep level impurities have been implanted. Complex impurity defects have been produced by the implantation process (correlated damage) or by recoil effects from the nuclear decay in both semiconductors and metals. Annealing mechanisms of the defects have been studied. \\\\ \\\\ In silicon amorphised implanted layers have been recrystallized epitaxially by rapid-thermal-annealing techniques yielding highly supersaturated, electrically-active donor concentrations. Their dissolution and migration mechanisms have been investigated in detail. The electronic configuration of Sb donors...

  10. Use of nonlocal helium microplasma for gas impurities detection by the collisional electron spectroscopy method

    Energy Technology Data Exchange (ETDEWEB)

    Kudryavtsev, Anatoly A., E-mail: akud@ak2138.spb.edu [St. Petersburg State University, 7-9 Universitetskaya nab., 199034 St. Petersburg (Russian Federation); Stefanova, Margarita S.; Pramatarov, Petko M. [Institute of Solid State Physics, Bulgarian Academy of Sciences, 72 Tzarigradsko Chaussee blvd., 1784 Sofia (Bulgaria)

    2015-10-15

    The collisional electron spectroscopy (CES) method, which lays the ground for a new field for analytical detection of gas impurities at high pressures, has been verified. The CES method enables the identification of gas impurities in the collisional mode of electron movement, where the advantages of nonlocal formation of the electron energy distribution function (EEDF) are fulfilled. Important features of dc negative glow microplasma and probe method for plasma diagnostics are applied. A new microplasma gas analyzer design is proposed. Admixtures of 0.2% Ar, 0.6% Kr, 0.1% N{sub 2}, and 0.05% CO{sub 2} are used as examples of atomic and molecular impurities to prove the possibility for detecting and identifying their presence in high pressure He plasma (50–250 Torr). The identification of the particles under analysis is made from the measurements of the high energy part of the EEDF, where maxima appear, resulting from the characteristic electrons released in Penning reactions of He metastable atoms with impurity particles. Considerable progress in the development of a novel miniature gas analyzer for chemical sensing in gas phase environments has been made.

  11. Calculation technique of free and impurity ion electronic structures

    International Nuclear Information System (INIS)

    Kulagin, N.A.; Sviridov, D.T.

    1986-01-01

    The monograph deals with calculation technique of free and impurity ion spectra with completed nl N -shell. The principles of the theory of irreducible tensor operators, genealogical coefficients, calculation technique of angular and radial parts of matrix elements operators are stated. The correlation accounting methods in free ions are considered in detail. The principles of the theory of crystal field and ligand field, the method of self-consistent field for impurity ions are reported. The technique efficiency based on example of lanthanum and actinium group ions is shown. Experimental data by nf N -ion spectra are given. The tables of angular coefficients, energy values of X-ray lines of rare earth ions and genealogical coefficients are given in the appendix

  12. Evaluation of determinative methods for sodium impurities

    International Nuclear Information System (INIS)

    Molinari, Marcelo; Guido, Osvaldo; Botbol, Jose; Ares, Osvaldo

    1988-01-01

    Sodium, universally accepted as heat transfer fluid in fast breeder reactors, requires a special technology for every operation involved in any applicable methodology, due to its well known chemical reactivity. The purpose of this work is: a) to study the sources and effects of chemical species which, as traces, accompany sodium used in the nuclear field; b) to classify, taking into account, the present requirements and resources of the National Atomic Energy Commission (CNEA), the procedures found in the literature for determination of the most important impurities which exist in experimental liquid sodium systems and c) to describe the principles of the methods and to evaluate them in order to make a selection. It was concluded the convenience to develop, as a first stage, laboratory procedures to determine carbon, oxygen, hydrogen and non-volatile impurities, which besides serving present needs, will be referential for direct methods with undeferred response. The latter are needed in liquid sodium experimental loops and require, primarily, more complex and extended development. Additionally, a description is made of experimental work performed up-to-now in this laboratory, consisting of a transfer device for sodium sampling and a sodium distillation device, adapted from a previous design, with associated vacuum and inert gas systems. It is intended as a separative technique for indirect determination of oxygen and non-volatile impurities. (Author) [es

  13. Impurity radiation from a beam-plasma neutron source

    International Nuclear Information System (INIS)

    Molvik, A.W.

    1995-01-01

    Impurity radiation, in a worst case evaluation for a beam-plasma neutron source (BPNS), does not limit performance. Impurities originate from four sources: (a) sputtering from walls by charge exchange or alpha particle bombardment, (b) sputtering from limiters, (c) plasma desorption of gas from walls and (d) injection with neutral beams. Sources (c) and (d) are negligible; adsorbed gas on the walls of the confinement chamber and the neutral beam sources is removed by the steady state discharge. Source (b) is negligible for impinging ion energies below the sputtering threshold (T i ≤ 0.025 keV on tungsten) and for power densities to the limiter within the capabilities of water cooling (30-40 MW/m 2 ); both conditions can be satisfied in the BPNS. Source (a) radiates 0.025 MW/m 2 to the neutron irradiation samples, compared with 5 to 10 MW/m 2 of neutrons; and radiates a total of 0.08 MW from the plasma column, compared with 60 MW of injected power. The particle bombardment that yields source (a) deposits an average of 2.7 MW/m 2 on the samples, within the capabilities of helium gas cooling (10 MW/m 2 ). An additional worst case for source (d) is evaluated for present day 2 to 5 s pulsed neutral beams with 0.1% impurity density and is benchmarked against 2XIIB. The total radiation would increase a factor of 1.5 to ≤ 0.12 MW, supporting the conclusion that impurities will not have a significant impact on a BPN. (author). 61 refs, 7 figs, 2 tabs

  14. Effect of Iron Impurity on the Phase Composition, Structure and Properties of Magnesium Alloys Containing Manganese and Aluminum

    Science.gov (United States)

    Volkova, E. F.

    2017-07-01

    Results of a study of the interaction between iron impurity and manganese and aluminum alloying elements during formation of phase composition in alloys of the Mg - Mn, Mg - Al, Mg - Al - Mn, and Mg - Al - Zn - Mn systems are presented. It is proved that this interaction results in introduction of Fe into the intermetallic phase. The phase compositions of model magnesium alloys and commercial alloys MA2-1 and MA5 are studied. It is shown that both manganese and aluminum may bind the iron impurity into phases. Composite Fe-containing intermetallic phases of different compositions influence differently the corrosion resistance of magnesium alloys.

  15. Simultaneous effects of hydrostatic stress and an electric field on donors in a GaAs-(Ga, Al)As quantum well

    International Nuclear Information System (INIS)

    Morales, A.L.; Montes, A.; Lopez, S.Y.; Duque, C.A.

    2002-01-01

    Theoretical calculations on the influence of both an external electric field and hydrostatic stress on the binding energy and impurity polarizability of shallow-donor impurities in an isolated GaAs-(Ga, Al)As quantum well are presented. A variational procedure within the effective-mass approximation is considered. The pressure-related Γ-X crossover is taken into account. As a general feature, we observe that the binding energy increases as the length of the well decreases. For the low-pressure regime we observe a linearly binding energy behaviour. For the high-pressure regime the simultaneous effects of the barrier height and the applied electric field bend the binding energy curves towards smaller values. For low hydrostatic pressures the impurity polarization remains constant in all cases with an increasing value as the field increases. This constant behaviour shows that the small variations in well width, effective mass, and dielectric constant with pressure do not appreciably affect polarizability. For high hydrostatic pressure, we see a non-linear increase in polarizability, mainly due to the decrease of barrier height as a result of the external pressure, which allows further deformation of the impurity. (author)

  16. Cobalt and magnesium impurity diffusion in Ni1-δO single crystals

    International Nuclear Information System (INIS)

    Boussetta, H.; Tabet, N.; Monty, C.

    1992-01-01

    Co and Mg diffusion coefficients have been measured in NiO as a function of temperature at constant oxygen partial pressures p O2 =0.21 atm and 10 -4 atm and as a function of psub(O 2 ) at T=1 245degC. The results are well represented by the relations: D Mg (cm 2 s -1 )≅1.45x10 -2 p O2 (atm) 0.172 exp[-2.58 (eV)/kt]; D Co (cm 2 s -1 )≅5.15x10 -2 p O2 (atm) 0.175 exp[-2.54 (eV)/kT]. Analyzing these results by comparison to nickel self-diffusion and to data on vacancy/impurity binding enthalpies, on correlation factors and on migration enthalpies, leads to a detailed analysis of the impurity/vancancy interactions. It shows that cobalt and magnesium interact rather tightly with V Ni '' during the exchange jumps and practically no when they are in stable positions. (orig.)

  17. Formation Mechanism and Binding Energy for Body-Centred Regular Icosahedral Structure of Li13 Cluster

    International Nuclear Information System (INIS)

    Liu Weina; Li Ping; Gou Qingquan; Zhao Yanping

    2008-01-01

    The formation mechanism for the body-centred regular icosahedral structure of Li 13 cluster is proposed. The curve of the total energy versus the separation R between the nucleus at the centre and nuclei at the apexes for this structure of Li 13 has been calculated by using the method of Gou's modified arrangement channel quantum mechanics (MACQM). The result shows that the curve has a minimal energy of -96.951 39 a.u. at R = 5.46a 0 . When R approaches to infinity, the total energy of thirteen lithium atoms has the value of -96.564 38 a.u. So the binding energy of Li 13 with respect to thirteen lithium atoms is 0.387 01 a.u. Therefore the binding energy per atom for Li 13 is 0.029 77 a.u. or 0.810 eV, which is greater than the binding energy per atom of 0.453 eV for Li 2 , 0.494 eV for Li 3 , 0.7878 eV for Li 4 , 0.632 eV for Li 5 , and 0.674 eV for Li 7 calculated by us previously. This means that the Li 13 cluster may be formed stably in a body-centred regular icosahedral structure with a greater binding energy

  18. Impurities in silicon and their impact on solar cell performance

    NARCIS (Netherlands)

    Coletti, Gianluca

    2011-01-01

    Photovoltaic conversion of solar energy is a rapidly growing technology. More than 80% of global solar cell production is currently based on silicon. The aim of this thesis is to understand the complex relation between impurity content of silicon starting material (“feedstock”) and the resulting

  19. Low-Z impurities in PLT

    International Nuclear Information System (INIS)

    Hinnov, E.; Suckewer, S.; Bol, K.; Hawryluk, R.; Hosea, J.; Meservey, E.

    1977-11-01

    Low-Z impurities concentrations (oxygen and carbon) have been measured in different discharges in PLT. The contribution to Z/sub eff/, influx rates and radiation losses by oxygen and carbon were obtained. An inverse correlation was found between the low-Z impurity density (and also the edge ion temperature) and the high-Z impurity (tungsten) density. A one-dimensional computer transport model has been used to calculate the spatial profiles of different oxygen and carbon ionization states. This model predicts that fully stripped oxygen and carbon ions should exist near the plasma periphery

  20. Anomalous resonance of the symmetric single-impurity Anderson model in the presence of pairing fluctuations

    International Nuclear Information System (INIS)

    Guang-Ming Zhang; Lu Yu

    1998-10-01

    We consider the symmetric single-impurity Anderson model in the presence of pairing fluctuations. In the isotropic limit, the degrees of freedom of the local impurity are separated into hybridizing and non-hybridizing modes. The self-energy for the hybridizing modes can be obtained exactly, leading to two subbands centered at ±U/2. For the non-hybridizing modes, the second order perturbation yields a singular resonance of the marginal Fermi liquid form. By multiplicative renormalization, the self-energy is derived exactly, showing the resonance is pinned at the Fermi level, while its strength is weakened by renormalization. (author)

  1. TEM study of impurity segregations in beryllium pebbles

    Energy Technology Data Exchange (ETDEWEB)

    Klimenkov, M., E-mail: michael.klimenkov@kit.edu [Institute for Applied Materials – Applied Materials Physics, Karlsruhe Institute of Technology, Hermann-von-Helmholz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Chakin, V.; Moeslang, A. [Institute for Applied Materials – Applied Materials Physics, Karlsruhe Institute of Technology, Hermann-von-Helmholz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany); Rolli, R. [Institute for Applied Materials – Materials and Biomechanics, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen (Germany)

    2014-12-15

    Beryllium is planned to be used as a neutron multiplier in the Helium-cooled Pebble Bed European concept of a breeding blanket of demonstration power reactor DEMO. In order to evaluate the irradiation performance, individual pebbles and constrained pebble beds were neutron-irradiated at temperatures typical of fusion blankets. Beryllium pebbles 1 mm in diameter produced by the rotating electrode method were subjected to a TEM study before and after irradiation at High Flux Reactor, Petten, Netherlands at 861 K. The grain size varied in a wide range from sub-micron size up to several tens of micrometers, which indicated formation bimodal grain size distribution. Based on the application of combined electron energy loss spectroscopy and energy dispersive X-ray spectroscopy methods, we suggest that impurity precipitates play an important role in controlling the mechanical properties of beryllium. The impurity elements were present in beryllium at a sub-percent concentration form beryllide particles of a complex (Fe/Al/Mn/Cr)B composition. These particles are often ordered along dislocations lines, forming several micron-long chains. It can be suggested that fracture surfaces often extended along these chains in irradiated material.

  2. Electronic structure of light impurities in α-Fe and V

    International Nuclear Information System (INIS)

    Gong Xingao; Zeng Zhi; Zheng Wingqi

    1987-07-01

    The electronic structure of α-Fe and V with hydrogen and carbon as impurities is calculated using the embedded cluster models in the framework of self-consistent local density theory. The results obtained reveal that the charge transfer between the H atom and the host atom is small, but the magnetic moments of neighbouring Fe atoms are reduced. The total energy implies that hydrogen in α-Fe is more easily found to occupy the octahedral interstitial site. On the other hand, there is a charge transfer between the C atom and the host atoms. The distance between the carbon and the nearest neighbour iron atoms is 23% elongated. The interaction between the hydrogen and the carbon impurities was studied using a set of clusters of Fe 10 CH in which the atoms were located in five kinds of configuration. The energy of clusters with hydrogen on octahedral interstitial site is lower than that on the tetrahedral interstitial site. (author). 10 refs, 6 figs, 2 tabs

  3. Effect of Fe, Co, Si and Ge impurities on optical properties of graphene sheet

    International Nuclear Information System (INIS)

    Kheyri, A.; Nourbakhsh, Z.; Darabi, E.

    2016-01-01

    The electronic and linear optical properties of pure graphene and impurity-graphene (with Fe, Co, Si and Ge impurities) sheets are investigated by using the full potential linear augmented plane wave plus local orbital (FPLAPW + lo) in the framework of the density functional theory (DFT). The calculated results are obtained within the generalized gradient approximation using the Perdew–Burke–Ernzerhof scheme in the presence of spin-orbit interaction. The band structure, partial electron density of states, dielectric function, absorption coefficient, optical conductivity, extinction index, energy loss function, reflectivity and the refraction index of these sheets for parallel and perpendicular electromagnetic wave polarization to sheet are investigated. The optical conductivity of Si-graphene and Ge-graphene sheets for the parallel electromagnetic wave polarization to the sheet starts with a gap about 0.4 eV confirms that these sheets have semiconductor behavior. Also the optical spectra of these sheets are anisotropic along these two wave polarizations. The dielectric function in the static limit of pure graphene sheet for perpendicular electromagnetic wave polarization to sheet does not significant change in the presence of Si, Ge, Fe and Co impurities. The static refractive index of Fe-graphene and Co-graphene sheets for parallel electromagnetic wave polarization to sheet is much larger than the corresponding value of pure graphene sheet. - Highlights: • Graphene sheet with Fe and Co impurities is metal. • Graphene sheet with Si and Ge impurities is semiconductor with 0.2 eV energy band gap. • These sheets optical spectra have metallic behavior for perpendicular polarization. • These sheets optical spectra have semiconductor behavior for parallel polarization. • Graphene sheet with Si and Ge impurities can use for optoelectronic devices.

  4. Effect of Fe, Co, Si and Ge impurities on optical properties of graphene sheet

    Energy Technology Data Exchange (ETDEWEB)

    Kheyri, A. [Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of); Nourbakhsh, Z., E-mail: z.nourbakhsh@sci.ui.ac.ir [Physics Department, Faculty of Science, University of Isfahan, Isfahan (Iran, Islamic Republic of); Darabi, E. [Plasma Physics Research Center, Science and Research Branch, Islamic Azad University, Tehran (Iran, Islamic Republic of)

    2016-08-01

    The electronic and linear optical properties of pure graphene and impurity-graphene (with Fe, Co, Si and Ge impurities) sheets are investigated by using the full potential linear augmented plane wave plus local orbital (FPLAPW + lo) in the framework of the density functional theory (DFT). The calculated results are obtained within the generalized gradient approximation using the Perdew–Burke–Ernzerhof scheme in the presence of spin-orbit interaction. The band structure, partial electron density of states, dielectric function, absorption coefficient, optical conductivity, extinction index, energy loss function, reflectivity and the refraction index of these sheets for parallel and perpendicular electromagnetic wave polarization to sheet are investigated. The optical conductivity of Si-graphene and Ge-graphene sheets for the parallel electromagnetic wave polarization to the sheet starts with a gap about 0.4 eV confirms that these sheets have semiconductor behavior. Also the optical spectra of these sheets are anisotropic along these two wave polarizations. The dielectric function in the static limit of pure graphene sheet for perpendicular electromagnetic wave polarization to sheet does not significant change in the presence of Si, Ge, Fe and Co impurities. The static refractive index of Fe-graphene and Co-graphene sheets for parallel electromagnetic wave polarization to sheet is much larger than the corresponding value of pure graphene sheet. - Highlights: • Graphene sheet with Fe and Co impurities is metal. • Graphene sheet with Si and Ge impurities is semiconductor with 0.2 eV energy band gap. • These sheets optical spectra have metallic behavior for perpendicular polarization. • These sheets optical spectra have semiconductor behavior for parallel polarization. • Graphene sheet with Si and Ge impurities can use for optoelectronic devices.

  5. Impurity Correction Techniques Applied to Existing Doping Measurements of Impurities in Zinc

    Science.gov (United States)

    Pearce, J. V.; Sun, J. P.; Zhang, J. T.; Deng, X. L.

    2017-01-01

    Impurities represent the most significant source of uncertainty in most metal fixed points used for the realization of the International Temperature Scale of 1990 (ITS-90). There are a number of different methods for quantifying the effect of impurities on the freezing temperature of ITS-90 fixed points, many of which rely on an accurate knowledge of the liquidus slope in the limit of low concentration. A key method of determining the liquidus slope is to measure the freezing temperature of a fixed-point material as it is progressively doped with a known amount of impurity. Recently, a series of measurements of the freezing and melting temperature of `slim' Zn fixed-point cells doped with Ag, Fe, Ni, and Pb were presented. Here, additional measurements of the Zn-X system are presented using Ga as a dopant, and the data (Zn-Ag, Zn-Fe, Zn-Ni, Zn-Pb, and Zn-Ga) have been re-analyzed to demonstrate the use of a fitting method based on Scheil solidification which is applied to both melting and freezing curves. In addition, the utility of the Sum of Individual Estimates method is explored with these systems in the context of a recently enhanced database of liquidus slopes of impurities in Zn in the limit of low concentration.

  6. Polaron binding energy in polymers: poly[methyl(phenyl)silylene

    Czech Academy of Sciences Publication Activity Database

    Nožár, Juraj; Nešpůrek, Stanislav; Šebera, Jakub

    2012-01-01

    Roč. 18, č. 2 (2012), s. 623-629 ISSN 1610-2940 R&D Projects: GA AV ČR KAN400720701 Institutional research plan: CEZ:AV0Z40500505 Keywords : polaron * polaron binding energy * polysilane Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.984, year: 2012

  7. Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

    Science.gov (United States)

    Kalescky, Robert; Kraka, Elfi; Cremer, Dieter

    2014-02-01

    The formic acid dimer in its C2h-symmetrical cyclic form is stabilized by two equivalent H-bonds. The currently accepted interaction energy is 18.75 kcal/mol whereas the experimental binding energy D0 value is only 14.22 ±0.12 kcal/mol [F. Kollipost, R. W. Larsen, A. V. Domanskaya, M. Nörenberg, and M. A. Suhm, J. Chem. Phys. 136, 151101 (2012)]. Calculation of the binding energies De and D0 at the CCSD(T) (Coupled Cluster with Single and Double excitations and perturbative Triple excitations)/CBS (Complete Basis Set) level of theory, utilizing CCSD(T)/CBS geometries and the frequencies of the dimer and monomer, reveals that there is a 3.2 kcal/mol difference between interaction energy and binding energy De, which results from (i) not relaxing the geometry of the monomers upon dissociation of the dimer and (ii) approximating CCSD(T) correlation effects with MP2. The most accurate CCSD(T)/CBS values obtained in this work are De = 15.55 and D0 = 14.32 kcal/mol where the latter binding energy differs from the experimental value by 0.1 kcal/mol. The necessity of employing augmented VQZ and VPZ calculations and relaxing monomer geometries of H-bonded complexes upon dissociation to obtain reliable binding energies is emphasized.

  8. An impurity-induced gap system as a quantum data bus for quantum state transfer

    International Nuclear Information System (INIS)

    Chen, Bing; Li, Yong; Song, Z.; Sun, C.-P.

    2014-01-01

    We introduce a tight-binding chain with a single impurity to act as a quantum data bus for perfect quantum state transfer. Our proposal is based on the weak coupling limit of the two outermost quantum dots to the data bus, which is a gapped system induced by the impurity. By connecting two quantum dots to two sites of the data bus, the system can accomplish a high-fidelity and long-distance quantum state transfer. Numerical simulations for finite system show that the numerical and analytical results of the effective coupling strength agree well with each other. Moreover, we study the robustness of this quantum communication protocol in the presence of disorder in the couplings between the nearest-neighbor quantum dots. We find that the gap of the system plays an important role in robust quantum state transfer

  9. Charge compensation and binding energy referencing in XPS analysis

    International Nuclear Information System (INIS)

    Metson, J.B.

    1999-01-01

    Full text: The past decade has seen a number of significant advances in the capabilities of commercial X-ray Photoelectron spectrometers. Of note have been the near universal adoption of monochromatised X-ray sources, very useful advances in spatial resolution, particularly in spectroscopy, and radical developments in sample handling and automation. However one of the most significant advances has been the development of several relatively new concepts in charge compensation. Throughout the evolution of XPS, the ability to compensate for surface charging and accurately determine binding energies, particularly with electrically inhomogenous samples, has remained one of the most intractable problems. Beginning perhaps with the Kratos, 'in the lens' electrostatic mirror/electron source coupled with a magnetic snorkel lens, a number of concepts have been advanced which take a quite different conceptual approach to charge compensation. They differ in a number of quite fundamental ways to the electron flood type compensators widely used and absolutely essential with instruments based on monochromatised sources. The concept of the local return of secondary electrons to their point of emission, largely negates the problems associated with differential charging across different regions of the surface, and suggests the possibility of overcoming one of the central limitations of XPS, that is the inability to compare absolute binding energies of species in different electrical as well as chemical environments. The general status of charge compensation and the use of internal binding energy references in XPS will be reviewed, along with some practical examples of where these techniques work, and where there is clearly still room for further development. Copyright (1999) Australian X-ray Analytical Association Inc

  10. Multi-impurity polarons in a dilute Bose-Einstein condensate

    International Nuclear Information System (INIS)

    Santamore, D H; Timmermans, Eddy

    2011-01-01

    We describe the ground state of a large, dilute, neutral atom Bose-Einstein condensate (BEC) doped with N strongly coupled mutually indistinguishable, bosonic neutral atoms (referred to as ‘impurity’) in the polaron regime where the BEC density response to the impurity atoms remains significantly smaller than the average density of the surrounding BEC. We find that N impurity atoms with N ≠ 1 can self-localize at a lower value of the impurity-boson interaction strength than a single impurity atom. When the ‘bare’ short-range impurity-impurity repulsion does not play a significant role, the self-localization of multiple bosonic impurity atoms into the same single particle orbital (which we call co-self-localization) is the nucleation process of the phase separation transition. When the short-range impurity-impurity repulsion successfully competes with co-self-localization, the system may form a stable liquid of self-localized single impurity polarons. (paper)

  11. Collision of impurities with Bose–Einstein condensates

    Science.gov (United States)

    Lingua, F.; Lepori, L.; Minardi, F.; Penna, V.; Salasnich, L.

    2018-04-01

    Quantum dynamics of impurities in a bath of bosons is a long-standing problem in solid-state, plasma, and atomic physics. Recent experimental and theoretical investigations with ultracold atoms have focused on this problem, studying atomic impurities immersed in an atomic Bose–Einstein condensate (BEC) and for various relative coupling strengths tuned by the Fano‑Feshbach resonance technique. Here, we report extensive numerical simulations on a closely related problem: the collision between a bosonic impurity consisting of a few 41K atoms and a BEC of 87Rb atoms in a quasi one-dimensional configuration and under a weak harmonic axial confinement. For small values of the inter-species interaction strength (regardless of its sign), we find that the impurity, which starts from outside the BEC, simply causes the BEC cloud to oscillate back and forth, but the frequency of oscillation depends on the interaction strength. For intermediate couplings, after a few cycles of oscillation the impurity is captured by the BEC, and strongly changes its amplitude of oscillation. In the strong interaction regime, if the inter-species interaction is attractive, a local maximum (bright soliton) in the BEC density occurs where the impurity is trapped; if, instead, the inter-species interaction is repulsive, the impurity is not able to enter the BEC cloud and the reflection coefficient is close to one. However, if the initial displacement of the impurity is increased, the impurity is able to penetrate the cloud, leading to the appearance of a moving hole (dark soliton) in the BEC.

  12. QM/MM study of dislocation—hydrogen/helium interactions in α-Fe

    International Nuclear Information System (INIS)

    Zhao, Yi; Lu, Gang

    2011-01-01

    Impurities such as hydrogen (H) and helium (He) interact strongly with dislocations in metals. Using a multiscale quantum-mechanics/molecular-mechanics (QM/MM) approach, we have examined the interactions between the impurities (H and He) with dislocations (edge and screw) in α-Fe. The impurity trapping at the dislocation core is examined by calculating the impurity-dislocation binding energy and the impurity solution energy. We find that in general both H and He prefer the tetrahedral sites at the dislocation core, as well as in the bulk; the exceptions are due to deformed structures at the dislocation cores. Both H and He have a greater solution energy and binding energy to the edge dislocation than to the screw dislocation. The impurity pipe diffusion along the dislocation core is investigated using the QM/MM nudged-elastic-band method. We find that the diffusion barrier along the screw dislocation is lower than the bulk value for both H and He impurities. For the edge dislocation, although H has similar diffusion barriers as in the bulk, He has much higher diffusion energy barriers compared with the bulk. Finally we have examined the impurity effect on the dislocation mobility. We find that both H and He can lower the Peierls energy barrier for the screw dislocation significantly. The H enhanced dislocation mobility is consistent with experimental observations

  13. Influence of impurities in Beryllium on tritium breeding ratio

    International Nuclear Information System (INIS)

    Yamauchi, M.; Ochiai, K.; Verzilov, Y.; Ito, M.; Wada, M.; Nishitani, T.

    2004-01-01

    Several neutronics experiments simulating fusion blankets have been conducted with 14 MeV neutron source to assess the reliability of nuclear analysis codes. However, the analyses have not always presented good agreements so far between calculated and measured tritium production rates. One of the reasons was considered as impurities in beryllium which has negligibly small neutron absorption cross section in low energy range. Chemical compositions of beryllium were analyzed by Inductively Coupled Plasma (ICP) method, and a pulsed neutron decay experiment discovered that the macroscopic neutron absorption cross section for beryllium medium may be about 30% larger than the value calculated by the data specified by manufacturing company. The influence of the impurities on the calculations was studied on the basis of the fusion DEMO-reactor blanket design. As a result of the study, it was made clear that the impurities affect the local tritium production rates when the size of beryllium medium is more than 20-30 mean free paths (30-40 cm) in thickness. In case of some blanket designs that meet the above condition, the effect on tritium breeding ratio may become as large as about 4%. (author)

  14. Influence of impurities in Beryllium on tritium breeding ratio

    Energy Technology Data Exchange (ETDEWEB)

    Yamauchi, M; Ochiai, K; Verzilov, Y; Ito, M; Wada, M; Nishitani, T [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2004-03-01

    Several neutronics experiments simulating fusion blankets have been conducted with 14 MeV neutron source to assess the reliability of nuclear analysis codes. However, the analyses have not always presented good agreements so far between calculated and measured tritium production rates. One of the reasons was considered as impurities in beryllium which has negligibly small neutron absorption cross section in low energy range. Chemical compositions of beryllium were analyzed by Inductively Coupled Plasma (ICP) method, and a pulsed neutron decay experiment discovered that the macroscopic neutron absorption cross section for beryllium medium may be about 30% larger than the value calculated by the data specified by manufacturing company. The influence of the impurities on the calculations was studied on the basis of the fusion DEMO-reactor blanket design. As a result of the study, it was made clear that the impurities affect the local tritium production rates when the size of beryllium medium is more than 20-30 mean free paths (30-40 cm) in thickness. In case of some blanket designs that meet the above condition, the effect on tritium breeding ratio may become as large as about 4%. (author)

  15. Determination of Impurities of Atrazine by HPLP-MS

    Energy Technology Data Exchange (ETDEWEB)

    Canping, Pan [Department of Applied Chemistry, China Agricultural University Beijing (China)

    2009-07-15

    The determination of the main impurities of the herbicide atrazine by GC/FID, GC/MS and LC/MS is described. The most relevant technical impurities were synthesized and characterized by IR and UV spectroscopy as well. The impurity profiles of different technical grade formulated products were tested and the typical impurities identified. (author)

  16. Influence of iron impurities on defected graphene

    Energy Technology Data Exchange (ETDEWEB)

    Faccio, Ricardo; Pardo, Helena [Centro NanoMat, Cryssmat-Lab, DETEMA, Polo Tecnológico de Pando, Facultad de Química, Universidad de la República, Cno. Saravia s/n, CP 91000 Pando (Uruguay); Centro Interdisciplinario en Nanotecnología, Química y Física de Materiales, Espacio Interdisciplinario, Universidad de la República, Montevideo (Uruguay); Araújo-Moreira, Fernando M. [Materials and Devices Group, Department of Physics, Universidade Federal de São Carlos, SP 13565-905 (Brazil); Mombrú, Alvaro W., E-mail: amombru@fq.edu.uy [Centro NanoMat, Cryssmat-Lab, DETEMA, Polo Tecnológico de Pando, Facultad de Química, Universidad de la República, Cno. Saravia s/n, CP 91000 Pando (Uruguay); Centro Interdisciplinario en Nanotecnología, Química y Física de Materiales, Espacio Interdisciplinario, Universidad de la República, Montevideo (Uruguay)

    2015-03-01

    Highlights: • The interaction among a multivacancy graphene system and iron impurities is studied. • The studied iron impurities were single atom and tetrahedral and octahedral clusters. • DFT calculations using the VASP code were performed. • The embedding of Fe affects the structure and electronic behavior in the graphene. • Half metal or semimetal behavior can be obtained, depending on the Fe impurities. - Abstract: The aim of this work is to study the interaction of selected iron cluster impurities and a multivacancy graphene system, in terms of the structural distortion that the impurities cause as well as their magnetic response. While originally, the interaction has been limited to vacancies and isolated metallic atoms, in this case, we consider small iron clusters. This study was undertaken using Density Functional Theory (DFT) calculations. The influence of the iron impurities in the electronic structure of the vacant graphene system is discussed. The main conclusion of this work is that the presence of iron impurities acts lowering the magnetic signal due to the occurrence of spin pairing between carbon and iron, instead of enhancing the possible intrinsic carbon magnetism.

  17. Influence of iron impurities on defected graphene

    International Nuclear Information System (INIS)

    Faccio, Ricardo; Pardo, Helena; Araújo-Moreira, Fernando M.; Mombrú, Alvaro W.

    2015-01-01

    Highlights: • The interaction among a multivacancy graphene system and iron impurities is studied. • The studied iron impurities were single atom and tetrahedral and octahedral clusters. • DFT calculations using the VASP code were performed. • The embedding of Fe affects the structure and electronic behavior in the graphene. • Half metal or semimetal behavior can be obtained, depending on the Fe impurities. - Abstract: The aim of this work is to study the interaction of selected iron cluster impurities and a multivacancy graphene system, in terms of the structural distortion that the impurities cause as well as their magnetic response. While originally, the interaction has been limited to vacancies and isolated metallic atoms, in this case, we consider small iron clusters. This study was undertaken using Density Functional Theory (DFT) calculations. The influence of the iron impurities in the electronic structure of the vacant graphene system is discussed. The main conclusion of this work is that the presence of iron impurities acts lowering the magnetic signal due to the occurrence of spin pairing between carbon and iron, instead of enhancing the possible intrinsic carbon magnetism

  18. Impurity bubbles in a BEC

    Science.gov (United States)

    Timmermans, Eddy; Blinova, Alina; Boshier, Malcolm

    2013-05-01

    Polarons (particles that interact with the self-consistent deformation of the host medium that contains them) self-localize when strongly coupled. Dilute Bose-Einstein condensates (BECs) doped with neutral distinguishable atoms (impurities) and armed with a Feshbach-tuned impurity-boson interaction provide a unique laboratory to study self-localized polarons. In nature, self-localized polarons come in two flavors that exhibit qualitatively different behavior: In lattice systems, the deformation is slight and the particle is accompanied by a cloud of collective excitations as in the case of the Landau-Pekar polarons of electrons in a dielectric lattice. In natural fluids and gases, the strongly coupled particle radically alters the medium, e.g. by expelling the host medium as in the case of the electron bubbles in superfluid helium. We show that BEC-impurities can self-localize in a bubble, as well as in a Landau-Pekar polaron state. The BEC-impurity system is fully characterized by only two dimensionless coupling constants. In the corresponding phase diagram the bubble and Landau-Pekar polaron limits correspond to large islands separated by a cross-over region. The same BEC-impurity species can be adiabatically Feshbach steered from the Landau-Pekar to the bubble regime. This work was funded by the Los Alamos LDRD program.

  19. Models for impurity effects in tokamaks

    International Nuclear Information System (INIS)

    Hogan, J.T.

    1980-03-01

    Models for impurity effects in tokamaks are described with an emphasis on the relationship between attainment of high β and impurity problems. We briefly describe the status of attempts to employ neutral beam heating to achieve high β in tokamaks and propose a qualitative model for the mechanism by which heavy metal impurities may be produced in the startup phase of the discharge. We then describe paradoxes in impurity diffusion theory and discuss possible resolutions in terms of the effects of large-scale islands and sawtooth oscillations. Finally, we examine the prospects for the Zakharov-Shafranov catastrophe (long time scale disintegration of FCT equilibria) in the context of present and near-term experimental capability

  20. Impurity behavior during ion-Bernstein wave heating in PBX-M

    Science.gov (United States)

    Isler, R. C.; Post-Zwicker, A. P.; Paul, S. F.; Tighe, W.; Ono, M.; Leblanc, B. P.; Bell, R.; Kugel, H. W.; Kaita, R.

    1994-07-01

    Ion-Bernstein-wave heating (IBWH) has been tested in several tokamaks. In some cases the results have been quite positive, producing temperature increases and also improving both energy and particle confinement times, whereas in others, no distinctive changes were observed. Most recently, IBWH has been utilized in the Princeton Beta Experiment-Modified (PBX-M) where the long-range goal is the achievement of operation in the second stable region by current and pressure profile control. Investigations have been performed in this machine using IBWH as the sole source of auxiliary power or using IBWH in conjunction with neutral-beam injection (NBI) or with lower-hybrid current drive (LHCD). Impurity studies seem particularly important for IBWH since not only have influxes often been observed to increase, but the global impurity confinement time has also been shown to lengthen as the confinement of the working gas improved. The authors present here a set of characteristic experimental results regarding the impurity behavior in PBX-M; in general, these are consonant with previous observations in other tokamaks.

  1. Chemical impurity production under boronized wall conditions in TEXTOR

    International Nuclear Information System (INIS)

    Philipps, V.; Vietzke, E.; Erdweg, M.

    1992-01-01

    The TEXTOR SNIFFER probe has been used to analyse the chemical impurity production under various plasma and boronized wall conditions. Methane formation has been observed to 0.6-1 x 10 -2 CH 4 /H at room temperature, increasing slightly with increasing density in the SOL. The hydrocarbon formation yields increase from R.T. to the maximum at about 500 o C by a factor of 1.5-2.5. Increasing the impact energy by biasing the graphite plate leads to a decrease of the hydrocarbon yield at room temperature but to an increase at 500 o C. Chemical CO formation due interaction of oxygen impurities with the graphite reaches ratios between 0.5 and 3 x 10 -2 CO/H,D increasing with increasing distance to the limiter edge. (author) 10 refs., 6 figs

  2. Effect of single interstitial impurity in iron-based superconductors with sign-changed s-wave pairing symmetry

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Xiang-Long, E-mail: xlyu@theory.issp.ac.cn [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031 (China); Liu, Da-Yong; Quan, Ya-Min; Zheng, Xiao-Jun [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031 (China); Zou, Liang-Jian, E-mail: zou@theory.issp.ac.cn [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031 (China); Department of Physics, University of Science and Technology of China, Hefei 230026 (China)

    2015-12-15

    Highlights: • Effects of single interstitial impurity are studied in iron-based superconductors. • Bound states within the superconducting gap can be induced. • The interstitial impurity can induce a π phase shift of pairing order parameter. • For strong magnetic scattering the bound-state peak can appear at the Fermi level. - Abstract: We employ the self-consistent Bogoliubov-de Gennes (BdG) formulation to investigate the effect of single interstitial nonmagnetic/magnetic impurity in iron-based superconductors with s ± -wave pairing symmetry. We find that both the nonmagnetic and magnetic impurities can induce bound states within the superconducting (SC) gap and a π phase shift of SC order parameter at the impurity site. However, different from the interstitial-nonmagnetic-impurity case characterized by two symmetric peaks with respect to zero energy, the interstitial magnetic one only induces single bound-state peak. In the strong scattering regime this peak can appear at the Fermi level, which has been observed in the recent scanning tunneling microscope (STM) experiment of Fe(Te,Se) superconductor with interstitial Fe impurities (Yin et al. 2015 [44]). This novel single in-gap peak feature also distinguishes the interstitial case from the substitutional one with two peaks. These results provide important information for comparing the different impurity effects in the iron-based superconductors.

  3. Nuclear Cartography: Patterns in Binding Energies and Subatomic Structure

    Science.gov (United States)

    Simpson, E. C.; Shelley, M.

    2017-01-01

    Nuclear masses and binding energies are some of the first nuclear properties met in high school physics, and can be used to introduce radioactive decays, fusion, and fission. With relatively little extension, they can also illustrate fundamental concepts in nuclear physics, such as shell structure and pairing, and to discuss how the elements…

  4. Device for removing impurities from liquid metals

    International Nuclear Information System (INIS)

    Naito, Kesahiro; Yokota, Norikatsu; Shimoyashiki, Shigehiro; Takahashi, Kazuo; Ishida, Tomio.

    1984-01-01

    Purpose: To attain highly reliable and efficient impurity removal by forming temperature distribution the impurity removing device thereby providing the function of corrosion product trap, nuclear fission product trap and cold trap under the conditions suitable to the impurity removing materials. Constitution: The impurity removing device comprises a container containing impurity removing fillers. The fillers comprise material for removing corrosion products, material for removing nuclear fission products and material for removing depositions from liquid sodium. The positions for the respective materials are determined such that the materials are placed under the temperature conditions easy to attain their function depending on the temperature distribution formed in the removing device, whereby appropriate temperature condition is set to each of the materials. (Yoshino, Y.)

  5. Nonlinear optical response in a zincblende GaN cylindrical quantum dot with donor impurity center

    Energy Technology Data Exchange (ETDEWEB)

    Hoyos, Jaime H. [Departamento de Ciencias Básicas, Universidad de Medellín, Cra. 87 No. 30-65, Medellín (Colombia); Correa, J.D., E-mail: jcorrea@udem.edu.co [Departamento de Ciencias Básicas, Universidad de Medellín, Cra. 87 No. 30-65, Medellín (Colombia); Mora-Ramos, M.E. [Centro de Investigación en Ciencias, Instituto de Investigación en Ciencias Básicas y Aplicadas, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, CP 62209 Cuernavaca, Morelos (Mexico); Duque, C.A. [Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín (Colombia)

    2016-03-01

    We calculate the nonlinear optical absorption coefficient of a cylindrical zincblende GaN-based quantum dot. For this purpose, we consider Coulomb interactions between electrons and an impurity ionized donor atom. The electron-donor-impurity spectrum and the associated quantum states are calculated using the effective mass approximation with a parabolic potential energy model describing both the radial and axial electron confinement. We also include the effects of the hydrostatic pressure and external electrostatic fields. The energy spectrum is obtained through an expansion of the eigenstates as a linear combination of Gaussian-type functions which reduces the computational effort since all the matrix elements are obtained analytically. Therefore, the numerical problem is reduced to the direct diagonalization of the Hamiltonian. The obtained energies are used in the evaluation of the dielectric susceptibility and the nonlinear optical absorption coefficient within a modified two-level approach in a rotating wave approximation. This quantity is investigated as a function of the quantum dot dimensions, the impurity position, the external electric field intensity and the hydrostatic pressure. The results of this research could be important in the design and fabrication of zincblende GaN-quantum-dot-based electro-optical devices.

  6. Nonlinear optical response in a zincblende GaN cylindrical quantum dot with donor impurity center

    International Nuclear Information System (INIS)

    Hoyos, Jaime H.; Correa, J.D.; Mora-Ramos, M.E.; Duque, C.A.

    2016-01-01

    We calculate the nonlinear optical absorption coefficient of a cylindrical zincblende GaN-based quantum dot. For this purpose, we consider Coulomb interactions between electrons and an impurity ionized donor atom. The electron-donor-impurity spectrum and the associated quantum states are calculated using the effective mass approximation with a parabolic potential energy model describing both the radial and axial electron confinement. We also include the effects of the hydrostatic pressure and external electrostatic fields. The energy spectrum is obtained through an expansion of the eigenstates as a linear combination of Gaussian-type functions which reduces the computational effort since all the matrix elements are obtained analytically. Therefore, the numerical problem is reduced to the direct diagonalization of the Hamiltonian. The obtained energies are used in the evaluation of the dielectric susceptibility and the nonlinear optical absorption coefficient within a modified two-level approach in a rotating wave approximation. This quantity is investigated as a function of the quantum dot dimensions, the impurity position, the external electric field intensity and the hydrostatic pressure. The results of this research could be important in the design and fabrication of zincblende GaN-quantum-dot-based electro-optical devices.

  7. Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site

    Science.gov (United States)

    Dolenc, Jožica; Oostenbrink, Chris; Koller, Jože; van Gunsteren, Wilfred F.

    2005-01-01

    Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG)·d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the thermodynamic integration method and reflects the experimental result. From 2 ns simulations of the ligands free in solution and when bound to DNA, the mobility and the hydrogen-bonding patterns of the ligands were studied, as well as their hydration. It is shown that even though distamycin is less hydrated than netropsin, the loss of ligand–solvent interactions is very similar for both ligands. The relative mobilities of the ligands in their bound and free forms indicate a larger entropic penalty for distamycin when binding to the minor groove compared with netropsin, partially explaining the lower binding affinity of the distamycin molecule. The detailed structural and energetic insights obtained from the molecular dynamics simulations allow for a better understanding of the factors determining ligand–DNA binding. PMID:15687382

  8. Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site.

    Science.gov (United States)

    Dolenc, Jozica; Oostenbrink, Chris; Koller, Joze; van Gunsteren, Wilfred F

    2005-01-01

    Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG).d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the thermodynamic integration method and reflects the experimental result. From 2 ns simulations of the ligands free in solution and when bound to DNA, the mobility and the hydrogen-bonding patterns of the ligands were studied, as well as their hydration. It is shown that even though distamycin is less hydrated than netropsin, the loss of ligand-solvent interactions is very similar for both ligands. The relative mobilities of the ligands in their bound and free forms indicate a larger entropic penalty for distamycin when binding to the minor groove compared with netropsin, partially explaining the lower binding affinity of the distamycin molecule. The detailed structural and energetic insights obtained from the molecular dynamics simulations allow for a better understanding of the factors determining ligand-DNA binding.

  9. Optical absorption in a disk-shaped quantum dot in the presence of an impurity

    Energy Technology Data Exchange (ETDEWEB)

    Mikhail, I.F.I., E-mail: ifi_mikhail@hotmail.com [Department of Mathematics, Faculty of Science, Ain Shams University, Cairo (Egypt); Shafee, A.M. [Department of Mathematics, Faculty of Girls, Art, Science and Education, Ain Shams University, Cairo (Egypt)

    2017-02-15

    The linear and third order nonlinear optical absorption coefficients have been calculated in a two dimensional disk quantum dot. The confinement potential has been taken to be a combination of a parabolic and inverse squared part. The study has been performed in the presence of a perpendicular static magnetic field and a central or off-central impurity. The resulting Schrödinger equation has been solved by applying the variational method. It has been found that the presence of impurity causes a huge increase in the square of the transition matrix and in the absorption coefficients, in particular in the third order coefficient. Moreover, the asymmetry which results in the case of off-central impurity has been dealt with carefully by taking into consideration the transition matrices which vanish in other cases. - Highlights: • The optical absorption in a two dimensional disk-shaped quantum dot is investigated. • A static magnetic field is applied perpendicular to the plane of the disk. • The study is performed in the presence of central or off- central impurity. • The variational approach has been applied to find the energies and wave functions. • The presence and location of impurity play effective roles.

  10. Spatial effects of Fano resonance in local tunneling conductivity in vicinity of impurity on semiconductor surface

    OpenAIRE

    Mantsevich, V. N.; Maslova, N. S.

    2009-01-01

    We present the results of local tunneling conductivity spatial distribution detailed theoretical investigations in vicinity of impurity atom for a wide range of applied bias voltage. We observed Fano resonance in tunneling conductivity resulting from interference between resonant tunneling channel through impurity energy level and direct tunneling channel between the tunneling contact leads. We have found that interference between tunneling channels strongly modifies form of tunneling conduct...

  11. Binding energies of double-Λ hypernuclei and ΛΛ G-matrix

    International Nuclear Information System (INIS)

    Himeno, Hiroyuki; Sakuda, Toshimi; Nagata, Sinobu; Yamamoto, Yasuo.

    1993-01-01

    Binding energies of double-Λ hypernuclei ΛΛ 10 Be, ΛΛ 13 B and ΛΛ 6 He are calculated on the basis of G-matrix theory in finite nuclei. The core + Λ + Λ three-body model is adopted and the G-matrix for ΛΛ interaction is treated consistently with the model space. As the bare interaction the Nijmegen model D and model F are used. It is discussed that the consistency of the interaction with the model space is very important to calculate reliably the binding energies. It is shown that if the new event of double-Λ hypernuclei is interpreted as ΛΛ 13 B, model D reproduces the experimental data very well, whereas model F does not. (author)

  12. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.

    Science.gov (United States)

    Cournia, Zoe; Allen, Bryce; Sherman, Woody

    2017-12-26

    Accurate in silico prediction of protein-ligand binding affinities has been a primary objective of structure-based drug design for decades due to the putative value it would bring to the drug discovery process. However, computational methods have historically failed to deliver value in real-world drug discovery applications due to a variety of scientific, technical, and practical challenges. Recently, a family of approaches commonly referred to as relative binding free energy (RBFE) calculations, which rely on physics-based molecular simulations and statistical mechanics, have shown promise in reliably generating accurate predictions in the context of drug discovery projects. This advance arises from accumulating developments in the underlying scientific methods (decades of research on force fields and sampling algorithms) coupled with vast increases in computational resources (graphics processing units and cloud infrastructures). Mounting evidence from retrospective validation studies, blind challenge predictions, and prospective applications suggests that RBFE simulations can now predict the affinity differences for congeneric ligands with sufficient accuracy and throughput to deliver considerable value in hit-to-lead and lead optimization efforts. Here, we present an overview of current RBFE implementations, highlighting recent advances and remaining challenges, along with examples that emphasize practical considerations for obtaining reliable RBFE results. We focus specifically on relative binding free energies because the calculations are less computationally intensive than absolute binding free energy (ABFE) calculations and map directly onto the hit-to-lead and lead optimization processes, where the prediction of relative binding energies between a reference molecule and new ideas (virtual molecules) can be used to prioritize molecules for synthesis. We describe the critical aspects of running RBFE calculations, from both theoretical and applied perspectives

  13. Magnetic states of single impurity in disordered environment

    Directory of Open Access Journals (Sweden)

    G.W. Ponedilok

    2013-01-01

    Full Text Available The charged and magnetic states of isolated impurities dissolved in amorphous metallic alloy are investigated. The Hamiltonian of the system under study is the generalization of Anderson impurity model. Namely, the processes of elastic and non-elastic scattering of conductive electrons on the ions of a metal and on a charged impurity are included. The configuration averaged one-particle Green's functions are obtained within Hartree-Fock approximation. A system of self-consistent equations is given for calculation of an electronic spectrum, the charged and the spin-polarized impurity states. Qualitative analysis of the effect of the metallic host structural disorder on the observed values is performed. Additional shift and broadening of virtual impurity level is caused by a structural disorder of impurity environment.

  14. Binding Energy and Lifetime of Excitons in InxGa1-xAs/GaAs Quantum Wells

    DEFF Research Database (Denmark)

    Orani, D.; Polimeni, A.; Patane, A.

    1997-01-01

    We report a systematic study of exciton binding energies and lifetimes in InGaAs/GaAs quantum wells. The experimental binding energies have been deduced from photoluminescence excitation measurements taking into account the contribution of the 2s state of the exciton and the line broadening...

  15. Binding mode and free energy prediction of fisetin/β-cyclodextrin inclusion complexes

    Directory of Open Access Journals (Sweden)

    Bodee Nutho

    2014-11-01

    Full Text Available In the present study, our aim is to investigate the preferential binding mode and encapsulation of the flavonoid fisetin in the nano-pore of β-cyclodextrin (β-CD at the molecular level using various theoretical approaches: molecular docking, molecular dynamics (MD simulations and binding free energy calculations. The molecular docking suggested four possible fisetin orientations in the cavity through its chromone or phenyl ring with two different geometries of fisetin due to the rotatable bond between the two rings. From the multiple MD results, the phenyl ring of fisetin favours its inclusion into the β-CD cavity, whilst less binding or even unbinding preference was observed in the complexes where the larger chromone ring is located in the cavity. All MM- and QM-PBSA/GBSA free energy predictions supported the more stable fisetin/β-CD complex of the bound phenyl ring. Van der Waals interaction is the key force in forming the complexes. In addition, the quantum mechanics calculations with M06-2X/6-31G(d,p clearly showed that both solvation effect and BSSE correction cannot be neglected for the energy determination of the chosen system.

  16. EUV impurity study of the Alcator tokamak

    International Nuclear Information System (INIS)

    Terry, J.L.; Chen, K.I.; Moos, H.W.; Marmar, E.S.

    1978-01-01

    The intensity of resonance line radiation from oxygen, nitrogen, carbon and molybdenum impurities has been measured in the high-field (80kG), high-density (6x10 14 cm -3 ) discharges of the Alcator Tokamak, using a 0.4-m normal-incidence monochromator (300-1300A) with its line of sight fixed along a major radius. Total light-impurity concentrations of a few tenths of a percent have been estimated by using both a simple model and a computer code which included Pfirsch-Schlueter impurity diffusion. The resulting values of Zsub(eff), including the contributions due to both the light impurities and molybdenum, were close to one. The power lost through the impurity line radiation from the lower ionization states accounted for approximately 10% of the total Ohmic input power at high densities. (author)

  17. Interactions of impurities with a moving grain boundary

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, C L [Carnegie-Mellon Univ., Pittsburgh, Pa. (USA)

    1975-01-01

    Most theories developed to explain interaction of impurities with a moving grain boundary involve a uniform excess impurity concentration distributed along a planar grain boundary. As boundary velocity increases, the excess impurities exert a net drag force on the boundary until a level is reached whereat the drag force no longer can balance the driving force and breakaway of the boundary from these impurities occurs. In this investigation, assumptions of a uniform lateral impurity profile and a planar grain boundary shape are relaxed by allowing both forward and lateral diffusion of impurities in the vicinity of a grain boundary. It is found that the two usual regions (drag of impurities by, and breakaway of a planar grain boundary) are separated by an extensive region wherein a uniform lateral impurity profile and a planar grain boundary shape are unstable. It is suspected that, in this unstable region, grain boundaries assume a spectrum of more complex morphologies and that elucidation of these morphologies can provide the first definitive description of the breakaway process and insight to more complex phenomena such as solid-solution strengthening, grain growth and secondary recrystallization.

  18. Lattice dynamics of impurity clusters : application to pairs

    International Nuclear Information System (INIS)

    Chandralekha Devi, N.; Behera, S.N.

    1979-01-01

    A general solution is obtained for the lattice dynamics of a cluster of n-impurity atoms using the double-time Green's function formalism. The cluster is characterized by n-mass defect and m-force constant change parameters. It is shown that this general solution for the Green's function for the n-impurity cluster can also be expressed in terms of the Green's function for the (n-1)-impurity cluster. As an application, the cluster impurity modes for a pair are calculated using the Debye model for the host lattice dynamics. The splitting of the high frequency local modes and nearly zero frequency resonant modes due to pairs show an oscillatory behaviour on varying the distance of separation between the two impurity atoms. These oscillations are most prominent for two similar impurities and get damped for two dissimilar impurities or if one of the impurities produces a force constant change. The predictions of the calculation provide qualitative explanation of the data obtained from the infrared measurements of the resonant modes in mixed crystal system of KBrsub(1-c)Clsub(c):Lisup(+) and KBrsub(1-c)Isub(c):Lisup(+). (author)

  19. Discrete impurity band from surface danging bonds in nitrogen and phosphorus doped SiC nanowires

    Science.gov (United States)

    Li, Yan-Jing; Li, Shu-Long; Gong, Pei; Li, Ya-Lin; Cao, Mao-Sheng; Fang, Xiao-Yong

    2018-04-01

    The electronic structure and optical properties of the nitrogen and phosphorus doped silicon carbide nanowires (SiCNWs) are investigated using first-principle calculations based on density functional theory. The results show doping can change the type of the band gap and improve the conductivity. However, the doped SiCNWs form a discrete impurity levels at the Fermi energy, and the dispersion degree decreases with the diameter increasing. In order to reveal the root of this phenomenon, we hydrogenated the doped SiCNWs, found that the surface dangling bonds were saturated, and the discrete impurity levels are degeneracy, which indicates that the discrete impurity band of the doped SiCNWs is derived from the dangling bonds. The surface passivation can degenerate the impurity levels. Therefore, both doping and surface passivation can better improve the photoelectric properties of the SiCNWs. The result can provide additional candidates in producing nano-optoelectronic devices.

  20. Relativistic deformed mean-field calculation of binding energy differences of mirror nuclei

    International Nuclear Information System (INIS)

    Koepf, W.; Barreiro, L.A.

    1996-01-01

    Binding energy differences of mirror nuclei for A=15, 17, 27, 29, 31, 33, 39 and 41 are calculated in the framework of relativistic deformed mean-field theory. The spatial components of the vector meson fields and the photon are fully taken into account in a self-consistent manner. The calculated binding energy differences are systematically smaller than the experimental values and lend support to the existence of the Okamoto-Nolen-Schiffer anomaly found decades ago in nonrelativistic calculations. For the majority of the nuclei studied, however, the results are such that the anomaly is significantly smaller than the one obtained within state-of-the-art nonrelativistic calculations. (author). 35 refs

  1. Impurity impacts on the purification process in oxy-fuel combustion based CO2 capture and storage system

    International Nuclear Information System (INIS)

    Li, H.; Yan, J.; Yan, J.; Anheden, M.

    2009-01-01

    Based on the requirements of CO 2 transportation and storage, non-condensable gases, such as O 2 , N 2 and Ar should be removed from the CO 2 -stream captured from an oxy-fuel combustion process. For a purification process, impurities have great impacts on the design, operation and optimization through their impacts on the thermodynamic properties of CO 2 -streams. Study results show that the increments of impurities will make the energy consumption of purification increase; and make CO 2 purity of separation product and CO 2 recovery rate decrease. In addition, under the same operating conditions, energy consumptions have different sensitivities to the variation of the impurity mole fraction of feed fluids. The isothermal compression work is more sensitive to the variation of SO 2 ; while the isentropic compression work is more sensitive to the variation of Ar. In the flash system, the energy consumption of condensation in is more sensitive to the variation of Ar; but in the distillation system, the energy consumption of condensation is more sensitive to the variation of SO 2 , and CO 2 purity of separation is more sensitive to the variation of SO 2 . (author)

  2. Impurity transport in the Wendelstein VII-A stellarator

    International Nuclear Information System (INIS)

    1985-01-01

    Impurity radiation losses in net-current-free neutral-beam-heated plasmas in the Wendelstein W VII-A stellarator are the combined effect of particularly strong impurity sources and improved particle confinement as compared with ohmically heated tokamak-like plasma discharges. Experiments are described and conclusions are drawn about the impurity species, their origin and their transport behaviour. The impurity transport is modelled by a 1-D impurity transport and radiation code. The evolution of the total radiation in time and space deduced from soft-X-ray and bolometer measurements can be fairly well simulated by the code. Experimentally, oxygen was found to make the main contribution to the radiation losses. In the calculations, an influx of cold oxygen desorbed from the walls of the order of 10 13 -10 14 cm -2 .s -1 and a rate of fast injected oxygen corresponding to a 1% impurity content of the neutral beams in combination with neoclassical impurity transport leads to quantitative agreement between the simulation and the observed radiation. The transport of A1 trace impurities injected by the laser blow-off technique was experimentally studied by soft-X-ray measurements using a differential method allowing extraction of the time evolution of A1 XII, XIII radial profiles. These are compared with code predictions, together with additional spectroscopic measurements. The main features of the impurity transport are consistent with neoclassical predictions, which explain particularly the central impurity accumulation. Some details, however, seem to require additional 'anomalous' transport. Such an enhancement is correlated with distortions of the magnetic configuration around resonant magnetic surfaces. (author)

  3. Uranium analysis. Impurities determination by spark mass spectrometry

    International Nuclear Information System (INIS)

    Anon.

    Determination of impurities in uranium, suitable for atomic content greater than 10 -8 , particularly adapted for a low content. The method is quantitative for metallic impurities and qualitative for non metallic impurities [fr

  4. Fluid and gyrokinetic simulations of impurity transport at JET

    DEFF Research Database (Denmark)

    Nordman, H; Skyman, A; Strand, P

    2011-01-01

    Impurity transport coefficients due to ion-temperature-gradient (ITG) mode and trapped-electron mode turbulence are calculated using profile data from dedicated impurity injection experiments at JET. Results obtained with a multi-fluid model are compared with quasi-linear and nonlinear gyrokinetic...... simulation results obtained with the code GENE. The sign of the impurity convective velocity (pinch) and its various contributions are discussed. The dependence of the impurity transport coefficients and impurity peaking factor −∇nZ/nZ on plasma parameters such as impurity charge number Z, ion logarithmic...

  5. Exciton binding energy in a pyramidal quantum dot

    Science.gov (United States)

    Anitha, A.; Arulmozhi, M.

    2018-05-01

    The effects of spatially dependent effective mass, non-parabolicity of the conduction band and dielectric screening function on exciton binding energy in a pyramid-shaped quantum dot of GaAs have been investigated by variational method as a function of base width of the pyramid. We have assumed that the pyramid has a square base with area a× a and height of the pyramid H=a/2. The trial wave function of the exciton has been chosen according to the even mirror boundary condition, i.e. the wave function of the exciton at the boundary could be non-zero. The results show that (i) the non-parabolicity of the conduction band affects the light hole (lh) and heavy hole (hh) excitons to be more bound than that with parabolicity of the conduction band, (ii) the dielectric screening function (DSF) affects the lh and hh excitons to be more bound than that without the DSF and (iii) the spatially dependent effective mass (SDEM) affects the lh and hh excitons to be less bound than that without the SDEM. The combined effects of DSF and SDEM on exciton binding energy have also been calculated. The results are compared with those available in the literature.

  6. Non-abelian binding energies from the lightcone bootstrap

    Energy Technology Data Exchange (ETDEWEB)

    Li, Daliang [Department of Physics, Yale University,New Haven, CT 06511 (United States); Department of Physics and Astronomy, Johns Hopkins University,Baltimore, MD 21218 (United States); Meltzer, David [Department of Physics, Yale University,New Haven, CT 06511 (United States); Poland, David [Department of Physics, Yale University,New Haven, CT 06511 (United States); School of Natural Sciences, Institute for Advanced Study,Princeton, NJ 08540 (United States)

    2016-02-23

    We analytically study the lightcone limit of the conformal bootstrap for 4-point functions containing scalars charged under global symmetries. We show the existence of large spin double-twist operators in various representations of the global symmetry group. We then compute their anomalous dimensions in terms of the central charge C{sub T}, current central charge C{sub J}, and the OPE coefficients of low dimension scalars. In AdS, these results correspond to the binding energy of two-particle states arising from the exchange of gravitons, gauge bosons, and light scalar fields. Using unitarity and crossing symmetry, we show that gravity is universal and attractive among different types of two-particle states, while the gauge binding energy can have either sign as determined by the representation of the two-particle state, with universal ratios fixed by the symmetry group. We apply our results to 4D N=1 SQCD and the 3D O(N) vector models. We also show that in a unitary CFT, if the current central charge C{sub J} stays finite when the global symmetry group becomes infinitely large, such as the N→∞ limit of the O(N) vector model, then the theory must contain an infinite number of higher spin currents.

  7. Temperature and hydrostatic pressure effects on single dopant states in hollow cylindrical core-shell quantum dot

    Science.gov (United States)

    El-Yadri, M.; Aghoutane, N.; El Aouami, A.; Feddi, E.; Dujardin, F.; Duque, C. A.

    2018-05-01

    This work reports on theoretical investigation of the temperature and hydrostatic pressure effects on the confined donor impurity in a AlGaAs-GaAs hollow cylindrical core-shell quantum dot. The charges are assumed to be completely confined to the interior of the shell with approximately rigid walls. Within the framework of the effective-mass approximation and by using a variational approach, we have computed the donor binding energies as a function of the shell size in order to study the behavior of the electron-impurity attraction for a very small thickness under the influence of both temperature and hydrostatic pressure. Our results show that the temperature and hydrostatic pressure have a significant influence on the impurity binding energy for large shell quantum dots. It will be shown that the binding energy is more pronounced with increasing pressure and decreasing temperature for any impurity position and quantum dot size. The photoionization cross section is also analyzed by considering only the in-plane incident radiation polarization. Its behavior is investigated as a function of photon energy for different values of pressure and temperature. The opposite effects caused by temperature and hydrostatic pressure reveal a big practical interest and offer an alternative way to tuning of correlated electron-impurity transitions in optoelectronic devices.

  8. Impurity binding energy for δ-doped quantum well structures

    Indian Academy of Sciences (India)

    Department of Physics, Donbass State Engineering Academy, Shkadinova 72, 84313 Kramatorsk, Ukraine; Grupo de Materia Condensada-UdeA, Instituto de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA; Calle 70 No. 52-21, Medellin, Colombia; Institute of Physics of National Academy ...

  9. Predicting Binding Free Energy Change Caused by Point Mutations with Knowledge-Modified MM/PBSA Method.

    Directory of Open Access Journals (Sweden)

    Marharyta Petukh

    2015-07-01

    Full Text Available A new methodology termed Single Amino Acid Mutation based change in Binding free Energy (SAAMBE was developed to predict the changes of the binding free energy caused by mutations. The method utilizes 3D structures of the corresponding protein-protein complexes and takes advantage of both approaches: sequence- and structure-based methods. The method has two components: a MM/PBSA-based component, and an additional set of statistical terms delivered from statistical investigation of physico-chemical properties of protein complexes. While the approach is rigid body approach and does not explicitly consider plausible conformational changes caused by the binding, the effect of conformational changes, including changes away from binding interface, on electrostatics are mimicked with amino acid specific dielectric constants. This provides significant improvement of SAAMBE predictions as indicated by better match against experimentally determined binding free energy changes over 1300 mutations in 43 proteins. The final benchmarking resulted in a very good agreement with experimental data (correlation coefficient 0.624 while the algorithm being fast enough to allow for large-scale calculations (the average time is less than a minute per mutation.

  10. Method for detecting trace impurities in gases

    Science.gov (United States)

    Freund, S.M.; Maier, W.B. II; Holland, R.F.; Beattie, W.H.

    A technique for considerably improving the sensitivity and specificity of infrared spectrometry as applied to quantitative determination of trace impurities in various carrier or solvent gases is presented. A gas to be examined for impurities is liquefied and infrared absorption spectra of the liquid are obtained. Spectral simplification and number densities of impurities in the optical path are substantially higher than are obtainable in similar gas-phase analyses. Carbon dioxide impurity (approx. 2 ppM) present in commercial Xe and ppM levels of Freon 12 and vinyl chloride added to liquefied air are used to illustrate the method.

  11. Process and system for removing impurities from a gas

    Science.gov (United States)

    Henningsen, Gunnar; Knowlton, Teddy Merrill; Findlay, John George; Schlather, Jerry Neal; Turk, Brian S

    2014-04-15

    A fluidized reactor system for removing impurities from a gas and an associated process are provided. The system includes a fluidized absorber for contacting a feed gas with a sorbent stream to reduce the impurity content of the feed gas; a fluidized solids regenerator for contacting an impurity loaded sorbent stream with a regeneration gas to reduce the impurity content of the sorbent stream; a first non-mechanical gas seal forming solids transfer device adapted to receive an impurity loaded sorbent stream from the absorber and transport the impurity loaded sorbent stream to the regenerator at a controllable flow rate in response to an aeration gas; and a second non-mechanical gas seal forming solids transfer device adapted to receive a sorbent stream of reduced impurity content from the regenerator and transfer the sorbent stream of reduced impurity content to the absorber without changing the flow rate of the sorbent stream.

  12. Trends on 3d transition metal impurities in diamond

    International Nuclear Information System (INIS)

    Assali, L.V.C.; Machado, W.V.M.; Justo, J.F.

    2009-01-01

    We carried out a first principles investigation on the electronic properties and chemical trends of 3d transition metal related impurities in diamond. In terms of formation energy, the interstitial site is considerably more unfavorable than the substitutional or divacancy ones. Going from Ti to Ni, the 3d-related energy levels in the gap become deeper toward the valence band in all three sites. However, in the divacancy one, those levels cross with the divacancy-related ones, such that the electronic property of the center depends on the character of the highest occupied level.

  13. Effect of titanium impurities on helium bubble growth in nickel

    International Nuclear Information System (INIS)

    Amarendra, G.; Viswanathan, B.; Rajaraman, R.; Srinivasan, S.; Gopinathan, K.P.

    1992-01-01

    Positron lifetime measurements in He-implanted Ni and Ni-Ti alloys containing dilute concentrations of Ti, during isochronal annealing, are reported. In the initial annealing stage of Ni-Ti alloys, only a single lifetime ranging from 160 to 180 ps is observed, in contrast with the two lifetimes seen in pure Ni. This indicates saturation positron trapping at helium-bound Ti-vacancy complexes, formed in high concentrations. Lattice statics calculations of the He binding energy at various defect complexes in Ni-containing Ti give credence to the above interpretation. Above 800K, two lifetimes are resolved in Ni-Ti alloys, where the longer lifetime τ 2 increases with a sharp reduction in its intensity. This is indicative of He bubble growth. The bubble radius r B and bubble concentration C B are obtained from an analysis of positron lifetime parameters. These results indicate that, for a given annealing temperature, r B is smaller by a factor of two and C B higher by nearly an order of magnitude in Ni-Ti than the corresponding values in pure Ni. This is explained as due to significant retardation of bubble growth on the addition of Ti to Ni, where the Ti impurities cause an impediment to bubble migration and coalescence. (author)

  14. Plasma-wall impurity experiments in ISX-A

    International Nuclear Information System (INIS)

    Colchin, R.J.; Bush, C.E.; Edmonds, P.H.; England, A.; Hill, K.W.; Isler, R.C.; Jernigan, T.C.; King, P.W.; Langley, R.A.; McNeill, D.H.; Murakami, M.; Neidigh, R.V.; Neilson, C.H.; Simpkins, J.E.; Wilgen, J.; DeBoo, J.C.; Burrell, K.H.; Ensberg, E.S.

    1978-01-01

    The ISX-A was a tokamak designed for studying plasma-wall interactions and plasma impurities. It fulfilled this role quite well, producing reliable and reproducible plasmas which had currents up to 175 kA and energy containment times up to 30 ms. With discharge precleaning, Zsub(eff) was as low as 1.6; with titanium evaporation. Zsub(eff) approached 1.0. Values of Zsub(eff) > approximately 2.0 were found to be proportional to residual impurity gases in the vacuum system immidiately following a discharge. However, there was no clear dependence of Zsub(eff) on base pressure. Stainless steel limiters were used in most of the ISX-A experiments. Upon introducing carbon limiters into the vacuum system, Zsub(eff) increased to 5.6. After twelve days of clean-up with tokamak discharges, during which time Zsub(eff) steadily decreased, the carbon limiters tended to give slightly higher values of Zsub(eff) than stainless steel limiters. Injection of 16 atoms of tungsten into discharges caused the power incident on the wall to double and the electron temperature profile to become hollow. (Auth.)

  15. Local chemistry of Al and P impurities in silica

    DEFF Research Database (Denmark)

    Lægsgaard, Jesper; Stokbro, Kurt

    2000-01-01

    The local structure around Al and P impurities in silica is investigated using density-functional theory. Two distinct cases are considered: impurities substituting for a Si atom in alpha quartz, and impurities implanted in a stoichiometric alpha-quartz crystal. Both impurity elements are found t...

  16. Impurity transport in internal transport barrier discharges on JET

    International Nuclear Information System (INIS)

    Dux, R.; Giroud, C.; Zastrow, K.-D.

    2004-01-01

    Impurity behaviour in JET internal transport barrier (ITB) discharges with reversed shear has been investigated. Metallic impurities accumulate in cases with too strong peaking of the main ion density profile. The accumulation is due to inwardly directed drift velocities inside the ITB radius. The strength of the impurity peaking increases with the impurity charge and is low for the low-Z elements C and Ne. Transport calculations show that the observed behaviour is consistent with dominant neoclassical impurity transport inside the ITB. In some cases, MHD events in the core flatten the radial profile of the metallic impurity. (author)

  17. Calculation of positron binding energies using the generalized any particle propagator theory

    International Nuclear Information System (INIS)

    Romero, Jonathan; Charry, Jorge A.; Flores-Moreno, Roberto; Varella, Márcio T. do N.; Reyes, Andrés

    2014-01-01

    We recently extended the electron propagator theory to any type of quantum species based in the framework of the Any-Particle Molecular Orbital (APMO) approach [J. Romero, E. Posada, R. Flores-Moreno, and A. Reyes, J. Chem. Phys. 137, 074105 (2012)]. The generalized any particle molecular orbital propagator theory (APMO/PT) was implemented in its quasiparticle second order version in the LOWDIN code and was applied to calculate nuclear quantum effects in electron binding energies and proton binding energies in molecular systems [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes, and R. Flores-Moreno, J. Chem. Phys. 138, 194108 (2013)]. In this work, we present the derivation of third order quasiparticle APMO/PT methods and we apply them to calculate positron binding energies (PBEs) of atoms and molecules. We calculated the PBEs of anions and some diatomic molecules using the second order, third order, and renormalized third order quasiparticle APMO/PT approaches and compared our results with those previously calculated employing configuration interaction (CI), explicitly correlated and quantum Montecarlo methodologies. We found that renormalized APMO/PT methods can achieve accuracies of ∼0.35 eV for anionic systems, compared to Full-CI results, and provide a quantitative description of positron binding to anionic and highly polar species. Third order APMO/PT approaches display considerable potential to study positron binding to large molecules because of the fifth power scaling with respect to the number of basis sets. In this regard, we present additional PBE calculations of some small polar organic molecules, amino acids and DNA nucleobases. We complement our numerical assessment with formal and numerical analyses of the treatment of electron-positron correlation within the quasiparticle propagator approach

  18. Quantum confinement effect and exciton binding energy of layered perovskite nanoplatelets

    Directory of Open Access Journals (Sweden)

    Qiang Wang

    2018-02-01

    Full Text Available We report the preparation of monolayer (n = 1, few-layer (n = 2–5 and 3D (n = ∞ organic lead bromide perovskite nanoplatelets (NPLs by tuning the molar ratio of methylammonium bromide (MABr and hexadecammonium bromide (HABr. The absorption spectrum of the monolayer (HA2PbBr4 perovskite NPLs shows about 138 nm blue shift from that of 3D MAPbBr3 perovskites, which is attributed to strong quantum confinement effect. We further investigate the two-photon photoluminescence (PL of the NPLs and measure the exciton binding energy of monolayer perovskite NPLs using linear absorption and two-photon PL excitation spectroscopy. The exciton binding energy of monolayer perovskite NPLs is about 218 meV, which is far larger than tens of meV in 3D lead halide perovskites.

  19. Impurity coupled to an artificial magnetic field in a Fermi gas in a ring trap

    Science.gov (United States)

    Ünal, F. Nur; Hetényi, B.; Oktel, M. Ã.-.

    2015-05-01

    The dynamics of a single impurity interacting with a many-particle background is one of the central problems of condensed-matter physics. Recent progress in ultracold-atom experiments makes it possible to control this dynamics by coupling an artificial gauge field specifically to the impurity. In this paper, we consider a narrow toroidal trap in which a Fermi gas is interacting with a single atom. We show that an external magnetic field coupled to the impurity is a versatile tool to probe the impurity dynamics. Using a Bethe ansatz, we calculate the eigenstates and corresponding energies exactly as a function of the flux through the trap. Adiabatic change of flux connects the ground state to excited states due to flux quantization. For repulsive interactions, the impurity disturbs the Fermi sea by dragging the fermions whose momentum matches the flux. This drag transfers momentum from the impurity to the background and increases the effective mass. The effective mass saturates to the total mass of the system for infinitely repulsive interactions. For attractive interactions, the drag again increases the effective mass which quickly saturates to twice the mass of a single particle as a dimer of the impurity and one fermion is formed. For excited states with momentum comparable to number of particles, effective mass shows a resonant behavior. We argue that standard tools in cold-atom experiments can be used to test these predictions.

  20. Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations

    Science.gov (United States)

    Mey, Antonia S. J. S.; Jiménez, Jordi Juárez; Michel, Julien

    2018-01-01

    The Drug Design Data Resource (D3R) consortium organises blinded challenges to address the latest advances in computational methods for ligand pose prediction, affinity ranking, and free energy calculations. Within the context of the second D3R Grand Challenge several blinded binding free energies predictions were made for two congeneric series of Farsenoid X Receptor (FXR) inhibitors with a semi-automated alchemical free energy calculation workflow featuring FESetup and SOMD software tools. Reasonable performance was observed in retrospective analyses of literature datasets. Nevertheless, blinded predictions on the full D3R datasets were poor due to difficulties encountered with the ranking of compounds that vary in their net-charge. Performance increased for predictions that were restricted to subsets of compounds carrying the same net-charge. Disclosure of X-ray crystallography derived binding modes maintained or improved the correlation with experiment in a subsequent rounds of predictions. The best performing protocols on D3R set1 and set2 were comparable or superior to predictions made on the basis of analysis of literature structure activity relationships (SAR)s only, and comparable or slightly inferior, to the best submissions from other groups.

  1. Measurement of Exciton Binding Energy of Monolayer WS2

    Science.gov (United States)

    Chen, Xi; Zhu, Bairen; Cui, Xiaodong

    Excitonic effects are prominent in monolayer crystal of transition metal dichalcogenides (TMDCs) because of spatial confinement and reduced Coulomb screening. Here we use linear differential transmission spectroscopy and two-photon photoluminescence excitation spectroscopy (TP-PLE) to measure the exciton binding energy of monolayer WS2. Peaks for excitonic absorptions of the direct gap located at K valley of the Brillouin zone and transitions from multiple points near Γ point of the Brillouin zone, as well as trion side band are shown in the linear absorption spectra of WS2. But there is no gap between distinct excitons and the continuum of the interband transitions. Strong electron-phonon scattering, overlap of excitons around Γ point and the transfer of the oscillator strength from interband continuum to exciton states make it difficult to resolve the electronic interband transition edge even down to 10K. The gap between excited states of the band-edge exciton and the single-particle band is probed by TP-PLE measurements. And the energy difference between 1s exciton and the single-particle gap gives the exciton binding energy of monolayer WS2 to be about 0.71eV. The work is supported by Area of excellency (AoE/P-04/08), CRF of Hong Kong Research Grant Council (HKU9/CRF/13G) and SRT on New Materials of The University of Hong Kong.

  2. Achieving improved ohmic confinement via impurity injection

    International Nuclear Information System (INIS)

    Bessenrodt-Weberpals, M.; Soeldner, F.X.

    1991-01-01

    Improved Ohmic Confinement (IOC) was obtained in ASDEX after a modification of the divertors that allowed a larger (deuterium and impurity) backflow from the divertor chamber. The quality of IOC depended crucially on the wall conditions, i.e. IOC was best for uncovered stainless steels walls and vanished with boronization. Furthermore, IOC was found only in deuterium discharges. These circumstances led to the idea that IOC correlates with the content of light impurities in the plasma. To substantiate this working hypothesis, we present observations in deuterium discharges with boronized wall conditions into which various impurities have been injected with the aim to induce IOC conditions. Firstly, the plasma behaviour in typical IOC discharges is characterized. Secondly, injection experiments with the low-Z impurities nitrogen and neon as well as with the high-Z impurities argon and krypton are discussed. Then, we concentrate on optimized neon puffing that yields the best confinement results which are similar to IOC conditions. Finally, these results are compared with eperiments in other tokamaks and some conclusions are drawn about the effects of the impurity puffing on both, the central and the edge plasma behaviour. (orig.)

  3. Impurity-related linear and nonlinear optical response in quantum-well wires with triangular cross section

    Energy Technology Data Exchange (ETDEWEB)

    Duque, C.A., E-mail: cduque@fisica.udea.edu.co [Instituto de Física, Universidad de Antioquia, AA 1226, Medellín (Colombia); Mora-Ramos, M.E. [Instituto de Física, Universidad de Antioquia, AA 1226, Medellín (Colombia); Facultad de Ciencias, Universidad Autónoma del Estado de Morelos, Ave. Universidad 1001, CP 62209, Cuernavaca, Morelos, México (Mexico); Kasapoglu, E.; Ungan, F.; Yesilgul, U. [Cumhuriyet University, Physics Department, 58140 Sivas (Turkey); Sakiroglu, S. [Dokuz Eylül University, Physics Department, 35160 Buca, İzmir (Turkey); Sari, H. [Cumhuriyet University, Physics Department, 58140 Sivas (Turkey); Sökmen, I. [Dokuz Eylül University, Physics Department, 35160 Buca, İzmir (Turkey)

    2013-11-15

    The 1s-like and 2p-like donor impurity energy states are studied in a semiconductor quantum wire of equilateral triangular cross section as functions of the impurity position and the geometrical size of the structure. Linear and nonlinear coefficients for the optical absorption and relative refractive index change associated with 1s→2p transitions are calculated for both the x-polarization and y-polarization of the incident light. The results show a mixed effect of redshift and blueshift depending on the location of the donor atom. Also, strong nonlinear contributions to the optical absorption coefficient are obtained for both polarizations in the on-center impurity case. -- Highlights: • The 1s- and 2p-like impurity states in triangular quantum-well wires. • Optical absorption and relative refractive index changes are calculated. • Redshift and blueshift in the optical structures depend on the donor position. • Strong nonlinear contributions to the absorption coefficient have been obtained.

  4. Experimental electron binding energies for thulium in different matrices

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Kovalík, Alojz; Filosofov, D. V.; Ryšavý, Miloš; Perevoshchikov, L. L.; Yushkevich, Yu. V.; Zbořil, M.

    2015-01-01

    Roč. 202, JUL (2015), s. 46-55 ISSN 0368-2048 R&D Projects: GA MŠk LG14004; GA ČR(CZ) GAP203/12/1896 Institutional support: RVO:61389005 Keywords : Tm-169 * (169)yb * atomic environment * electron binding energy * chemical shift * natural atomic level width Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.561, year: 2015

  5. Alpha particle diagnostics using impurity pellet injection (invited)

    International Nuclear Information System (INIS)

    Fisher, R.K.; McChesney, J.M.; Howald, A.W.; Parks, P.B.; Snipes, J.A.; Terry, J.L.; Marmar, E.S.; Zweben, S.J.; Medley, S.S.

    1992-01-01

    We have proposed using impurity pellet injection to measure the energy distribution of the fast confined alpha particles in a reacting plasma [R. K. Fisher et al., Fusion Technol. 13, 536 (1988)]. The ablation cloud surrounding the injected pellet is thick enough that an equilibrium fraction F ∞ 0 (E) of the incident alphas should be neutralized as they pass through the cloud. By observing neutrals created in the large spatial region of the cloud which is expected to be dominated by the heliumlike ionization state, e.g., Li + ions, we can determine the incident alpha distribution dn He 2+ /dE from the measured energy distribution of neutral helium atoms dn He 0 /dE using dn He 0 /dE = dn He 2+ /dE·F ∞ 0 (E,Li + ). Initial experiments were performed on the Texas Experimental Tokamak (TEXT) in which we compared pellet penetration with our impurity pellet ablation model [P. B. Parks et al., Nucl. Fusion 28, 477 (1988)], and measured the spatial distribution of various ionization states in carbon pellet clouds [R. K. Fisher et al., Rev. Sci. Instrum. 61, 3196 (1990)]. Experiments have recently begun on the Tokamak Fusion Test Reactor (TFTR) with the goal of measuring the alpha particle energy distribution during D--T operation in 1993--94. A series of preliminary experiments are planned to test the diagnostic concept. The first experiments will observe neutrals from beam-injected deuterium ions and the high energy 3 He tail produced during ion cyclotron (ICH) minority heating on TFTR interacting with the cloud. We will also monitor by line radiation the charge state distributions in lithium, boron, and carbon clouds

  6. Coulomb Impurity Problem of Graphene in Strong Coupling Regime in Magnetic Fields.

    Science.gov (United States)

    Kim, S C; Yang, S-R Eric

    2015-10-01

    We investigate the Coulomb impurity problem of graphene in strong coupling limit in the presence of magnetic fields. When the strength of the Coulomb potential is sufficiently strong the electron of the lowest energy boundstate of the n = 0 Landau level may fall to the center of the potential. To prevent this spurious effect the Coulomb potential must be regularized. The scaling function for the inverse probability density of this state at the center of the impurity potential is computed in the strong coupling regime. The dependence of the computed scaling function on the regularization parameter changes significantly as the strong coupling regime is approached.

  7. Influence of impurities on the crystallization of dextrose monohydrate

    Science.gov (United States)

    Markande, Abhay; Nezzal, Amale; Fitzpatrick, John; Aerts, Luc; Redl, Andreas

    2012-08-01

    The effects of impurities on dextrose monohydrate crystallization were investigated. Crystal nucleation and growth kinetics in the presence of impurities were studied using an in-line focused beam reflectance monitoring (FBRM) technique and an in-line process refractometer. Experimental data were obtained from runs carried out at different impurity levels between 4 and 11 wt% in the high dextrose equivalent (DE) syrup. It was found that impurities have no significant influence on the solubility of dextrose in water. However, impurities have a clear influence on the nucleation and growth kinetics of dextrose monohydrate crystallization. Nucleation and growth rate were favored by low levels of impurities in the syrup.

  8. Striped morphologies induced by magnetic impurities in d-wave superconductors

    International Nuclear Information System (INIS)

    Zuo Xianjun

    2011-01-01

    Research Highlights: → We investigate striped morphologies induced by magnetic impurities in d-wave superconductors (DSCs). → For the single-impurity and two-impurity cases, modulated checkerboard pattern and stripe-like structures are induced. → When more magnetic impurities are inserted, more complex modulated structures could be induced, including rectilinear and right-angled stripes and quantum-corral-like structures. → Impurities could induce complex striped morphologies in DSCs. - Abstract: We study striped morphologies induced by magnetic impurities in d-wave superconductors (DSCs) near optimal doping by self-consistently solving the Bogoliubov-de Gennes equations based on the t - t' - U - V model. For the single-impurity case, it is found that the stable ground state is a modulated checkerboard pattern. For the two-impurity case, the stripe-like structures in order parameters are induced due to the impurity-pinning effect. The modulations of DSC and charge orders share the same period of four lattice constants (4a), which is half the period of modulations in the coexisting spin order. Interestingly, when three or more impurities are inserted, the impurities could induce more complex striped morphologies due to quantum interference. Further experiments of magnetic impurity substitution in DSCs are expected to check these results.

  9. Simple method for determining binding energies of fullerene and complex atomic negative ions

    Science.gov (United States)

    Felfli, Zineb; Msezane, Alfred

    2017-04-01

    A robust potential which embeds fully the vital core polarization interaction has been used in the Regge pole method to explore low-energy electron scattering from C60, Eu and Nb through the total cross sections (TCSs) calculations. From the characteristic dramatically sharp resonances in the TCSs manifesting negative ion formation in these systems, we extracted the binding energies for the C60, Euand Nbanions they are found to be in outstanding agreement with the measured electron affinities of C60, Eu and Nb. Common among these considered systems, including the standard atomic Au is the formation of their ground state negative ions at the second Ramsauer-Townsend (R-T) minima of their TCSs. Indeed, this is a signature of all the fullerenes and complex atoms considered thus far. Shape resonances, R-T minima and binding energies of the resultant anions are presented. This work was supported by U.S. DOE, Basic Energy Sciences, Office of Energy Research.

  10. Core electron binding energy shifts of AlBr3 and Al2Br6 vapor

    International Nuclear Information System (INIS)

    Mueller, Astrid M.; Plenge, Juergen; Leone, Stephen R.; Canton, Sophie E.; Rude, Bruce S.; Bozek, John D.

    2006-01-01

    The Al 2p and Br 3d inner-shell photoelectron spectra of aluminum tribromide monomer and dimer vapor were measured at 90 and 95 eV photon energy, respectively, to determine the core electron binding energies of the atoms in the two molecular species. While AlBr 3 has three identical Br atoms, Al 2 Br 6 exhibits four terminal and two bridging Br atoms. The species are identified by their distinct valence photoelectron spectra. Comparison of the observed Al 2p 1/2 and Al 2p 3/2 electron binding energies of AlBr 3 with those of Al 2 Br 6 shows that there is a chemical shift of (0.15 ± 0.03) eV to lower energy in the dimer. In Al 2 Br 6 , an assignment is proposed in which the Br 3d 3/2 and Br 3d 5/2 binding energies of terminal Br atoms are (1.18 ± 0.03) eV lower than those of bridging Br atoms. This assignment assumes that both types of Br atoms have similar cross-sections for ionization. With this result, the Br 3d 3/2 and Br 3d 5/2 binding energies of Br atoms in AlBr 3 are (0.81 ± 0.03) eV lower than those of bridging Br atoms of the dimer but (0.37 ± 0.03) eV higher than those of terminal Br atoms of the dimer. The obtained chemical shifts are considered in terms of the binding relations and electron density distributions in both molecules. Chemical shifts that are larger than a few hundred millielectron volts, as observed in the Al 2 Br 6 /AlBr 3 system, offer potential to study the dissociation dynamics of the dimer in a femtosecond visible or ultraviolet-pump/XUV-probe experiment

  11. The effects of the impurity distribution on the electrical and optical properties of Cr2+:ZnSe nanowires: First-principles study

    Directory of Open Access Journals (Sweden)

    Shenyu Dai

    2018-03-01

    Full Text Available The structural, electrical and mid-infrared optical properties of wurtzite structured ZnSe nanowires with different Chromium impurity distribution are investigated using first-principles calculation based on density-functional theory (DFT. The formation energies have been calculated to study the relative stabilities of different Cr doping positions. It is shown that when the Cr doping position shifted from the center to the edge, the splitting energy between 5T2 and 5E levels of Cr d-orbitals is decreased and a redshift is observed in the calculated infrared absorption spectra. A probable reason for these effects of the impurity distribution is discussed. Keywords: First-principles, Nanowires, Impurity distribution, Cr-doped ZnSe

  12. Impurity screening of scrape-off plasma in a tokamak

    International Nuclear Information System (INIS)

    Kishimoto, Hiroshi; Tani, Keiji; Nakamura, Hiroo

    1981-11-01

    Impurity screening effect of a scrape-off layer has been studied in a tokamak, based on a simple model of wall-released impurity behavior. Wall-sputtered impurities are stopped effectively by the scrape-off plasma for a medium-Z or high-Z wall system while major part of impurities enters the main plasma in a low-Z wall system. The screening becomes inefficient with increase of scrape-off plasma temperature. Successive multiplication of recycling impurities in the scrape-off layer is large for a high-Z wall and is enhanced by a rise of scrape-off plasma temperature. The stability of plasma-wall interaction is determined by a multiplication factor of recycling impurities. (author)

  13. Observation of impurity accumulation and concurrent impurity influx in PBX

    International Nuclear Information System (INIS)

    Sesnic, S.S.; Fonck, R.J.; Ida, K.; Couture, P.; Kaita, R.; Kaye, S.; Kugel, H.; LeBlanc, B.; Okabayashi, M.; Paul, S.; Powell, E.T.; Reusch, M.; Takahashi, H.; Gammel, G.; Morris, W.

    1987-01-01

    Impurity studies in L- and H-mode discharges in PBX have shown that both types of discharges can evolve into either an impurity accumulative or nonaccumulative case. In a typical accumulative discharge, Z eff peaks in the center to values of about 5. The central metallic densities can be high, n met /n e ≅ 0.01, resulting in central radiated power densities in excess of 1 W/cm 3 , consistent with bolometric estimates. The radial profiles of metals obtained independently from the line radiation in the soft X-ray and the VUV regions are very peaked. Concurrent with the peaking, an increase in the impurity influx coming from the edge of the plasma is observed. At the beginning of the accumulation phase the inward particle flux for titanium has values of 6x10 10 and 10x10 10 particles/cm 2 s at minor radii of 6 and 17 cm. At the end of the accumulation phase, this particle flux is strongly increased to values of 3x10 12 and 1x10 12 particles/cm 2 s. This increased flux is mainly due to influx from the edge of the plasma and to a lesser extent due to increased convective transport. Using the measured particle flux, an estimate of the diffusion coefficient D and the convective velocity v is obtained. (orig.)

  14. Impurity incorporation, deposition kinetics, and microstructural evolution in sputtered Ta films

    Science.gov (United States)

    Whitacre, Jay Fredric

    There is an increasing need to control the microstructure in thin sputtered Ta films for application as high-temperature coatings or diffusion barriers in microelectronic interconnect structures. To this end, the relationship between impurity incorporation, deposition kinetics, and microstructural evolution was examined for room-temperature low growth rate DC magnetron sputtered Ta films. Impurity levels present during deposition were controlled by pumping the chamber to various base pressures before growth. Ar pressures ranging from 2 to 20 mTorr were used to create contrasting kinetic environments in the sputter gas. This affected both the distribution of adatom kinetic energies at the substrate as well as the rate of impurity desorption from the chamber walls: at higher Ar pressures adatoms has lower kinetic energies, and there was an increase in impurity concentration. X-ray diffraction, high-resolution transmission electron microscopy (HREM), transmission electron diffraction (TED), scanning electron microscopy (SEM), secondary ion mass spectrometry (SIMS), and x-ray photoelectron. spectroscopy (XPS) were used to examine film crystallography, microstructure, and composition. A novel laboratory-based in-situ x-ray diffractometer was constructed. This new set-up allowed for the direct observation of microstructural evolution during growth. Films deposited at increasingly higher Ar pressures displayed a systematic decrease in grain size and degree of texturing, while surface morphology was found to vary from a nearly flat surface to a rough surface with several length scales of organization. In-situ x-ray results showed that the rate of texture evolution was found to be much higher in films grown using lower Ar pressures. These effects were studied in films less than 200 A thick using high resolution x-ray diffraction in conjunction with a synchrotron light source (SSRL B.L. 7-2). Films grown using higher Ar pressures (above 10 mTorr) with a pre-growth base

  15. Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

    Science.gov (United States)

    Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

    2013-08-15

    Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

  16. Impurity induced resistivity upturns in underdoped cuprates

    Energy Technology Data Exchange (ETDEWEB)

    Das, Nabyendu, E-mail: nabyendudas@gmail.com; Singh, Navinder

    2016-01-28

    Impurity induced low temperature upturns in both the ab-plane and the c-axis dc-resistivities of cuprates in the pseudogap state have been observed in experiments. We provide an explanation of this phenomenon by incorporating impurity scattering of the charge carriers within a phenomenological model proposed by Yang, Rice and Zhang. The scattering between charge carriers and the impurity atom is considered within the lowest order Born approximation. Resistivity is calculated within Kubo formula using the impurity renormalized spectral functions. Using physical parameters for cuprates, we describe qualitative features of the upturn phenomena and its doping evolution that coincides with the experimental findings. We stress that this effect is largely due to the strong electronic correlations.

  17. Impurity induced resistivity upturns in underdoped cuprates

    International Nuclear Information System (INIS)

    Das, Nabyendu; Singh, Navinder

    2016-01-01

    Impurity induced low temperature upturns in both the ab-plane and the c-axis dc-resistivities of cuprates in the pseudogap state have been observed in experiments. We provide an explanation of this phenomenon by incorporating impurity scattering of the charge carriers within a phenomenological model proposed by Yang, Rice and Zhang. The scattering between charge carriers and the impurity atom is considered within the lowest order Born approximation. Resistivity is calculated within Kubo formula using the impurity renormalized spectral functions. Using physical parameters for cuprates, we describe qualitative features of the upturn phenomena and its doping evolution that coincides with the experimental findings. We stress that this effect is largely due to the strong electronic correlations.

  18. Low Z impurity transport in tokamaks. [Neoclassical transport theory

    Energy Technology Data Exchange (ETDEWEB)

    Hawryluk, R.J.; Suckewer, S.; Hirshman, S.P.

    1978-10-01

    Low Z impurity transport in tokamaks was simulated with a one-dimensional impurity transport model including both neoclassical and anomalous transport. The neoclassical fluxes are due to collisions between the background plasma and impurity ions as well as collisions between the various ionization states. The evaluation of the neoclassical fluxes takes into account the different collisionality regimes of the background plasma and the impurity ions. A limiter scrapeoff model is used to define the boundary conditions for the impurity ions in the plasma periphery. In order to account for the spectroscopic measurements of power radiated by the lower ionization states, fluxes due to anomalous transport are included. The sensitivity of the results to uncertainties in rate coefficients and plasma parameters in the periphery are investigated. The implications of the transport model for spectroscopic evaluation of impurity concentrations, impurity fluxes, and radiated power from line emission measurements are discussed.

  19. Donor impurity-related photoionization cross section in GaAs cone-like quantum dots under applied electric field

    Science.gov (United States)

    Iqraoun, E.; Sali, A.; Rezzouk, A.; Feddi, E.; Dujardin, F.; Mora-Ramos, M. E.; Duque, C. A.

    2017-06-01

    The donor impurity-related electron states in GaAs cone-like quantum dots under the influence of an externally applied static electric field are theoretically investigated. Calculations are performed within the effective mass and parabolic band approximations, using the variational procedure to include the electron-impurity correlation effects. The uncorrelated Schrödinger-like electron states are obtained in quasi-analytical form and the entire electron-impurity correlated states are used to calculate the photoionisation cross section. Results for the electron state energies and the photoionisation cross section are reported as functions of the main geometrical parameters of the cone-like structures as well as of the electric field strength.

  20. Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method.

    Science.gov (United States)

    Ngo, Son Tung; Mai, Binh Khanh; Hiep, Dinh Minh; Li, Mai Suan

    2015-10-01

    The binding mechanism of AC1NX476 to HIV-1 protease wild type and mutations was studied by the docking and molecular dynamics simulations. The binding free energy was calculated using the double-annihilation binding free energy method. It is shown that the binding affinity of AC1NX476 to wild type is higher than not only ritonavir but also darunavir, making AC1NX476 become attractive candidate for HIV treatment. Our theoretical results are in excellent agreement with the experimental data as the correlation coefficient between calculated and experimentally measured binding free energies R = 0.993. Residues Asp25-A, Asp29-A, Asp30-A, Ile47-A, Gly48-A, and Val50-A from chain A, and Asp25-B from chain B play a crucial role in the ligand binding. The mutations were found to reduce the receptor-ligand interaction by widening the binding cavity, and the binding propensity is mainly driven by the van der Waals interaction. Our finding may be useful for designing potential drugs to combat with HIV. © 2015 John Wiley & Sons A/S.

  1. Light impurity production in tokamaks

    International Nuclear Information System (INIS)

    Philipps, V.; Vietzke, E.; Erdweg, M.

    1989-01-01

    A review is given of the different erosion processes of carbon materials with special emphasis on conditions relevant to plasma surface interactions. New results on the chemical erosion and radiation enhanced sublimation of boron-carbon layers are presented. The chemical hydrocarbon formation produced by the interaction of the TEXTOR scrape-off plasma with a carbon target has been investigated up to temperatures of 1500K using a Sniffer probe. The chemical interaction of the plasma with the carbon walls in TEXTOR is also analysed by measuring the hydrocarbon and CO and CO 2 partial pressures built up on the surrounding walls during the discharges. The recycling of oxygen impurities in an all carbon surrounding occurs predominantly in the form of CO and Co 2 molecules and the analysis of both neutral pressures during the discharges has been used as an additional diagnostic for the oxygen impurity situation in TEXTOR. These data are discussed in view of spectroscopic measurements on the influx of carbon and oxygen atoms from the walls and impurity line radiation. CD-band spectroscopy in addition is employed to identify the hydrocarbon chemical carbon erosion. Our present understanding of the oxygen impurity recycling and the oxygen sources are described. Particle induced release of CO molecules from the entire first wall is believed to be the dominant influx process of oxygen in the SOL of plasmas with carbon facing materials. The influence of coating the TEXTOR first wall with a boron-carbon film (B/C ≅1) on the light impurity behaviour is shown. (author)

  2. Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein-Ligand Binding Free Energy.

    Science.gov (United States)

    Duan, Lili; Liu, Xiao; Zhang, John Z H

    2016-05-04

    Efficient and reliable calculation of protein-ligand binding free energy is a grand challenge in computational biology and is of critical importance in drug design and many other molecular recognition problems. The main challenge lies in the calculation of entropic contribution to protein-ligand binding or interaction systems. In this report, we present a new interaction entropy method which is theoretically rigorous, computationally efficient, and numerically reliable for calculating entropic contribution to free energy in protein-ligand binding and other interaction processes. Drastically different from the widely employed but extremely expensive normal mode method for calculating entropy change in protein-ligand binding, the new method calculates the entropic component (interaction entropy or -TΔS) of the binding free energy directly from molecular dynamics simulation without any extra computational cost. Extensive study of over a dozen randomly selected protein-ligand binding systems demonstrated that this interaction entropy method is both computationally efficient and numerically reliable and is vastly superior to the standard normal mode approach. This interaction entropy paradigm introduces a novel and intuitive conceptual understanding of the entropic effect in protein-ligand binding and other general interaction systems as well as a practical method for highly efficient calculation of this effect.

  3. Control Strategy for Small Molecule Impurities in Antibody-Drug Conjugates.

    Science.gov (United States)

    Gong, Hai H; Ihle, Nathan; Jones, Michael T; Kelly, Kathleen; Kott, Laila; Raglione, Thomas; Whitlock, Scott; Zhang, Qunying; Zheng, Jie

    2018-04-01

    Antibody-drug conjugates (ADCs) are an emerging class of biopharmaceuticals. As such, there are no specific guidelines addressing impurity limits and qualification requirements. The current ICH guidelines on impurities, Q3A (Impurities in New Drug Substances), Q3B (Impurities in New Drug Products), and Q6B (Specifications: Test Procedures and Acceptance Criteria for Biotechnological/Biological Products) do not adequately address how to assess small molecule impurities in ADCs. The International Consortium for Innovation and Quality in Pharmaceutical Development (IQ) formed an impurities working group (IWG) to discuss this issue. This white paper presents a strategy for evaluating the impact of small molecule impurities in ADCs. This strategy suggests a science-based approach that can be applied to the design of control systems for ADC therapeutics. The key principles that form the basis for this strategy include the significant difference in molecular weights between small molecule impurities and the ADC, the conjugation potential of the small molecule impurities, and the typical dosing concentrations and dosing schedule. The result is that exposure to small impurities in ADCs is so low as to often pose little or no significant safety risk.

  4. Impurity transport in internal transport barrier discharges on JET

    International Nuclear Information System (INIS)

    Dux, R.

    2002-01-01

    In JET plasmas with internal transport barrier (ITB) the behaviour of metallic and low-Z impurities (C, Ne) was investigated. In ITB discharges with reversed shear, the metallic impurities accumulate in cases with too strong peaking of the density profile, while the concentration of low-Z elements C and Ne is only mildly peaked. The accumulation might be so strong, that the central radiation approximately equals the central heating power followed by a radiative collapse of the transport barrier. The radial location with strong impurity gradients (convective barrier) was identified to be situated inside (not at!) the heat flux barrier. Calculations of neo-classical transport were performed for these discharges, including impurity-impurity collisions. It was found, that the observed Z-dependence of the impurity peaking and the location of the impurity 'barrier' can be explained with neo-classical transport. ITB discharges with monotonic shear show less inward convection and seem to be advantageous with respect to plasma purity. (author)

  5. Shedding Light on the EOS-Gravity Degeneracy and Constraining the Nuclear Symmetry Energy from the Gravitational Binding Energy of Neutron Stars

    Directory of Open Access Journals (Sweden)

    He Xiao-Tao

    2016-01-01

    Full Text Available A thorough understanding of properties of neutron stars requires both a reliable knowledge of the equation of state (EOS of super-dense nuclear matter and the strong-field gravity theories simultaneously. To provide information that may help break this EOS-gravity degeneracy, we investigate effects of nuclear symmetry energy on the gravitational binding energy of neutron stars within GR and the scalar-tensor subset of alternative gravity models. We focus on effects of the slope L of nuclear symmetry energy at saturation density and the high-density behavior of nuclear symmetry energy. We find that the variation of either the density slope L or the high-density behavior of nuclear symmetry energy leads to large changes in the binding energy of neutron stars. The difference in predictions using the GR and the scalar-tensor theory appears only for massive neutron stars, and even then is significantly smaller than the difference resulting from variations in the symmetry energy.

  6. Numerical studies of impurities in fusion plasmas

    International Nuclear Information System (INIS)

    Hulse, R.A.

    1982-09-01

    The coupled partial differential equations used to describe the behavior of impurity ions in magnetically confined controlled fusion plasmas require numerical solution for cases of practical interest. Computer codes developed for impurity modeling at the Princeton Plasma Physics Laboratory are used as examples of the types of codes employed for this purpose. These codes solve for the impurity ionization state densities and associated radiation rates using atomic physics appropriate for these low-density, high-temperature plasmas. The simpler codes solve local equations in zero spatial dimensions while more complex cases require codes which explicitly include transport of the impurity ions simultaneously with the atomic processes of ionization and recombination. Typical applications are discussed and computational results are presented for selected cases of interest

  7. Impurity study of TMX using ultraviolet spectroscopy

    International Nuclear Information System (INIS)

    Allen, S.L.; Strand, O.T.; Moos, H.W.; Fortner, R.J.; Nash, T.J.; Dietrich, D.D.

    1981-01-01

    An extreme ultraviolet (EUV) study of the emissions from intrinsic and injected impurities in TMX is presented. Two survey spectrographs were used to determine that the major impurities present were oxygen, nitrogen, carbon, and titanium. Three absolutely-calibrated monochromators were used to measure the time histories and radial profiles of these impurity emissions in the central cell and each plug. Two of these instruments were capable of obtaining radial profiles as a function of time in a single shot

  8. Multiscaling Dynamics of Impurity Transport in Drift-Wave Turbulence

    International Nuclear Information System (INIS)

    Futatani, S.; Benkadda, S.; Nakamura, Y.; Kondo, K.

    2008-01-01

    Intermittency effects and the associated multiscaling spectrum of exponents are investigated for impurities advection in tokamak edge plasmas. The two-dimensional Hasagawa-Wakatani model of resistive drift-wave turbulence is used as a paradigm to describe edge tokamak turbulence. Impurities are considered as a passive scalar advected by the plasma turbulent flow. The use of the extended self-similarity technique shows that the structure function relative scaling exponent of impurity density and vorticity follows the She-Leveque model. This confirms the intermittent character of the impurities advection in the turbulent plasma flow and suggests that impurities are advected by vorticity filaments

  9. Toroidal asymmetries in divertor impurity influxes in NSTX

    Directory of Open Access Journals (Sweden)

    F. Scotti

    2017-08-01

    Full Text Available Toroidal asymmetries in divertor carbon and lithium influxes were observed in NSTX, due to toroidal differences in surface composition, tile leading edges, externally-applied three-dimensional (3D fields and toroidally-localized edge plasma modifications due to radio frequency heating. Understanding toroidal asymmetries in impurity influxes is critical for the evaluation of total impurity sources, often inferred from measurements with a limited toroidal coverage. The toroidally-asymmetric lithium deposition induced asymmetries in divertor lithium influxes. Enhanced impurity influxes at the leading edge of divertor tiles were the main cause of carbon toroidal asymmetries and were enhanced during edge localized modes. Externally-applied 3D fields led to strike point splitting and helical lobes observed in divertor impurity emission, but marginal changes to the toroidally-averaged impurity influxes. Power coupled to the scrape-off layer SOL plasma during radio frequency (RF heating of H-mode discharges enhanced impurity influxes along the non-axisymmetric divertor footprint of flux tubes connecting to plasma in front of the RF antenna.

  10. Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.

    Science.gov (United States)

    Deng, Nanjie; Flynn, William F; Xia, Junchao; Vijayan, R S K; Zhang, Baofeng; He, Peng; Mentes, Ahmet; Gallicchio, Emilio; Levy, Ronald M

    2016-09-01

    We describe binding free energy calculations in the D3R Grand Challenge 2015 for blind prediction of the binding affinities of 180 ligands to Hsp90. The present D3R challenge was built around experimental datasets involving Heat shock protein (Hsp) 90, an ATP-dependent molecular chaperone which is an important anticancer drug target. The Hsp90 ATP binding site is known to be a challenging target for accurate calculations of ligand binding affinities because of the ligand-dependent conformational changes in the binding site, the presence of ordered waters and the broad chemical diversity of ligands that can bind at this site. Our primary focus here is to distinguish binders from nonbinders. Large scale absolute binding free energy calculations that cover over 3000 protein-ligand complexes were performed using the BEDAM method starting from docked structures generated by Glide docking. Although the ligand dataset in this study resembles an intermediate to late stage lead optimization project while the BEDAM method is mainly developed for early stage virtual screening of hit molecules, the BEDAM binding free energy scoring has resulted in a moderate enrichment of ligand screening against this challenging drug target. Results show that, using a statistical mechanics based free energy method like BEDAM starting from docked poses offers better enrichment than classical docking scoring functions and rescoring methods like Prime MM-GBSA for the Hsp90 data set in this blind challenge. Importantly, among the three methods tested here, only the mean value of the BEDAM binding free energy scores is able to separate the large group of binders from the small group of nonbinders with a gap of 2.4 kcal/mol. None of the three methods that we have tested provided accurate ranking of the affinities of the 147 active compounds. We discuss the possible sources of errors in the binding free energy calculations. The study suggests that BEDAM can be used strategically to discriminate

  11. Plasma-wall impurity experiments in ISX-A

    International Nuclear Information System (INIS)

    Colchin, R.J.; Bush, C.E.; Edmonds, P.H.

    1978-08-01

    The ISX-A was a tokamak designed for studying plasma-wall interactions and plasma impurities. It fulfilled this role quite well, producing reliable and reproducible plasmas which had currents up to 175 kA and energy containment times up to 30 msec. With discharge precleaning, Z/sub eff/ was as low as 1.6; with titanium evaporation, Z/sub eff/ approached 1.0. Values of Z/sub eff/ greater than or equal to 2.0 were found to be proportional to residual impurity gases in the vacuum system immediately following a discharge. However, there was no clear dependence of Z/sub eff/ on base pressure. Stainless steel limiters were used in most of the ISX-A experiments. When carbon limiters were introduced into the vacuum system, Z/sub eff/ increased to 5.6. After twelve days of cleanup with tokamak discharges, during which time Z/sub eff/ steadily decreased, the carbon limiters tended to give slightly higher values of Z/sub eff/ than stainless steel limiters. Injection of less than 10 16 atoms of tungsten into discharges caused the power incident on the wall to double and the electron temperature profile to become hollow

  12. Influence of host matrices on krypton electron binding energies and KLL Auger transition energies

    Czech Academy of Sciences Publication Activity Database

    Inoyatov, A. K.; Perevoshchikov, L. L.; Kovalík, Alojz; Filosofov, D. V.; Yushkevich, Yu. V.; Ryšavý, Miloš; Lee, B. Q.; Kibédi, T.; Stuchbery, A. E.; Zhdanov, V. S.

    2014-01-01

    Roč. 197, DEC (2014), s. 64-71 ISSN 0368-2048 R&D Projects: GA ČR(CZ) GAP203/12/1896; GA MŠk LG14004 Institutional support: RVO:61389005 Keywords : Kr-83 * Rb-83 * Sr-83 * electron binding energy * KLL transitions * natural atomic level width * multiconfiguration Dirac-Fock calculations Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.436, year: 2014

  13. Impurity scattering in unconventional density waves: non-crossing approximation for arbitrary scattering rate

    International Nuclear Information System (INIS)

    Vanyolos, Andras; Dora, Balazs; Maki, Kazumi; Virosztek, Attila

    2007-01-01

    We present a detailed theoretical study on the thermodynamic properties of impure quasi-one-dimensional unconventional charge and spin density waves in the framework of mean-field theory. The impurities are of the ordinary non-magnetic type. Making use of the full self-energy that takes into account all ladder- and rainbow-type diagrams, we are able to calculate the relevant low temperature quantities for arbitrary scattering rates. These are the density of states, specific heat and the shift in the chemical potential. Our results therefore cover the whole parameter space: they include both the self-consistent Born and the resonant unitary limits, and most importantly give exact results in between

  14. Donor states in a semimagnetic Cd1 -xinMnxin Te /Cd1 -xoutMnxout Te Double Quantum Well

    Science.gov (United States)

    Kalpana, Panneer Selvam; Nithiananthi, Perumal; Jayakumar, Kalyanasundaram

    2017-02-01

    The theoretical investigation has been carried out on the binding energy of donor associated with the electrons confined in a Cd1 -xinMnxin Te /Cd1 -xoutMnxout Te Double Quantum Well (DQW) as a function of central barrier width for various well dimensions and impurity locations in the barrier and the well. The magnetic field can act as a tool to continuously change the interwell coupling inside this DQW systems and its effect on donor binding has also been studied. Moreover, the polaronic corrections, which is due to the strong exchange interaction between the magnetic moment of Mn2+ ion and the spin of the confined carrier, to the binding energy of the hydrogenic donor impurity has also been estimated with and without the application of magnetic field. The binding energy of the donor impurity is determined by solving the Schrodinger equation variationally in the effective mass approximation and the effect due to Bound Magnetic Polaron (BMP) is included using mean field theory with the modified Brillouin function. The results are reported and discussed.

  15. On impurity handling in high performance stellarator/heliotron plasmas

    International Nuclear Information System (INIS)

    Burhenn, R.; Feng, Y.; Ida, K.

    2008-10-01

    The Large Helical Device (LHD) and Wendelstein 7-X (W7-X, under construction) are experiments specially designed to demonstrate long pulse (quasi steady-state) operation, which is an intrinsic property of Stellarators and Heliotrons. Significant progress was made in establishment of high performance plasmas. A crucial point is the increasing impurity confinement towards high density as observed at several machines (TJ-II, W7-AS, LHD) which can lead to impurity accumulation and early pulse termination by radiation collapse at high density. In addition, theoretical predictions for non-axisymmetric configurations prognosticate the absence of impurity screening by ion temperature gradients in standard ion root plasmas. Nevertheless, scenarios were found where impurity accumulation was successfully avoided in LHD and/or W7-AS by the onset of drag forces in the high density and low temperature scrape-off-layer, the generation of magnetic islands at the plasma boundary and to a certain degree also by ELMs, flushing out impurities and reducing the net-impurity influx into the core. Additionally, a reduction of impurity core confinement was observed in the W7-AS High Density H-mode (HDH) regime and by application of sufficient ECRH heating power. The exploration of such purification mechanisms is a demanding task for successful steady-state operation. The impurity transport at the plasma edge/SOL was identified to play a major role for the global impurity behaviour in addition to the core confinement. (author)

  16. Methane impurity production in the fusion reactor environment

    International Nuclear Information System (INIS)

    Dawson, P.T.

    1984-11-01

    Fusion requires temperatures of the order of 10 8 degrees C. In order to attain the required temperature it will be essential to minimise the energy losses from the plasma. Impurities are a major cause of plasma cooling. Ionization of impurity species in the plasma leads to a subsequent decay and emission of radiation. The most common low Z contaminants to be consideed are water and methane produced by reaction of hydrogen isotopes with oxygen and carbon. This review focuses on the methane production problem. We will be concerned with the sources of carbon in the reactor and also with the reactivity of carbon with hydrogen molecules, atoms and ions and the synergistic effects which can arise from coincident fluxes of electrons and photons and the effects of radiation-induced damage of the materials involved. While the reactor first wall will provide the most hostile environment for methane producton, most of the reactions discussed can occur in breeder blankets and also in other tritium facilities such as fuel handling, purification and storage facilities

  17. Recent trends in the impurity profile of pharmaceuticals

    Directory of Open Access Journals (Sweden)

    Kavita Pilaniya

    2010-01-01

    Full Text Available Various regulatory authorities such as the International Conference on Harmonization (ICH, the United States Food and Drug administration (FDA, and the Canadian Drug and Health Agency (CDHA are emphasizing on the purity requirements and the identification of impurities in Active Pharmaceutical Ingredients (APIs. The various sources of impurity in pharmaceutical products are - reagents, heavy metals, ligands, catalysts, other materials like filter aids, charcoal, and the like, degraded end products obtained during \\ after manufacturing of bulk drugs from hydrolysis, photolytic cleavage, oxidative degradation, decarboxylation, enantiomeric impurity, and so on. The different pharmacopoeias such as the British Pharmacopoeia, United State Pharmacopoeia, and Indian Pharmacopoeia are slowly incorporating limits to allowable levels of impurities present in APIs or formulations. Various methods are used to isolate and characterize impurities in pharmaceuticals, such as, capillary electrophoresis, electron paramagnetic resonance, gas-liquid chromatography, gravimetric analysis, high performance liquid chromatography, solid-phase extraction methods, liquid-liquid extraction method, Ultraviolet Spectrometry, infrared spectroscopy, supercritical fluid extraction column chromatography, mass spectrometry, Nuclear magnetic resonance (NMR spectroscopy, and RAMAN spectroscopy. Among all hyphenated techniques, the most exploited techniques for impurity profiling of drugs are Liquid Chromatography (LC-Mass Spectroscopy (MS, LC-NMR, LC-NMR-MS, GC-MS, and LC-MS. This reveals the need and scope of impurity profiling of drugs in pharmaceutical research.

  18. Intermodulation distortion and surface resistance in impurity-doped YBCO and MgB{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Agassi, Y.D. [Naval Surface Warfare Center, Carderock Division, Bethesda, MD 20817 (United States); Oates, D.E., E-mail: oates@ll.mit.edu [MIT-Lincoln Laboratory, Lexington, MA 02420 (United States)

    2014-11-15

    Highlights: • Calculations of impurity-doping effects on surface resistance and intermodulation distortion. • The calculations are compared with previously published measurements in YBCO and MgB{sub 2}. • Excellent agreement between calculations and experiments are shown. • The effects of the symmetry of the energy gap are presented and discussed. - Abstract: Calculations of the microwave intermodulation distortion (IMD) and surface resistance of impurity-doped YBCO, MgB{sub 2} and Nb are presented. These are qualitatively distinct superconductors due to their energy-gap symmetries, d-wave (ℓ = 2), i-wave (ℓ = 6) and s-wave (ℓ = 0), respectively. The calculations are compared with previously published IMD and surface-resistance measurements of impurity-doped YBCO and Nb. The agreement between the data and fitted calculations is excellent in all cases. In the absence of IMD and surface-resistance measurements for doped MgB{sub 2}, we present representative predictions. The calculations are based on a Green’s-function approach that yields analytical expressions for the penetration depth and the nonlinear kernel in the constitutive relation. This penetration-depth expression reproduces the measured T{sup 2} low-temperature variation for doped superconductors and the surface-resistance reduction over that of the pure material. Regarding the IMD in superconductors with a nodal energy gap, the effect of doping is to enhance its magnitude and suppress its low-temperature 1/T{sup 2} divergence predicted by the nonlinear Meissner effect.

  19. Striped morphologies induced by magnetic impurities in d-wave superconductors

    Science.gov (United States)

    Zuo, Xian-Jun

    2011-05-01

    We study striped morphologies induced by magnetic impurities in d-wave superconductors (DSCs) near optimal doping by self-consistently solving the Bogoliubov-de Gennes equations based on the t - t‧ - U - V model. For the single-impurity case, it is found that the stable ground state is a modulated checkerboard pattern. For the two-impurity case, the stripe-like structures in order parameters are induced due to the impurity-pinning effect. The modulations of DSC and charge orders share the same period of four lattice constants (4 a), which is half the period of modulations in the coexisting spin order. Interestingly, when three or more impurities are inserted, the impurities could induce more complex striped morphologies due to quantum interference. Further experiments of magnetic impurity substitution in DSCs are expected to check these results.

  20. Theoretical study of the dependence of single impurity Anderson model on various parameters within distributional exact diagonalization method

    Science.gov (United States)

    Syaina, L. P.; Majidi, M. A.

    2018-04-01

    Single impurity Anderson model describes a system consisting of non-interacting conduction electrons coupled with a localized orbital having strongly interacting electrons at a particular site. This model has been proven successful to explain the phenomenon of metal-insulator transition through Anderson localization. Despite the well-understood behaviors of the model, little has been explored theoretically on how the model properties gradually evolve as functions of hybridization parameter, interaction energy, impurity concentration, and temperature. Here, we propose to do a theoretical study on those aspects of a single impurity Anderson model using the distributional exact diagonalization method. We solve the model Hamiltonian by randomly generating sampling distribution of some conducting electron energy levels with various number of occupying electrons. The resulting eigenvalues and eigenstates are then used to define the local single-particle Green function for each sampled electron energy distribution using Lehmann representation. Later, we extract the corresponding self-energy of each distribution, then average over all the distributions and construct the local Green function of the system to calculate the density of states. We repeat this procedure for various values of those controllable parameters, and discuss our results in connection with the criteria of the occurrence of metal-insulator transition in this system.

  1. Monte Carlo method for magnetic impurities in metals

    Science.gov (United States)

    Hirsch, J. E.; Fye, R. M.

    1986-01-01

    The paper discusses a Monte Carlo algorithm to study properties of dilute magnetic alloys; the method can treat a small number of magnetic impurities interacting wiith the conduction electrons in a metal. Results for the susceptibility of a single Anderson impurity in the symmetric case show the expected universal behavior at low temperatures. Some results for two Anderson impurities are also discussed.

  2. Influence of radiative processes on the ignition of deuterium–tritium plasma containing inactive impurities

    Energy Technology Data Exchange (ETDEWEB)

    Gus’kov, S. Yu., E-mail: guskov@sci.lebedev.ru [Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation); Sherman, V. E. [Peter the Great St. Petersburg Polytechnic University (Russian Federation)

    2016-08-15

    The degree of influence of radiative processes on the ignition of deuterium–tritium (DT) plasma has been theoretically studied as dependent on the content of inactive impurities in plasma. The analytic criterion of plasma ignition in inertial confinement fusion (ICF) targets is modified taking into account the absorption of intrinsic radiation from plasma in the ignition region. The influence of radiative processes on the DT plasma ignition has been analytically and numerically studied for plasma that contains a significant fraction of inactive impurities either as a result of DT fuel mixing with ICF target ablator material or as a result of using light metal DT-hydrides as solid noncryogenic fuel. It has been shown that the effect of the absorption of intrinsic radiation leads to lower impurity-induced increase in the ignition energy as compared to that calculated in the approximation of optically transparent ignition region.

  3. Structure-based prediction of free energy changes of binding of PTP1B inhibitors

    Science.gov (United States)

    Wang, Jing; Ling Chan, Shek; Ramnarayan, Kal

    2003-08-01

    The goals were (1) to understand the driving forces in the binding of small molecule inhibitors to the active site of PTP1B and (2) to develop a molecular mechanics-based empirical free energy function for compound potency prediction. A set of compounds with known activities was docked onto the active site. The related energy components and molecular surface areas were calculated. The bridging water molecules were identified and their contributions were considered. Linear relationships were explored between the above terms and the binding free energies of compounds derived based on experimental inhibition constants. We found that minimally three terms are required to give rise to a good correlation (0.86) with predictive power in five-group cross-validation test (q2 = 0.70). The dominant terms are the electrostatic energy and non-electrostatic energy stemming from the intra- and intermolecular interactions of solutes and from those of bridging water molecules in complexes.

  4. Quantum mechanics/molecular mechanics modeling of photoelectron spectra: the carbon 1s core-electron binding energies of ethanol-water solutions.

    Science.gov (United States)

    Löytynoja, T; Niskanen, J; Jänkälä, K; Vahtras, O; Rinkevicius, Z; Ågren, H

    2014-11-20

    Using ethanol-water solutions as illustration, we demonstrate the capability of the hybrid quantum mechanics/molecular mechanics (QM/MM) paradigm to simulate core photoelectron spectroscopy: the binding energies and the chemical shifts. An integrated approach with QM/MM binding energy calculations coupled to preceding molecular dynamics sampling is adopted to generate binding energies averaged over the solute-solvent configurations available at a particular temperature and pressure and thus allowing for a statistical assessment with confidence levels for the final binding energies. The results are analyzed in terms of the contributions in the molecular mechanics model-electrostatic, polarization, and van der Waals-with atom or bond granulation of the corresponding MM charge and polarizability force-fields. The role of extramolecular charge transfer screening of the core-hole and explicit hydrogen bonding is studied by extending the QM core to cover the first solvation shell. The results are compared to those obtained from pure electrostatic and polarizable continuum models. Particularly, the dependence of the carbon 1s binding energies with respect to the ethanol concentration is studied. Our results indicate that QM/MM can be used as an all-encompassing model to study photoelectron binding energies and chemical shifts in solvent environments.

  5. Topological phase, electronic, magnetic and optical properties of ScPdBi compound with Gd, Np and Cm impurities

    Energy Technology Data Exchange (ETDEWEB)

    Narimani, Mitra; Nourbakhsh, Zahra, E-mail: z.nourbakhsh@sci.ui.ac.ir

    2017-07-15

    Highlights: • Gd, Np and Cm impurities induce the magnetic moment in ScPdBi compound. • ScPdBi compound with Gd, Np and Cm impurities has normal band order. • The ε(0) and R(0) increase by increasing the atomic number of X atom. - Abstract: The electronic, magnetic and optical properties of X-doped ScPdBi (X = Gd, Np, Cm) are investigated in the framework of density functional theory. The exchange-correlation potential is treated using generalized gradient approximation with Coulomb interaction parameter. The band order and energy band gap of X-doped ScPdBi are investigated by calculation of band structure. The effect of doping impurity on magnetic properties of ScPdBi compound is studied by calculation of total and partial magnetic moments of X-doped ScPdBi compound. Furthermore, the optical properties of X-doped ScPdBi are calculated and compared in the energy range of 0–25 eV.

  6. The properties of helium atoms and positrons as impurities in metals

    International Nuclear Information System (INIS)

    Pendry, J.B.

    1980-01-01

    Topics covered include: (A) atoms in simple metals: (1) the highly repulsive e - /He interaction and its consequences for binding energies in simple metals; (2) binding energy calculations for jellium and their implications for validity of pair-potential He/M interactions; and (3) the need for experimental data on high negative binding energy systems: (B) low energy positrons in simple metals: (1) behaviour of the positron especially its range (< 100A); (2) consequences for experiments on voids; and (3) possibility for non-destructive depth profiling of defect concentration. (author)

  7. An Accurate Redetermination of the $^{118}Sn$ Binding Energy

    CERN Document Server

    Borzakov, S B; Faikow-Stanczyk, H; Grigoriev, Yu V; Panteleev, T; Pospísil, S; Smotritsky, L M; Telezhnikov, S A

    2001-01-01

    The energy of well-known strong {gamma}-line from {{^198}Au}, the "gold standard", has been modified in the light of new adjustments in the fundamental constants and the value of 411.80176(12) keV was determined which is 0.29 eV lower than the latest 1999 value. An energy calibration procedure for determining the neutron binding energy, {B_n}, from complicated {(n , gamma)}-spectra has been developed. A mathematically simple minimization function consisting only of terms having as parameters the coefficients of the energy calibration curve (polynomial) is used. A priori information about the relationships among the energies of different peaks on the spectrum is taking into account by a Monte Carlo simulation. The procedure was used in obtaining of {B_n} for {{^118}Sn} and {{^64}Cu}. The {gamma}-ray spectrum from thermal neutron radiative capture by {{^117}Sn} has been measured on the IBR-2 pulsed reactor. {gamma}-rays were detected by a 72 cm^3 HPGe-detector. {B_n} for {{^64}Cu} was obtained from two {gamma}-...

  8. Impurity dependence of superconductivity in niobium

    International Nuclear Information System (INIS)

    Laa, C.

    1984-04-01

    Jump temperatures, the critical fields Hsubc and Hsubc 2 and specific heats were measured on niobium samples where the impurity content was systematically varied by loading with nitrogen. Quantities could thus be extrapolated to lattice perfection and absolute purity. Comparisons with theories were made and some parameters extracted. Agreement was found with Gorkov theory for small impurities. A new value of the Ginsburg-Landau parameter Ko was determined to be just above 1/sqrt2 which proves that niobium is an elementary Type II semiconductor. By comparisons with the BCS and the CLAC theory the values of the mean Fermi velocity, the London penetration depth, the BCS coherence length and the impurity parameter were extracted. (G.Q.)

  9. Binding energies and chemical shifts of least bound core electron excitations in cubic Asub(N)Bsub(8-N) semiconductors

    International Nuclear Information System (INIS)

    Bechstedt, F.; Enderlein, R.; Wischnewski, R.

    1981-01-01

    Core electron binding energies Esup(B) with respect to the vacuum level and their chemical shifts are calculated for the least bound core levels of cations and anions of cubic Asub(N)Bsub(8-N) semiconductors. Starting from the HF-binding energy of the free atom absolute values of Esup(B) are obtained by adding core level shifts and relaxation energies. Core level shifts are calculated by means of an electrostatic model with ionic and bond charges according to Phillips' bond charge model. For the calculation of relaxation energies the linear dielectric theory of electronic polarization is applied. Valence and core electrons, and diagonal and non-diagonal screening are taken into account. The theoretical results for chemical shifts of binding energies are compared with experimental values from XPS-measurements corrected by work function data. Good agreement is obtained in all cases within the error limit of about one eV. Chemical and atomic trends of core level shifts, relaxation energies, and binding energies are discussed in terms of changes of atomic and solid state parameters. Chemical shifts and relaxation energies are predicted for various ternary Asub(N)Bsub(8-N) compounds. (author)

  10. Solute-vacancy binding in aluminum

    International Nuclear Information System (INIS)

    Wolverton, C.

    2007-01-01

    Previous efforts to understand solute-vacancy binding in aluminum alloys have been hampered by a scarcity of reliable, quantitative experimental measurements. Here, we report a large database of solute-vacancy binding energies determined from first-principles density functional calculations. The calculated binding energies agree well with accurate measurements where available, and provide an accurate predictor of solute-vacancy binding in other systems. We find: (i) some common solutes in commercial Al alloys (e.g., Cu and Mg) possess either very weak (Cu), or even repulsive (Mg), binding energies. Hence, we assert that some previously reported large binding energies for these solutes are erroneous. (ii) Large binding energies are found for Sn, Cd and In, confirming the proposed mechanism for the reduced natural aging in Al-Cu alloys containing microalloying additions of these solutes. (iii) In addition, we predict that similar reduction in natural aging should occur with additions of Si, Ge and Au. (iv) Even larger binding energies are found for other solutes (e.g., Pb, Bi, Sr, Ba), but these solutes possess essentially no solubility in Al. (v) We have explored the physical effects controlling solute-vacancy binding in Al. We find that there is a strong correlation between binding energy and solute size, with larger solute atoms possessing a stronger binding with vacancies. (vi) Most transition-metal 3d solutes do not bind strongly with vacancies, and some are even energetically strongly repelled from vacancies, particularly for the early 3d solutes, Ti and V

  11. Interpretation of plasma impurity deposition probes. Analytic approximation

    Science.gov (United States)

    Stangeby, P. C.

    1987-10-01

    Insertion of a probe into the plasma induces a high speed flow of the hydrogenic plasma to the probe which, by friction, accelerates the impurity ions to velocities approaching the hydrogenic ion acoustic speed, i.e., higher than the impurity ion thermal speed. A simple analytic theory based on this effect provides a relation between impurity fluxes to the probe Γimp and the undisturbed impurity ion density nimp, with the hydrogenic temperature and density as input parameters. Probe size also influences the collection process and large probes are found to attract a higher flux density than small probes in the same plasma. The quantity actually measured, cimp, the impurity atom surface density (m-2) net-deposited on the probe, is related to Γimp and thus to nimp by taking into account the partial removal of deposited material caused by sputtering and the redeposition process.

  12. The screening of charged impurities in bilayer graphene

    International Nuclear Information System (INIS)

    Zhang Wenjing; Li, Lain-Jong

    2010-01-01

    Positively charged impurities were introduced into a bilayer graphene (BLG) transistor by n-doping with dimethylformamide. Subsequent exposure of the BLG device to moisture resulted in a positive shift of the Dirac point and an increase of hole mobility, suggesting that moisture could reduce the scattering strength of the existing charged impurities. In other words, moisture screened off the 'effective density' of charged impurities. At the early stage of moisture screening the scattering of hole carriers is dominated by long-range Coulomb scatter, but an alternative scattering mechanism should also be taken into consideration when the effective density of impurities is further lowered on moisture exposure.

  13. Collective impurity effects in the Heisenberg triangular antiferromagnet

    International Nuclear Information System (INIS)

    Maryasin, V S; Zhitomirsky, M E

    2015-01-01

    We theoretically investigate the Heisenberg antiferromagnet on a triangular lattice doped with nonmagnetic impurities. Two nontrivial effects resulting from collective impurity behavior are predicted. The first one is related to presence of uncompensated magnetic moments localized near vacancies as revealed by the low-temperature Curie tail in the magnetic susceptibility. These moments exhibit an anomalous growth with the impurity concentration, which we attribute to the clustering mechanism. In an external magnetic field, impurities lead to an even more peculiar phenomenon lifting the classical ground-state degeneracy in favor of the conical state. We analytically demonstrate that vacancies spontaneously generate a positive biquadratic exchange, which is responsible for the above degeneracy lifting

  14. On neoclassical impurity transport in stellarator geometry

    International Nuclear Information System (INIS)

    García-Regaña, J M; Kleiber, R; Beidler, C D; Turkin, Y; Maaßberg, H; Helander, P

    2013-01-01

    The impurity dynamics in stellarators has become an issue of moderate concern due to the inherent tendency of the impurities to accumulate in the core when the neoclassical ambipolar radial electric field points radially inwards (ion root regime). This accumulation can lead to collapse of the plasma due to radiative losses, and thus limit high performance plasma discharges in non-axisymmetric devices. A quantitative description of the neoclassical impurity transport is complicated by the breakdown of the assumption of small E × B drift and trapping due to the electrostatic potential variation on a flux surface Φ-tilde compared with those due to the magnetic field gradient. This work examines the impact of this potential variation on neoclassical impurity transport in the Large Helical Device heliotron. It shows that the neoclassical impurity transport can be strongly affected by Φ-tilde . The central numerical tool used is the δf particle in cell Monte Carlo code EUTERPE. The Φ-tilde used in the calculations is provided by the neoclassical code GSRAKE. The possibility of obtaining a more general Φ-tilde self-consistently with EUTERPE is also addressed and a preliminary calculation is presented. (paper)

  15. Effects of magnetic and nonmagnetic impurities on the spin susceptibility of a noncentrosymmetrical superconductor: Application to CePt3Si

    Science.gov (United States)

    Yavari, H.; Mokhtari, M.; Tamaddonpour, M.

    2013-10-01

    The combined effect of nonmagnetic and magnetic impurities on the spin susceptibility of a noncentrosymmetrical superconductor by considering a Cooper pairing model with a two-component order parameter composed of spin-singlet and spin-triplet pairing components is investigated. For clean superconductor CePt3Si, the low-temperature dependence (T →0) of spin susceptibility is linear which suggests that the gap function has line nodes, consistent with our gap model. We will show that in the presence of magnetic impurities the susceptibility does not vanish even in the absence of spin orbit coupling and in the region where the energy gap still is finite, and in the low concentration of magnetic impurities the spin susceptibility at zero temperature is proportional to impurity concentration.

  16. Decipher the mechanisms of protein conformational changes induced by nucleotide binding through free-energy landscape analysis: ATP binding to Hsp70.

    Directory of Open Access Journals (Sweden)

    Adrien Nicolaï

    Full Text Available ATP regulates the function of many proteins in the cell by transducing its binding and hydrolysis energies into protein conformational changes by mechanisms which are challenging to identify at the atomic scale. Based on molecular dynamics (MD simulations, a method is proposed to analyze the structural changes induced by ATP binding to a protein by computing the effective free-energy landscape (FEL of a subset of its coordinates along its amino-acid sequence. The method is applied to characterize the mechanism by which the binding of ATP to the nucleotide-binding domain (NBD of Hsp70 propagates a signal to its substrate-binding domain (SBD. Unbiased MD simulations were performed for Hsp70-DnaK chaperone in nucleotide-free, ADP-bound and ATP-bound states. The simulations revealed that the SBD does not interact with the NBD for DnaK in its nucleotide-free and ADP-bound states whereas the docking of the SBD was found in the ATP-bound state. The docked state induced by ATP binding found in MD is an intermediate state between the initial nucleotide-free and final ATP-bound states of Hsp70. The analysis of the FEL projected along the amino-acid sequence permitted to identify a subset of 27 protein internal coordinates corresponding to a network of 91 key residues involved in the conformational change induced by ATP binding. Among the 91 residues, 26 are identified for the first time, whereas the others were shown relevant for the allosteric communication of Hsp70 s in several experiments and bioinformatics analysis. The FEL analysis revealed also the origin of the ATP-induced structural modifications of the SBD recently measured by Electron Paramagnetic Resonance. The pathway between the nucleotide-free and the intermediate state of DnaK was extracted by applying principal component analysis to the subset of internal coordinates describing the transition. The methodology proposed is general and could be applied to analyze allosteric communication in

  17. Simulated impurity transport in LHD from MIST

    Energy Technology Data Exchange (ETDEWEB)

    Rice, J.E. [National Inst. for Fusion Science, Toki, Gifu (Japan)

    1998-05-01

    The impurity transport code MIST and atomic physics package LINES are used to calculate the time evolution of charge state density profiles, individual line emissivity profiles and total radiated power profiles for impurities in LHD plasmas. Three model LHD plasmas are considered; a high density, low temperature case, a low density, high temperature case and the initial LHD start-up plasma (500 kW ECH), using impurity transport coefficient profiles from Heliotron E. The elements oxygen, neon, scandium, iron, nickel and molybdenum are considered, both injected and in steady state. (author)

  18. Scattering of waves by impurities in precompressed granular chains.

    Science.gov (United States)

    Martínez, Alejandro J; Yasuda, Hiromi; Kim, Eunho; Kevrekidis, P G; Porter, Mason A; Yang, Jinkyu

    2016-05-01

    We study scattering of waves by impurities in strongly precompressed granular chains. We explore the linear scattering of plane waves and identify a closed-form expression for the reflection and transmission coefficients for the scattering of the waves from both a single impurity and a double impurity. For single-impurity chains, we show that, within the transmission band of the host granular chain, high-frequency waves are strongly attenuated (such that the transmission coefficient vanishes as the wavenumber k→±π), whereas low-frequency waves are well-transmitted through the impurity. For double-impurity chains, we identify a resonance-enabling full transmission at a particular frequency-in a manner that is analogous to the Ramsauer-Townsend (RT) resonance from quantum physics. We also demonstrate that one can tune the frequency of the RT resonance to any value in the pass band of the host chain. We corroborate our theoretical predictions both numerically and experimentally, and we directly observe almost complete transmission for frequencies close to the RT resonance frequency. Finally, we show how this RT resonance can lead to the existence of reflectionless modes in granular chains (including disordered ones) with multiple double impurities.

  19. Turbulent transport of impurities in a magnetized plasma; Transport turbulent d'impuretes dans un plasma magnetise

    Energy Technology Data Exchange (ETDEWEB)

    Dubuit, N

    2006-10-15

    This work deals with the transport of impurities in magnetically confined thermonuclear plasmas. The accumulation of impurities in the core of the plasma would imply dramatic losses of energy that may lead to the extinction of the plasma. On the opposite, the injection of impurities in the plasma edge is considered as an efficient means to extract heat without damaging the first wall. The balance between these 2 contradictory constraints requires an accurate knowledge of the impurity transport inside the plasma. The effect of turbulence, the main transport mechanism for impurities is therefore a major issue. In this work, the complete formula of a turbulent flow of impurities for a given fluctuation spectrum has been inferred. The origin and features of the main accumulation processes have been identified. The main effect comes from the compressibility of the electrical shift speed in a plane perpendicular to the magnetic field. This compressibility appears to be linked to the curvature of the magnetic field. A less important effect is a thermal-diffusion process that is inversely proportional to the number of charges and then disappears for most type of impurities except the lightest. This effect implies an impurity flux proportional to the temperature gradient and its direction can change according to the average speed of fluctuations. A new version of the turbulence code TRB has been developed. This new version allows the constraints of the turbulence not by the gradients but by the flux which is more realistic. The importance of the processes described above has been confirmed by a comparison between calculation and experimental data from Tore-supra and the Jet tokamak. The prevailing role of the curvature of the magnetic field in the transport impurity is highlighted. (A.C.)

  20. The study of stress induced effects on Moessbauer impurities forming the kink in dislocation in some crystals

    International Nuclear Information System (INIS)

    Bhattacharya, D.; Ghosh, A.S.

    1987-01-01

    The alternating external stress value required to move a dislocation together with Moessbauer impurities positioned at dislocation is calculated by using the kink model. The kinetic energy of the dislocation is calculated which leads to an energy shift in the γ-ray photon emitted by the atom moving with the dislocation. The critical stress values calculated at low temperatures are found to change with the mass and the Debye temperatures of the resonating atoms. The variation of mean square displacement, mean square velocity and the first moments for the Moessbauer impurity at low temperature are also evaluated. All the results are compared with the corresponding values obtained by using the string model. (orig.)

  1. Influence of impurities on the fuel retention in fusion reactors

    International Nuclear Information System (INIS)

    Reinhart, Michael

    2015-01-01

    The topic of this thesis is the influence of plasma impurities on the hydrogen retention in metals, in the scope of plasma-wall-interaction research for fusion reactors. This is addressed experimentally and by modelling. The mechanisms of the hydrogen retention are influenced by various parameters like the wall temperature, ion energy, flux and fluence as well as the plasma composition. The plasma composition is a relevant factor for hydrogen retention in fusion reactors, as their plasma will also contain impurities like helium or seeded impurities like argon. The experiments treated in this thesis were performed in the linear plasma generator PSI-2 at Forschungszentrum Juelich, and are divided in 3 parts: The first experiments cover the plasma diagnostics, most importantly the measurement of the impurity ion concentration in the plasma by optical emission spectroscopy. This is a requirement for the later experiments with mixed plasmas. Diagnostics like Langmuir probe measurements are not applicable for this task because they do not distinguish different ionic species. The results also show that the impurity ion concentrations cannot be simply concluded from the neutral gas input to the plasma source, because the relation between the neutral gas concentration and impurity ion concentration is not linear. The second and main part of the experiments covers the exposure of tungsten samples to deuterium plasmas. In the experiments, the impurity ion type and concentration is variated, to verify the general influence of helium and argon on the deuterium retention in tungsten samples exposed at low temperatures. It shows that helium impurities reduce the amount of retained deuterium by a factor of 3, while argon impurities slightly increase the total retention, compared to exposures to a pure deuterium plasma. Cross-sections of the exposed tungsten surfaces via TEM-imaging reveal a 12-15 nm deep helium nanobubble layer at the surface of the sample, while for the cases of

  2. Influence of impurities on the fuel retention in fusion reactors

    Energy Technology Data Exchange (ETDEWEB)

    Reinhart, Michael

    2015-07-01

    The topic of this thesis is the influence of plasma impurities on the hydrogen retention in metals, in the scope of plasma-wall-interaction research for fusion reactors. This is addressed experimentally and by modelling. The mechanisms of the hydrogen retention are influenced by various parameters like the wall temperature, ion energy, flux and fluence as well as the plasma composition. The plasma composition is a relevant factor for hydrogen retention in fusion reactors, as their plasma will also contain impurities like helium or seeded impurities like argon. The experiments treated in this thesis were performed in the linear plasma generator PSI-2 at Forschungszentrum Juelich, and are divided in 3 parts: The first experiments cover the plasma diagnostics, most importantly the measurement of the impurity ion concentration in the plasma by optical emission spectroscopy. This is a requirement for the later experiments with mixed plasmas. Diagnostics like Langmuir probe measurements are not applicable for this task because they do not distinguish different ionic species. The results also show that the impurity ion concentrations cannot be simply concluded from the neutral gas input to the plasma source, because the relation between the neutral gas concentration and impurity ion concentration is not linear. The second and main part of the experiments covers the exposure of tungsten samples to deuterium plasmas. In the experiments, the impurity ion type and concentration is variated, to verify the general influence of helium and argon on the deuterium retention in tungsten samples exposed at low temperatures. It shows that helium impurities reduce the amount of retained deuterium by a factor of 3, while argon impurities slightly increase the total retention, compared to exposures to a pure deuterium plasma. Cross-sections of the exposed tungsten surfaces via TEM-imaging reveal a 12-15 nm deep helium nanobubble layer at the surface of the sample, while for the cases of

  3. Breatherlike impurity modes in discrete nonlinear lattices

    DEFF Research Database (Denmark)

    Hennig, D.; Rasmussen, Kim; Tsironis, G. P.

    1995-01-01

    We investigate the properties of a disordered generalized discrete nonlinear Schrodinger equation, containing both diagonal and nondiagonal nonlinear terms. The equation models a Linear host lattice doped with nonlinear impurities. We find different types of impurity states that form itinerant...

  4. Effect of normal impurities on anisotropic superconductors with variable density of states

    Science.gov (United States)

    Whitmore, M. D.; Carbotte, J. P.

    1982-06-01

    We develop a generalized BCS theory of impure superconductors with an anisotropic electron-electron interaction represented by the factorizable model introduced by Markowitz and Kadanoff, and a variable electronic density of states N(ɛ), assumed to peak at the Fermi energy, which is modeled by a Lorentzian superimposed on a uniform background. As the impurity scattering is increased, the enhancement of T c by both the anisotropy and the peak in N(ɛ) is washed out. The reduction is investigated for different values of the anisotropy and different peak heights and widths. It is concluded that the effects of anisotropy and the peak are reduced together in such a way that any effect due to anisotropy is not easily distinguishable from that due to the peak.

  5. Incorporation, diffusion and segregation of impurities in polycrystalline silicon

    Energy Technology Data Exchange (ETDEWEB)

    Deville, J.P.; Soltani, M.L. (Universite Louis Pasteur, 67 - Strasbourg (France)); Quesada, J. (Laboratoire de Metallurgie-Chimie des Materiaux, E.N.S.A.I.S., 67 - Strasbourg (France))

    1982-01-01

    We studied by means of X-Ray photoelectron Spectroscopy the nature, distribution and, when possible, the chemical bond of impurities at the surface of polycrystalline silicon samples grown on a carbon ribbon. Besides main impurities (carbon and oxygen), always present at concentrations around their limit of solubility in silicon, metal impurities have been found: their nature varies from one sample to another. Their spatial distribution is not random: some are strictly confined at the surface (sodium), whereas others are in the superficial oxidized layer (calcium, magnesium) or localized at the oxide-bulk silicon interface (iron). Metal impurities are coming from the carbon ribbon and are incorporated to silicon during the growth process. It is not yet possible to give a model of diffusion processes of impurities since they are too numerous and interact one with the other. However oxygen seems to play a leading role in the spatial distribution of metal impurities.

  6. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Y.; Brion, C.E. [British Columbia Univ., Vancouver, BC (Canada). Dept. of Chemistry; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Chakravorty, S.J.; Davidson, E.R. [Indiana Univ., Bloomington, IN (United States). Dept. of Chemistry; Sgamellotti, A. [Univ di Perugia (Italy). Dipartimento di Chimica; von Niessen, W. [Technische Univ. Braunschweig (Germany). Inst fuer Physikalische

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green`s function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs.

  7. Orbital momentum profiles and binding energy spectra for the complete valence shell of molecular fluorine

    International Nuclear Information System (INIS)

    Zheng, Y.; Brion, C.E.; Brunger, M.J.; Zhao, K.; Grisogono, A.M.; Braidwood, S.; Weigold, E.; Chakravorty, S.J.; Davidson, E.R.; Sgamellotti, A.; von Niessen, W.

    1996-01-01

    The first electronic structural study of the complete valence shell binding energy spectrum of molecular fluorine, encompassing both the outer and inner valence regions, is reported. These binding energy spectra as well as the individual orbital momentum profiles have been measured using an energy dispersive multichannel electron momentum spectrometer at a total energy of 1500 eV, with an energy resolution of 1.5 eV and a momentum resolution of 0.1 a.u. The measured binding energy spectra in the energy range of 14-60 eV are compared with the results of ADC(4) many-body Green's function and also direct-Configuration Interaction (CI) and MRSD-CI calculations. The experimental orbital electron momentum profiles are compared with SCF theoretical profiles calculated using the target Hartree-Fock approximation with a range of basis sets and with Density Functional Theory predictions in the target Kohn-Sham approximation with non-local potentials. The truncated (aug-cc-pv5z) Dunning basis sets were used for the Density Functional Theory calculations which also include some treatment of correlation via the exchange and correlation potentials. Comparisons are also made with the full ion-neutral overlap amplitude calculated with MRSD-CI wave functions. Large, saturated basis sets (199-GTO) were employed for both the high level SCF near Hartree-Fock limit and MRSD-CI calculations to investigate the effects of electron correlation and relaxation. 66 refs., 9 tabs., 9 figs

  8. Measuring Intermolecular Binding Energies by Laser Spectroscopy.

    Science.gov (United States)

    Knochenmuss, Richard; Maity, Surajit; Féraud, Géraldine; Leutwyler, Samuel

    2017-02-22

    The ground-state dissociation energy, D0(S0), of isolated intermolecular complexes in the gas phase is a fundamental measure of the interaction strength between the molecules. We have developed a three-laser, triply resonant pump-dump-probe technique to measure dissociation energies of jet-cooled M•S complexes, where M is an aromatic chromophore and S is a closed-shell 'solvent' molecule. Stimulated emission pumping (SEP) via the S0→S1 electronic transition is used to precisely 'warm' the complex by populating high vibrational levels v" of the S0 state. If the deposited energy E(v") is less than D0(S0), the complex remains intact, and is then mass- and isomer-selectively detected by resonant two-photon ionization (R2PI) with a third (probe) laser. If the pumped level is above D0(S0), the hot complex dissociates and the probe signal disappears. Combining the fluorescence or SEP spectrum of the cold complex with the SEP breakoff of the hot complex brackets D0(S0). The UV chromophores 1-naphthol and carbazole were employed; these bind either dispersively via the aromatic rings, or form a hydrogen bond via the -OH or -NH group. Dissociation energies have been measured for dispersively bound complexes with noble gases (Ne, Kr, Ar, Xe), diatomics (N2, CO), alkanes (methane to n-butane), cycloalkanes (cyclopropane to cycloheptane), and unsaturated compounds (ethene, benzene). Hydrogen-bond dissociation energies have been measured for H2O, D2O, methanol, ethanol, ethers (oxirane, oxetane), NH3 and ND3.

  9. Quantum one dimensional spin systems. Disorder and impurities

    International Nuclear Information System (INIS)

    Brunel, V.

    1999-01-01

    This thesis presents three studies that are respectively the spin-1 disordered chain, the non magnetic impurities in the spin-1/2 chain and the reaction-diffusion process. The spin-1 chain of weak disorder is performed by the Abelian bosonization and the renormalization group. This allows to take into account the competition between the disorder and the interactions and predicts the effects of various spin-1 anisotropy chain phases under many different disorders. A second work uses the non magnetic impurities as local probes of the correlations in the spin-1/2 chain. When the impurities are connected to the chain boundary, the author predicts a temperature dependence of the relaxation rate (1/T) of the nuclear spin impurities, different from the case of these impurities connected to the whole chain. The last work deals with one dimensional reaction-diffusion problem. The Jordan-Wigner transformation allows to consider a fermionic field theory that critical exponents follow from the renormalization group. (A.L.B.)

  10. Impurity injection into tokamak plasmas by erosion probes

    International Nuclear Information System (INIS)

    Hildebrandt, D.; Bakos, J.S.; Buerger, G.; Paszti, F.; Petravich, G.

    1987-08-01

    Exposing special erosion probes into the edge plasma of MT-1 the impurities Li and Ti were released and contaminated the plasma. By the use of collector probes the torodial transport of these impurities were investigated. The results indicate a preferential impurity flow into codirection of the plasma current. However, the asymmetric component of this flow is much larger than expected from the toroidal drift correlated to the plasma current. (author)

  11. Fractal growth in impurity-controlled solidification in lipid monolayers

    DEFF Research Database (Denmark)

    Fogedby, Hans C.; Sørensen, Erik Schwartz; Mouritsen, Ole G.

    1987-01-01

    A simple two-dimensional microscopic model is proposed to describe solidifcation processes in systems with impurities which are miscible only in the fluid phase. Computer simulation of the model shows that the resulting solids are fractal over a wide range of impurity concentrations and impurity...... diffusional constants. A fractal-forming mechanism is suggested for impurity-controlled solidification which is consistent with recent experimental observations of fractal growth of solid phospholipid domains in monolayers. The Journal of Chemical Physics is copyrighted by The American Institute of Physics....

  12. Impurity effects in the electrothermal instability

    International Nuclear Information System (INIS)

    Tomimura, A.; Azevedo, M.T. de

    1982-01-01

    A 'impure' plasma model is proposed based on the homogeneous hydrogen plasma used in the theory formulated by Tomimura and Haines to explain the electrothermal instable mode growth with the wave vector perpendicular to the applied magnetic field. The impurities are introduced implicitly in the transport coefficients of the two-fluid model through a effective charge number Z sub(eff). (Author) [pt

  13. Transport and re-deposition of limiter-released metal impurities

    International Nuclear Information System (INIS)

    Claasen, H.A.; Repp, H.

    1983-01-01

    The transport parallel B-vector and re-deposition of limiter- (or divertor-target-)released metal impurities in a given counter-streaming scrape-off layer plasma is studied analytically by using a kinetic approach. Electron impact ionization, Coulomb collisions with the hydrogen ions, and impurity ion acceleration in a pre-sheath electric field are accounted for. The friction and electric-field forces provide the driving forces for impurity re-cycling in front of the limiter. Both hydrogen ion sputtering and self-sputtering are included (the latter for impurity emission perpendicular to the limiter surface). The analytical formulas are numerically evaluated for the example of sputtered iron impurities, assuming a simple model for a scrape-off layer plasma in contact with a stainless-steel poloidal ring limiter. (author)

  14. Transitions and excitations in a superfluid stream passing small impurities

    KAUST Repository

    Pinsker, Florian

    2014-05-08

    We analyze asymptotically and numerically the motion around a single impurity and a network of impurities inserted in a two-dimensional superfluid. The criticality for the breakdown of superfluidity is shown to occur when it becomes energetically favorable to create a doublet—the limiting case between a vortex pair and a rarefaction pulse on the surface of the impurity. Depending on the characteristics of the potential representing the impurity, different excitation scenarios are shown to exist for a single impurity as well as for a lattice of impurities. Depending on the lattice characteristics it is shown that several regimes are possible: dissipationless flow, excitations emitted by the lattice boundary, excitations created in the bulk, and the formation of large-scale structures.

  15. Impurity concentration limits and activation in fusion reactor structural materials

    International Nuclear Information System (INIS)

    Zucchetti, M.

    1991-01-01

    This paper examines waste management problems related to impurity activation in first-wall, shield, and magnet materials for fusion reactors. Definitions of low activity based on hands-on recycling, remote recycling, and shallow land burial waste management criteria are discussed. Estimates of the impurity concentration in low-activation materials (elementally substituted stainless steels and vanadium alloys) are reported. Impurity activation in first-wall materials turns out to be critical after a comparison of impurity concentration limits and estimated levels. Activation of magnet materials is then considered: Long-term activity is not a concern, while short-term activity is. In both cases, impurity activation is negligible. Magnet materials, and all other less flux-exposed materials, have no practical limitation on impurities in terms of induced radioactivity

  16. Transitions and excitations in a superfluid stream passing small impurities

    KAUST Repository

    Pinsker, Florian; Berloff, Natalia G.

    2014-01-01

    We analyze asymptotically and numerically the motion around a single impurity and a network of impurities inserted in a two-dimensional superfluid. The criticality for the breakdown of superfluidity is shown to occur when it becomes energetically favorable to create a doublet—the limiting case between a vortex pair and a rarefaction pulse on the surface of the impurity. Depending on the characteristics of the potential representing the impurity, different excitation scenarios are shown to exist for a single impurity as well as for a lattice of impurities. Depending on the lattice characteristics it is shown that several regimes are possible: dissipationless flow, excitations emitted by the lattice boundary, excitations created in the bulk, and the formation of large-scale structures.

  17. The origin of metal impurities in DIVA

    International Nuclear Information System (INIS)

    Ohasa, Kazumi; Sengoku, Seio; Maeda, Hikosuke; Ohtsuka, Hideo; Yamamoto, Shin

    1978-10-01

    The origin of metal impurities in DIVA (JFT-2a Tokamak) has been studied experimentally. Three processes of metal impurity release from the first wall were identified; i.e. ion sputtering, evaporation, and arcing. Among of these, ion sputtering is the predominant process in the quiet phase of the discharge, which is characterized by no spikes in the loop voltage and no localized heat flux concentrations on the first wall. ''Cones'' formation due to the sputtering is observed on the gold protection plate (guard limiter) exposed to about 10,000 discharges by scanning electron micrograph. In the SEM photographs, the spacial distribution of cones on the shell surface due to the ion sputtering coincides with the spacial distribution of intensity of Au-I line radiation. Gold is the dominant metal impurity in DIVA. The honeycomb structure can decrease release of the metal impurity. (author)

  18. Study by nuclear techniques of the impurity-defect interaction in implanted metals

    International Nuclear Information System (INIS)

    Thome, Lionel.

    1978-01-01

    The properties of out equilibrium alloys formed by impurity implantation are strongly influenced by radiation damage created during implantation. This work presents a study, via hyperfine interaction and lattice location experiments, of the impurity-defect interaction in ion implanted metals. When the impurity and defect concentrations in the implanted layer are small, i.e. when impurities are uniformly recoil implanted in the whole crystal volume following a nuclear reaction (Aq In experiments), the impurity interacts with its own damage cascade. In this case, a vacancy is found to be trapped by a fraction of impurities during an athermal process. The value of this fraction does not seem to depend critically on impurity and host. When the impurity and defect concentrations are such that defect cascades interact, i.e. when impurities are implanted with an isotope separator (Fe Yb experiments), the observed impurity-vacancy (or vacancy cluster) interactions depend then strongly on the nature of impurity and host. An empirical relation, which indicates the importance of elastic effects, has been found between the proportion of impurities interacting with defects and the difference between impurity and host atom radii. At implantation temperature such that vacancies are mobile, the impurity-defect interaction depends essentially on vacancy migration. A model based on chemical kinetics has been developed to account for the variation with temperature of measured quantities [fr

  19. Relation between heat of vaporization, ion transport, molar volume, and cation-anion binding energy for ionic liquids.

    Science.gov (United States)

    Borodin, Oleg

    2009-09-10

    A number of correlations between heat of vaporization (H(vap)), cation-anion binding energy (E(+/-)), molar volume (V(m)), self-diffusion coefficient (D), and ionic conductivity for 29 ionic liquids have been investigated using molecular dynamics (MD) simulations that employed accurate and validated many-body polarizable force fields. A significant correlation between D and H(vap) has been found, while the best correlation was found for -log(DV(m)) vs H(vap) + 0.28E(+/-). A combination of enthalpy of vaporization and a fraction of the cation-anion binding energy was suggested as a measure of the effective cohesive energy for ionic liquids. A deviation of some ILs from the reported master curve is explained based upon ion packing and proposed diffusion pathways. No general correlations were found between the ion diffusion coefficient and molecular volume or the diffusion coefficient and cation/anion binding energy.

  20. Impurity and trace tritium transport in tokamak edge turbulence

    DEFF Research Database (Denmark)

    Naulin, V.

    2005-01-01

    The turbulent transport of impurity or minority species, as for example tritium, is investigated in drift-Alfven edge turbulence. The full effects of perpendicular and parallel convection are kept for the impurity species. The impurity density develops a granular structure with steep gradients...... and locally exceeds its initial values due to the compressibility of the flow. An approximate decomposition of the impurity flux into a diffusive part and an effective convective part (characterized by a pinch velocity) is performed and a net inward pinch effect is recovered. The pinch velocity is explained...

  1. Impurities in radioactive solutions for gamma spectroscopy

    International Nuclear Information System (INIS)

    Delgado, J.U.

    1990-01-01

    The absolute and relative methods for radioactive sources calibration, like 4 Πβ-γ and 4Πγ ionization chamber respectively, allows to reach 0,1% of exactiness in activity measurement, but cannot distinguish radioactive impurities that interfere in the activity. Then, one of the problems associated to a quality control of calibrated sources furnished to users is the identification and quantification of the impurities. In this work, a routine technical procedure, using the facilities of gamma spectrometry method that allows to identify and to determine the impurities relative contribution to the source main radionuclide activity, is described. (author) [pt

  2. EUV impurity study of the Alcator tokamak

    International Nuclear Information System (INIS)

    Terry, J.L.; Chen, K.I.; Moos, H.W.; Marmar, E.S.

    1977-06-01

    The intensity of resonance line radiation from oxygen, nitrogen, carbon and molybdenum impurities has been measured in the high field (80 kG), high density (6 x 10 14 cm -3 ) discharges of the Alcator tokamak, using a 0.4 m normal incidence monochromator (300 to 1300 A) with its line of sight fixed along a major radius. The total light impurity concentrations were 2 x 10 -3 , 7 x 10 -4 , and 3 x 10 -3 at central electron densities of 4.5 x 10 13 cm -3 (burnout), 4.0 x 10 13 (low density plateau) and 6.0 x 10 14 (high density plateau). Both a simple model and a computer code which included Pfirsch-Schluter impurity diffusion were used to estimate oxygen influxes of 1.6 x 10 13 cm -2 sec -1 and 1.5 x 10 14 cm -2 sec -1 at the plasma edge in the low and high density emission plateaus. The resulting values of Z/sub eff/, including the contributions due to both the light impurities and molybdenum, were close to one. The power lost through the impurity line radiation accounted for approximately equal to 7 percent of the total ohmic input power at high densities

  3. Transport of impurities during H-mode pulses in JET

    International Nuclear Information System (INIS)

    Giannella, R.; Gottardi, N.; Mompean, F.; Mori, H.; Pasini, D.; Stork, D.; Barnsley, R.; Hawkes, N.C.; Lawson, K.

    1990-01-01

    The transport of impurities during the H-mode is very different from that observed in the other regimes. This is clearly evident in the quiescent discharges where the confinement time of impurities τ I are measured in all the quiescent H-mode discharges in spite of the variety of impurity behavior observed corresponding to different plasma parameters and operating scenarios. The condition of the machine has an influence on the role played by the various impurities, but this does not seem to affect the flow patterns of these ions substantially. In particular oxygen, which was often detected as the dominant radiator, can be reduced to a negligible fraction by He conditioning of the carbon X-point tiles or limiters or by evaporating beryllium in the vacuum vessel. Nevertheless the behaviour of the residual impurities in otherwise similar discharges remains substantially unchanged. The transport patterns appear in fact to be affected by the plasma parameters and their profiles. In particular, two extreme transport regimes are presented in the following. These discharges have been modelled with the aid of a recently developed fully time-dependent impurity transport code using heuristic profiles for the impurity diffusion D and the convection velocity v. (author) 4 refs., 5 figs

  4. Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA

    Directory of Open Access Journals (Sweden)

    Hong Zhang

    2018-01-01

    Full Text Available DNA is the target of chemical compounds (drugs, pollutants, photosensitizers, etc., which bind through non-covalent interactions. Depending on their structure and their chemical properties, DNA binders can associate to the minor or to the major groove of double-stranded DNA. They can also intercalate between two adjacent base pairs, or even replace one or two base pairs within the DNA double helix. The subsequent biological effects are strongly dependent on the architecture of the binding motif. Discriminating between the different binding patterns is of paramount importance to predict and rationalize the effect of a given compound on DNA. The structural characterization of DNA complexes remains, however, cumbersome at the experimental level. In this contribution, we employed all-atom molecular dynamics simulations to determine the standard binding free energy of DNA with netropsin, a well-characterized antiviral and antimicrobial drug, which associates to the minor groove of double-stranded DNA. To overcome the sampling limitations of classical molecular dynamics simulations, which cannot capture the large change in configurational entropy that accompanies binding, we resort to a series of potentials of mean force calculations involving a set of geometrical restraints acting on collective variables.

  5. 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.

  6. Moving discrete breathers in a Klein-Gordon chain with an impurity

    International Nuclear Information System (INIS)

    Cuevas, J; Palmero, F; Archilla, J F R; Romero, F R

    2002-01-01

    We analyse the influence of an impurity in the evolution of moving discrete breathers in a Klein-Gordon chain with non-weak nonlinearity. Three different types of behaviour can be observed when moving breathers interact with the impurity: they pass through the impurity continuing their direction of movement; they are reflected by the impurity; they are trapped by the impurity, giving rise to chaotic breathers, as their Fourier power spectra show. Resonance with a breather centred at the impurity site is conjectured to be a necessary condition for the appearance of the trapping phenomenon. This paper establishes a difference between the resonance condition of the non-weak nonlinearity approach and the resonance condition with the linear impurity mode in the case of weak nonlinearity

  7. Binding energy and dephasing of biexcitons in In0.18Ga0.82As/GaAs single quantum wells

    DEFF Research Database (Denmark)

    Borri, Paola; Langbein, Wolfgang Werner; Hvam, Jørn Märcher

    1999-01-01

    Biexciton binding energies and biexciton dephasing in In0.18Ga0.82As/GaAs single quantum wells have been measured by time-integrated and spectrally resolved four-wave mixing. The biexciton binding energy increases from 1.5 to 2.6 meV for well widths increasing from 1 to 4 nm. The ratio between...... exciton and biexciton binding energy changes from 0.23 to 0.3 with increasing inhomogeneous broadening, corresponding to increasing well width. From the temperature dependence of the exciton and biexciton four-wave mixing signal decay, we have deduced the acoustic-phonon scattering of the exciton...

  8. Effect of iodine impurity on relaxation of photoexcited silver chloride

    International Nuclear Information System (INIS)

    Vostrikova, Yu. V.; Klyuev, V. G.

    2008-01-01

    The time and temperature dependences of relaxation of excited AgCl and AgCl:I crystals is studied by the method of photostimulated flash of luminescence. The presence of iodine impurity in silver chloride gives rise to hole recombination (luminescence) centers and hole traps in the band gap. It is shown that the main contribution to the decrease in the concentration of electrons localized at deep traps is made by the recombination of electrons with holes released thermally from shallow localization levels (iodine-related centers). Estimation of activation energy for the relaxation process showed that these energies for the AgCl and AgCl:I samples under study are the same within the experimental error and are equal to E rel1 = 0.01 ± 0.0005 eV for the initial stage of relaxation and E rel2 = 0.09 ± 0.005 eV for the final state. This fact indicates that the majority of hole traps involved in the relaxation process in AgCl are related to iodine impurity. In the course of thermal relaxation in AgCl, relocalization of nonequilibrium charge carriers from shallow levels to deep levels is observed. The depth of the corresponding trap is E arl = 0.174 ± 0.03 eV.

  9. Specificity and sensitivity of binding proteins in the radioimmunoassay of cortisol

    International Nuclear Information System (INIS)

    Gijzen, A.H.J.

    1977-01-01

    A comparison concerning avidity towards cortisol and 10 other steroids was made between several binding proteins either in solution or bound to cellulose as so called ''solid phase'' reagent. Human blood cortisol binding protein (CBP, transcortin), and two distinctly different cortisol-binding rabbit antisera and the isolated immunoglobulins thereof were compared in their avidity to bind cortisol and several other steroids. The antisera were harvested from rabbits immunized with either cortisol-21-succinyl-albumin (CSA) or cortisol-3-oxim-albumin (COA). The latter antiserum, having the highest titre in cortisol titration, showed the greatest specificity and was most useful as a binding reagent in cortisol radioimmunoassay when used as a solid phase reagent. The determination of cortisol in micro samples of blood serum is possible without steroid extraction or serum protein denaturation and with only minor influence of steroid impurities in the sample to be analyzed. Affinity constants for all compared binding reagents and steroids are given

  10. 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)

  11. Glycolic acid physical properties and impurities assessment

    Energy Technology Data Exchange (ETDEWEB)

    Lambert, D. P. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Pickenheim, B. R. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Hay, M. S. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); BIBLER, N. E. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-08-09

    This document has been revised to add analytical data for fresh, 1 year old, and 4 year old glycolic acid as recommended in Revision 2 of this document. This was needed to understand the concentration of formaldehyde and methoxyacetic acid, impurities present in the glycolic acid used in Savannah River National Laboratory (SRNL) experiments. Based on this information, the concentration of these impurities did not change during storage. These impurities were in the glycolic acid used in the testing included in this report and in subsequent testing using DuPont (now called Chemours) supplied Technical Grade 70 wt% glycolic acid. However, these impurities were not reported in the first two versions of this report. The Defense Waste Processing Facility (DWPF) is planning to implement a nitric-glycolic acid flowsheets to increase attainment to meet closure commitment dates during Sludge Batch 9. In fiscal year 2009, SRNL was requested to determine the physical properties of formic and glycolic acid blends.

  12. Effect of impurity correlation on the density of states in slightly compensated heavily doped semiconductors

    International Nuclear Information System (INIS)

    Doan Nhat Quang; Nguyen Nhu Dat; Dinh Van An

    1993-07-01

    A theory is developed of the electron density of states (DOS) in slightly compensated heavily doped semiconductors which undergo a thermal treatment. The calculation is carried out within the semiclassical approach to the random impurity field, taking adequately into account high-temperature correlation among the impurities and low temperature screening due to the free carriers as well. Then, a simple analytic expression for the DOS is obtained which exhibits the same energy dependence as in the case of a random impurity distribution, but now with some correlation-induced changes in the coefficients. A numerical estimation on non-compensated n-type sample of GaAs at a doping level of 5 x 10 18 cm -3 shows that in the tail region the correlated DOS turns out to be somewhat larger and cut less sharply than the random one. (author). 45 refs, 2 figs, 1 tab

  13. Quantum Impurity in a One-dimensional Trapped Bose Gas

    DEFF Research Database (Denmark)

    Salami Dehkharghani, Amin; Volosniev, A. G.; Zinner, N. T.

    2015-01-01

    We present a new theoretical framework for describing an impurity in a trapped Bose system in one spatial dimension. The theory handles any external confinement, arbitrary mass ratios, and a weak interaction may be included between the Bose particles. To demonstrate our technique, we calculate th...... the ground state energy and properties of a sample system with eight bosons and find an excellent agreement with numerically exact results. Our theory can thus provide definite predictions for experiments in cold atomic gases....

  14. Probe measurements for impurity transport in the scrape-off layer of JIPP T-II

    International Nuclear Information System (INIS)

    Mohri, M.; Satake, T.; Hashiba, H.; Yamashina, T.; Amemiya, S.

    1982-05-01

    Impurity transport processes in the scrape-off layer of the JIPP T-II device have been studied by a probe method. A cubical silicon probe was inserted and exposed to 20 identical tokamak discharges in the scrape-off region. Deposited impurities were analyzed with use of AES, RBS and PIXE equipments. The main metallic impurities were molybdenum and iron whose deposition behavior was almost the same on any side of the probe, and their fluxes were observed to be 1.2 x 10 13 /cm 2 .discharge on the electron drift side and 5.2 x 10 13 /cm 2 .discharge on the ion drift side, respectively at the distance of 18.3 cm from the center line of the plasma. The mean transport energy of the impurities striking the probe surface was estimated from the depth concentration profile applying the LSS theory for iron as 90 eV on the electron drift side and 250 eV on the ion drift side, respectively. The e-folding length of the scrape-off plasma density was measured by the radial distribution of a deposited tantalum amount to be 0.64 cm on the electron drift side and 1.73 cm on the ion drift side, respectively. (author)

  15. Impurity and particle control for INTOR

    International Nuclear Information System (INIS)

    Post, D.

    1985-02-01

    The INTOR impurity control system studies have been focused on the development of an impurity control system which would be able to provide the necessary heat removal and He pumping while satisfying the requirements for (1) minimum plasma contamination by impurities, (2) reasonable component lifetime (approx. 1 year), and (3) minimum size and cost. The major systems examined were poloidal divertors and pumped limiters. The poloidal divertor was chosen as the reference option since it offered the possibility of low sputtering rates due to the formation of a cool, dense plasma near the collector plates. Estimates of the sputtering rates associated with pumped limiters indicated that they would be too high for a reasonable system. Development of an engineering design concept was done for both the poloidal divertor and the pumped limiter

  16. Process for reducing halogen impurities in oil products

    Energy Technology Data Exchange (ETDEWEB)

    Basler, F.

    1990-08-14

    Oil products, in particular waste oils, may be efficiently reprocessed according to an economic and technically simple method for removing impurities, notably halogens. In this method, the oil product is treated at temperatures up to about 150{degree}C with an effective amount of an aqueous solution of at least one compound selected from the group consisting of a strong acid, a salt of a weak base and a strong acid and precursors thereof. The oil product obtained in this step is treated at increased temperatures with at least one halogen binding agent. The water and/or solids from the product so treated are separated out. The process of the invention can be carried out in a conventional stripping apparatus. The strong acid used in the first step is preferably selected from sulfurous acid, phosphoric acid, phosphorous acid, and phosphonic acid. The salt of the weak base and strong acid is preferably ammonium sulfate, ammonium bisulfate, ammonium sulfite, diammonium hydrogen phosphate, ammonium dihydrogen phosphate, ammonium phosphite, and ammonium phosphonic acid. The second step of the method is preferably a coagulation step in which organic halogen compounds break down into hydrogen halides which are neutralized by the added halogen binding agents. The preferred halogen binding agents are ammonia and/or an organic base. The coagulation is preferably carried out in heat exchangers so that the oil is heated in 3 stages and the oil from each stage is passed through a cascade tower. In the third step, additives may be used to enhance separation of the oil. Experiments are described to illustrate the method of the invention. 1 tab.

  17. Contribution of charge symmetry breaking interactions in binding energy difference of mirror nuclei

    International Nuclear Information System (INIS)

    Asghari, M.

    2006-01-01

    Nolen-Schiffer Anomaly in mirror nuclei due to the NN interactions with isospin mixing between T=0 and T=1 mesons of the same spin and parity are investigated. With the computation of coulomb energy along with the charge symmetry breaking effects provide a reasonably accurate description of binding energy differences between 39 Ca- 39 K , 41 Sc- 41 Ca mirror nuclei

  18. Scaling laws for trace impurity confinement: a variational approach

    International Nuclear Information System (INIS)

    Thyagaraja, A.; Haas, F.A.

    1990-01-01

    A variational approach is outlined for the deduction of impurity confinement scaling laws. Given the forms of the diffusive and convective components to the impurity particle flux, we present a variational principle for the impurity confinement time in terms of the diffusion time scale and the convection parameter, which is a non-dimensional measure of the size of the convective flux relative to the diffusive flux. These results are very general and apply irrespective of whether the transport fluxes are of theoretical or empirical origin. The impurity confinement time scales exponentially with the convection parameter in cases of practical interest. (orig.)

  19. SIMS analysis of isotopic impurities in ion implants

    International Nuclear Information System (INIS)

    Sykes, D.E.; Blunt, R.T.

    1986-01-01

    The n-type dopant species Si and Se used for ion implantation in GaAs are multi-isotopic with the most abundant isotope not chosen because of potential interferences with residual gases. SIMS analysis of a range of 29 Si implants produced by several designs of ion implanter all showed significant 28 Si impurity with a different depth distribution from that of the deliberately implanted 29 Si isotope. This effect was observed to varying degrees with all fifteen implanters examined and in every 29 Si implant analysed to date 29 Si + , 29 Si ++ and 30 Si implants all show the same effect. In the case of Se implantation, poor mass resolution results in the implantation of all isotopes with the same implant distribution (i.e. energy), whilst implants carried out with good mass resolution show the implantation of all isotopes with the characteristic lower depth distribution of the impurity isotopes as found in the Si implants. This effect has also been observed in p-type implants into GaAs (Mg) and for Ga implanted in Si. A tentative explanation of the effect is proposed. (author)

  20. Automatic kinetic Monte-Carlo modeling for impurity atom diffusion in grain boundary structure of tungsten material

    Directory of Open Access Journals (Sweden)

    Atsushi M. Ito

    2017-08-01

    Full Text Available The diffusion process of hydrogen and helium in plasma-facing material depends on the grain boundary structures. Whether a grain boundary accelerates or limits the diffusion speed of these impurity atoms is not well understood. In the present work, we proposed the automatic modeling of a kinetic Monte-Carlo (KMC simulation to treat an asymmetric grain boundary structure that corresponds to target samples used in fusion material experiments for retention and permeation. In this method, local minimum energy sites and migration paths for impurity atoms in the grain boundary structure are automatically found using localized molecular dynamics. The grain boundary structure was generated with the Voronoi diagram. Consequently, we demonstrate that the KMC simulation for the diffusion process of impurity atoms in the generated grain boundary structure of tungsten material can be performed.

  1. Effect of normal impurities on anisotropic superconductors with variable density of states

    International Nuclear Information System (INIS)

    Whitmore, M.D.; Carbotte, J.P.

    1982-01-01

    We develop a generalized BCS theory of impure superconductors with an anisotropic electron--electron interaction represented by the factorizable model introduced by Markowitz and Kadanoff, and a variable electronic density of states N(epsilon-c), assumed to peak at the Fermi energy, which is modeled by a Lorentzian superimposed on a uniform background. As the impurity scattering is increased, the enhancement of T/sub c/ by both the anisotropy and the peak in N(epsilon-c) is washed out. The reduction is investigated for different values of the anisotropy and different peak heights and widths. It is concluded that the effects of anisotropy and the peak are reduced together in such a way that any effect due to anisotropy is not easily distinguishable from that due to the peak

  2. Zirconium analysis. Impurities determination by spark mass specrometry

    International Nuclear Information System (INIS)

    Anon.

    Determination of impurities in zirconium, suitable for atomic content greater than 10 -8 but particularly adapted for low contents. The method is quantitative only if a reference sample is available (metallic impurities) [fr

  3. Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores

    Science.gov (United States)

    Benson, Mark L.; Faver, John C.; Ucisik, Melek N.; Dashti, Danial S.; Zheng, Zheng; Merz, Kenneth M.

    2012-05-01

    Two families of binding affinity estimation methodologies are described which were utilized in the SAMPL3 trypsin/fragment binding affinity challenge. The first is a free energy decomposition scheme based on a thermodynamic cycle, which included separate contributions from enthalpy and entropy of binding as well as a solvent contribution. Enthalpic contributions were estimated with PM6-DH2 semiempirical quantum mechanical interaction energies, which were modified with a statistical error correction procedure. Entropic contributions were estimated with the rigid-rotor harmonic approximation, and solvent contributions to the free energy were estimated with several different methods. The second general methodology is the empirical score LISA, which contains several physics-based terms trained with the large PDBBind database of protein/ligand complexes. Here we also introduce LISA+, an updated version of LISA which, prior to scoring, classifies systems into one of four classes based on a ligand's hydrophobicity and molecular weight. Each version of the two methodologies (a total of 11 methods) was trained against a compiled set of known trypsin binders available in the Protein Data Bank to yield scaling parameters for linear regression models. Both raw and scaled scores were submitted to SAMPL3. Variants of LISA showed relatively low absolute errors but also low correlation with experiment, while the free energy decomposition methods had modest success when scaling factors were included. Nonetheless, re-scaled LISA yielded the best predictions in the challenge in terms of RMS error, and six of these models placed in the top ten best predictions by RMS error. This work highlights some of the difficulties of predicting binding affinities of small molecular fragments to protein receptors as well as the benefit of using training data.

  4. Resonance energy transfer study on the proximity relationship between the GTP binding site and the rifampicin binding site of Escherichia coli RNA polymerase

    International Nuclear Information System (INIS)

    Kumar, K.P.; Chatterji, D.

    1990-01-01

    Terbium(III) upon complexation with guanosine 5'-triphosphate showed remarkable enhancement of fluorescence emission at 488 and 545 nm when excited at 295 nm. Analysis of the binding data yielded a value for the mean K d between Tb(III) and GTP of 0.2 μM, with three binding sites for TB(III) on GTP. 31 P and 1 H NMR measurements revealed that Tb(III) mainly binds the phosphate moiety of GTP. Fluorescence titration of the emission signals of the TbGTP complex with varying concentrations of Escherichia coli RNA polymerase resulted in a K d values of 4 μM between the TbGTP and the enzyme. It was observed that TbGTP can be incorporated in the place of GTP during E. coli RNA polymerase catalyzed abortive synthesis of dinucleotide tetraphosphate at T7A2 promoter. Both the substrate TbGTP and the inhibitor of the initiation of transcription rifampicin bind to the β-subunit of E. coli RNA polymerase. This allows the measurement of the fluorescence excited-state energy transfer from the donor TbGTP-RNA polymerase to the acceptor rifampicin. Both emission bands of Tb(III) overlap with the rifampicin absorption, and the distances at 50% efficiency of energy transfer were calculated to be 28 and 24 angstrom for the 488- and 545-nm emission bands, respectively. The distance between the substrate binding site and the rifampicin binding site on the β-subunit of E. coli RNA polymerase was measured to be around 30 angstrom. This suggest that the nature of inhibition of transcription by rifampicin is essentially noncompetitive with the substrate

  5. Isospin impurity and super-allowed β transitions

    International Nuclear Information System (INIS)

    Sagawa, H.; Van Giai Nguyen; Suzuki, T.

    1999-01-01

    We study the effect of isospin impurity on the super-allowed Fermi β decay using microscopic HF and RPA (or TDA) model taking into account CSB and CIB interactions. It is found that the isospin impurity of N = Z nuclei gives enhancement of the sum rule of Fermi transition probabilities. On the other hand, the super-allowed transitions between odd-odd J = 0 nuclei and even-even J = 0 nuclei are quenched because on the cancellation of the isospin impurity effects of mother and daughter nuclei. An implication of the calculated Fermi transition rate on the unitarity of Cabbibo-Kobayashi-Maskawa mixing matrix is also discussed. (authors)

  6. Dynamics of impurities in the scrape-off layer

    International Nuclear Information System (INIS)

    Stangeby, P.C.; Commission of the European Communities, Abingdon

    1988-01-01

    Impurity modelling of the Scrape-Off Layer, SOL, is reviewed. Simple analytic models are sometimes adequate for relating central impurity levels to edge plasma conditions and for explaining the patterns of net erosion/deposition found on limiters. More sophisticated approaches, which are also necessary, are categorized and reviewed. A plea is made for the acquisition of a more comprehensive data base of edge plasma properties since reliable impurity modelling appears to be dependent on more extensive use of experimental input. (author)

  7. The optimisation of limiter geometry to reduce impurity influx in tokamaks

    International Nuclear Information System (INIS)

    Matthews, G.F.; McCracken, G.M.; Sewell, P.; Goodall, D.H.J.; Stangeby, P.C.; Pitcher, C.S.

    1987-01-01

    Conventional limiters are designed to withstand large power loadings and hence are constructed with surfaces at grazing angles to the toroidal magnetic field. As a result any impurities released from the limiter surface are projected towards the centre of the plasma and are poorly screened from it. The impurity control limiter (ICL), an alternative concept which has an inverted geometry is discussed. The ICL shape is designed to direct the impurities towards the wall. Results are presented from a two-dimensional neutral particle code which maps the ionisation of carbon physically sputtered by deuterons from a carbon limiter. This ionisation source is coupled to a one-dimensional impurity transport code which calculates the implied central impurity density. The results demonstrate that the ICL achieves impurity control in two ways. Firstly, many of the sputtered impurities directed towards the wall are not ionised and return to the wall as neutrals. Secondly, much of the ionisation which does occur is located in the scrape-off layer. Here there is a strong ion sink which may also be enhanced by the flow of hydrogenic ions entraining impurity ions created close to the limiter surface. We conclude that a reduction in central impurity density of a factor of 10 is possible in a Tokamak such as DITE provided that the limiter is the main source of impurities. (author)

  8. Research in Hydrogen Passivation of Defects and Impurities in Silicon: Final Report, 2 May 2000-2 July 2003

    International Nuclear Information System (INIS)

    Ashok, S.

    2004-01-01

    This subcontract report describes hydrogenating Si samples by different methods such as low-energy implantation, electron cyclotron resonance (ECR) plasma, and thermal diffusion. The samples were provided through NREL. The experimental work, carried out at Penn State, involved the study of hydrogen interaction with defects, trapping, migration, and formation of complexes. The principal vehicle for the latter study was ion implantation, and the intent to understand mechanisms of defect passivation and activation by hydrogen. NREL implemented a study of hydrogen passivation of impurities and defects in silicon solar cells. The work included theoretical and experimental components performed at different universities. The theoretical studies consisted of the calculation of the structure and parameters related to hydrogen diffusion and interactions of hydrogen with transition-metal impurities in silicon. Experimental studies involved measurements of hydrogen and hydrogen-impurity complexes, and diffusion properties of various species of hydrogen in Si. The experimental work at Penn State included introduction of hydrogen in a variety of PV Si by ECR plasma, low-energy ion implantation, and thermal diffusion. The specific tasks were the evaluation of hydrogen interaction with defects engineered by ion implantation; defect passivation, activation, and migration in hydrogenated Si under thermal anneal; and electrical activity of hydrogen-impurity complexes. Electrical characterization entailed I-V and C-V measurements, spreading resistance, and deep-level transient spectroscopy (DLTS)

  9. Sampling and energy evaluation challenges in ligand binding protein design.

    Science.gov (United States)

    Dou, Jiayi; Doyle, Lindsey; Jr Greisen, Per; Schena, Alberto; Park, Hahnbeom; Johnsson, Kai; Stoddard, Barry L; Baker, David

    2017-12-01

    The steroid hormone 17α-hydroxylprogesterone (17-OHP) is a biomarker for congenital adrenal hyperplasia and hence there is considerable interest in development of sensors for this compound. We used computational protein design to generate protein models with binding sites for 17-OHP containing an extended, nonpolar, shape-complementary binding pocket for the four-ring core of the compound, and hydrogen bonding residues at the base of the pocket to interact with carbonyl and hydroxyl groups at the more polar end of the ligand. Eight of 16 designed proteins experimentally tested bind 17-OHP with micromolar affinity. A co-crystal structure of one of the designs revealed that 17-OHP is rotated 180° around a pseudo-two-fold axis in the compound and displays multiple binding modes within the pocket, while still interacting with all of the designed residues in the engineered site. Subsequent rounds of mutagenesis and binding selection improved the ligand affinity to nanomolar range, while appearing to constrain the ligand to a single bound conformation that maintains the same "flipped" orientation relative to the original design. We trace the discrepancy in the design calculations to two sources: first, a failure to model subtle backbone changes which alter the distribution of sidechain rotameric states and second, an underestimation of the energetic cost of desolvating the carbonyl and hydroxyl groups of the ligand. The difference between design model and crystal structure thus arises from both sampling limitations and energy function inaccuracies that are exacerbated by the near two-fold symmetry of the molecule. © 2017 The Authors Protein Science published by Wiley Periodicals, Inc. on behalf of The Protein Society.

  10. Impurities or a neutral Fermi surface? A further examination of the low-energy ac optical conductivity of SmB6

    Science.gov (United States)

    Laurita, N. J.; Morris, C. M.; Koohpayeh, S. M.; Phelan, W. A.; McQueen, T. M.; Armitage, N. P.

    2018-05-01

    Recent experiments have uncovered evidence of low energy excitations in the bulk of SmB6 that are perhaps associated with unconventional quasiparticles, bringing into question whether this Kondo "insulator" is truly insulating in the bulk. Recently, we demonstrated that SmB6 possesses significant in-gap bulk ac conduction far in excess of typical disordered semiconductors. Whether such conduction is an intrinsic feature of SmB6, suggesting the formation of an exotic state, or residual conduction from impurities continues to be a topic of debate. Here, we further examine the origin of the ac optical conductivity of SmB6 in light of recent experimental and theoretical developments. The optical conductivity of SmB6 is shown to possess distinct regimes of either dominant free carrier or localized response contributions. The free carrier response is found to be in good qualitative agreement with previous literature, although quantitative differences are revealed and discussed. The localized response, which dominates at the lowest temperatures, is analyzed in the context of models of either in-gap impurity states or an exotic neutral Fermi surface. The charge density or effective mass of this low temperature in-gap conductivity is extracted through a conductivity sum rule analysis and found to be in general alignment with both models in the appropriate limits. Our results shed further light on the nature of the in-gap states of SmB6.

  11. Effects of Density and Impurity on Edge Localized Modes in Tokamaks

    Science.gov (United States)

    Zhu, Ping

    2017-10-01

    Plasma density and impurity concentration are believed to be two of the key elements governing the edge tokamak plasma conditions. Optimal levels of plasma density and impurity concentration in the edge region have been searched for in order to achieve the desired fusion gain and divertor heat/particle load mitigation. However, how plasma density or impurity would affect the edge pedestal stability may have not been well known. Our recent MHD theory modeling and simulations using the NIMROD code have found novel effects of density and impurity on the dynamics of edge-localized modes (ELMs) in tokamaks. First, previous MHD analyses often predict merely a weak stabilizing effect of toroidal flow on ELMs in experimentally relevant regimes. We find that the stabilizing effects on the high- n ELMs from toroidal flow can be significantly enhanced with the increased edge plasma density. Here n denotes the toroidal mode number. Second, the stabilizing effects of the enhanced edge resistivity due to lithium-conditioning on the low- n ELMs in the high confinement (H-mode) discharges in NSTX have been identified. Linear stability analysis of the experimentally constrained equilibrium suggests that the change in the equilibrium plasma density and pressure profiles alone due to lithium-conditioning may not be sufficient for a complete suppression of the low- n ELMs. The enhanced resistivity due to the increased effective electric charge number Zeff after lithium-conditioning provides additional stabilization of the low- n ELMs. These new effects revealed in our theory analyses may help further understand recent ELM experiments and suggest new control schemes for ELM suppression and mitigation in future experiments. They may also pose additional constraints on the optimal levels of plasma density and impurity concentration in the edge region for H-mode tokamak operation. Supported by National Magnetic Confinement Fusion Science Program of China Grants 2014GB124002 and 2015GB

  12. Impurity confinement and transport in high confinement regimes without edge localized modes on DIII-D

    Energy Technology Data Exchange (ETDEWEB)

    Grierson, B. A., E-mail: bgriers@pppl.gov; Nazikian, R. M.; Solomon, W. M. [Princeton Plasma Physics Laboratory, Princeton University, Princeton, New Jersey 08543 (United States); Burrell, K. H.; Garofalo, A. M.; Belli, E. A.; Staebler, G. M.; Evans, T. E.; Smith, S. P.; Chrobak, C. [General Atomics, P.O. Box 85608, San Diego, California 92186-5608 (United States); Fenstermacher, M. E. [Lawerence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550 (United States); McKee, G. R. [Department of Engineering Physics, University of Wisconsin-Madison, Madison, Wisconsin 53796 (United States); Orlov, D. M. [Center for Energy Research, University of California San Diego, 9500 Gilman Dr., La Jolla, California 92093-0417 (United States); Chrystal, C. [University of California San Diego, 9500 Gilman Dr., La Jolla, California 92093-0417 (United States)

    2015-05-15

    Impurity transport in the DIII-D tokamak [J. L. Luxon, Nucl. Fusion 42, 614 (2002)] is investigated in stationary high confinement (H-mode) regimes without edge localized modes (ELMs). In plasmas maintained by resonant magnetic perturbation (RMP), ELM-suppression, and QH-mode, the confinement time of fluorine (Z = 9) is equivalent to that in ELMing discharges with 40 Hz ELMs. For selected discharges with impurity injection, the impurity particle confinement time compared to the energy confinement time is in the range of τ{sub p}/τ{sub e}≈2−3. In QH-mode operation, the impurity confinement time is shown to be smaller for intense, coherent magnetic, and density fluctuations of the edge harmonic oscillation than weaker fluctuations. Transport coefficients are derived from the time evolution of the impurity density profile and compared to neoclassical and turbulent transport models NEO and TGLF. Neoclassical transport of fluorine is found to be small compared to the experimental values. In the ELMing and RMP ELM-suppressed plasma, the impurity transport is affected by the presence of tearing modes. For radii larger than the mode radius, the TGLF diffusion coefficient is smaller than the experimental value by a factor of 2–3, while the convective velocity is within error estimates. Low levels of diffusion are observed for radii smaller than the tearing mode radius. In the QH-mode plasma investigated, the TGLF diffusion coefficient is higher inside of ρ=0.4 and lower outside of 0.4 than the experiment, and the TGLF convective velocity is more negative by a factor of approximately 1.7.

  13. Anomalous temperature behavior of Sn impurities

    International Nuclear Information System (INIS)

    Haskel, D.; Shechter, H.; Stern, E.A.; Newville, M.; Yacoby, Y.

    1993-01-01

    Sn impurities in Pb and Ag hosts have been investigated by Moessbauer effect and in Pb by x-ray-absorption fine-structure (XAFS) studies. The Sn atoms are dissolved up to at least 2 at. % in Pb and up to at least 8 at. % in Ag for the temperature ranges investigated. The concentration limit for Sn-Sn interactions is 1 at. % for Pb and 2 at. % for Ag as determined experimentally by lowering the Sn concentration until no appreciable change occurs in the Moessbauer effect. XAFS measurements verify that the Sn impurities in Pb are dissolved and predominantly at substitutional sites. For both hosts the temperature dependence of the spectral intensities of isolated Sn impurities below a temperature T 0 is as expected for vibrating about a lattice site. Above T 0 the Moessbauer spectral intensity exhibits a greatly increased rate of drop-off with temperature without appreciable broadening. This drop-off is too steep to be explained by ordinary anharmonic effects and can be explained by a liquidlike rapid hopping of the Sn, localized about a lattice site. Higher-entropy-density regions of radii somewhat more than an atomic spacing surround such impurities, and can act as nucleation sites for three-dimensional melting

  14. Theoretical studies of Anderson impurity models

    International Nuclear Information System (INIS)

    Glossop, M.T.

    2000-01-01

    A Local Moment Approach (LMA) is developed for single-particle excitations of a symmetric single impurity Anderson model (SIAM) with a soft-gap hybridization vanishing at the Fermi level, Δ I ∝ vertical bar W vertical bar r with r > 0, and for the generic asymmetric case of the 'normal' (r = 0) SIAM. In all cases we work within a two-self-energy description with local moments introduced explicitly from the outset, and in which single-particle excitations are coupled dynamically to low-energy transverse spin fluctuations. For the soft-gap symmetric SIAM, the resultant theory is applicable on all energy scales, and captures both the spin-fluctuation regime of strong coupling (large-U), as well as the weak coupling regime where it is perturbatively exact for those r-domains in which perturbation theory in U is non-singular. While the primary emphasis is on single-particle dynamics, the quantum phase transition between strong coupling (SC) and local moment (LM) phases can also be addressed directly; for the spin-fluctuation regime in particular a number of asymptotically exact results are thereby obtained, notably for the behaviour of the critical U c (r) separating SC/LM states and the Kondo scale w m (r) characteristic of the SC phase. Results for both single-particle spectra and SG/LM phase boundaries are found to agree well with recent numerical renormalization group (NRG) studies; and a number of further testable predictions are made. Single-particle spectra are examined systematically for both SC and LM states; in particular, for all 0 ≤ r 0 SC phase which, in agreement with conclusions drawn from recent NRG work, may be viewed as a non-trivial but natural generalization of Fermi liquid physics. We also reinvestigate the problem via the NRG in light of the predictions arising from the LMA: all are borne out and excellent agreement is found. For the asymmetric single impurity Anderson model (ASIAM) we establish general conditions which must be satisfied

  15. Interaction of ring dark solitons with ring impurities in Bose-Einstein condensates

    International Nuclear Information System (INIS)

    Xue Jukui

    2005-01-01

    The interaction of ring dark solitons/vortexes with the ring-shaped repulsive and attractive impurities in two-dimensional Bose-Einstein condensates is investigated numerically. Very rich interaction phenomena are obtained, i.e., not only the interaction between the ring soliton and the impurity, but also the interaction between vortexes and the impurity. The interaction characters, i.e., snaking of ring soliton, quasitrapping or reflection of ring soliton and vortexes by the impurity, strongly depend on initial ring soliton velocity, impurity strength, initial position of ring soliton and impurity. The numerical results also reveal that ring dark solitons/vortexes can be trapped and dragged by an adiabatically moving attractive ring impurity

  16. Strong quantum scarring by local impurities

    Science.gov (United States)

    Luukko, Perttu J. J.; Drury, Byron; Klales, Anna; Kaplan, Lev; Heller, Eric J.; Räsänen, Esa

    2016-11-01

    We discover and characterise strong quantum scars, or quantum eigenstates resembling classical periodic orbits, in two-dimensional quantum wells perturbed by local impurities. These scars are not explained by ordinary scar theory, which would require the existence of short, moderately unstable periodic orbits in the perturbed system. Instead, they are supported by classical resonances in the unperturbed system and the resulting quantum near-degeneracy. Even in the case of a large number of randomly scattered impurities, the scars prefer distinct orientations that extremise the overlap with the impurities. We demonstrate that these preferred orientations can be used for highly efficient transport of quantum wave packets across the perturbed potential landscape. Assisted by the scars, wave-packet recurrences are significantly stronger than in the unperturbed system. Together with the controllability of the preferred orientations, this property may be very useful for quantum transport applications.

  17. Impurities that cause difficulty in stripping actinides from commercial tetraalkylcarbamoylmethylphosphonates

    International Nuclear Information System (INIS)

    Bahner, C.T.; Shoun, R.R.; McDowell, W.J.

    1977-09-01

    Dihexyl[(diethylcarbamoyl)methyl]phosphonate (DHDECMP) in diethylbenzene extracts actinides well from 6 M nitric acid solution, but commercially available DHDECMP contains impurities which interfere with stripping the actinides from the organic extract. DHDECMP purified by molecular distillation does not contain these impurities, but the pot residue contains increased concentrations of them. Heating the purified DHDECMP causes the formation of products which interfere with stripping in the same way, suggesting that high temperatures employed in the manufacture of DHDECMP may produce the offending impurities. These impurities can be separated from the heat-decomposed material or the pot residues by dilution with a large volume of hexanes (causing part of the impurities to separate as a second liquid phase) followed by equilibration of the hexane solution with dilute alkali. After the treatment with hexane and dilute alkali, the DHDECMP is readily recovered and functions well in the actinide extraction process. Dibutyl[(dibutylcarbamoyl)methyl]-phosphonate (DBDBCMP) and di(2-ethylhexyl)[(diethylcarbamoyl)-methyl]phosphonate (DEHDECMP) are purified less effectively by these methods. Similar separation methods using diethylbenzene or CCl 4 as solvent do not remove impurities as completely as the hexane process. Impurities can also be removed from a benzene solution of the DHDECMP pot residue by passing it through a column packed with silica gel or diethylaminoethyl cellulose. These impurities have been separated into fractions for analytical examination by use of various solvents and by column chromatography. Hexyl hydrogen [(diethylcarbamoyl)methyl]-phosphonate has been identified tentatively as a principal objectionable impurity. Dihexyl phosphoric acid and possibly dihexylphosphonate have been identified in other fractions

  18. COREDIV modelling of JET ILW discharges with different impurity seeding: nitrogen, neon, argon and krypton

    Directory of Open Access Journals (Sweden)

    Ivanova-Stanik Irena

    2017-03-01

    Full Text Available Numerical simulations with the COREDIV code of JET H-mode discharges with 25 MW of auxiliary heating in the ITER-like wall (ILW configuration with different impurity seedings – nitrogen (N, neon (Ne, argon (Ar and krypton (Kr – are presented. All simulations have been performed with the same transport model and input discharge parameters like auxiliary heating, volume average plasma density, confinement factor. Only the seeded impurity puff rate was changed in the calculations. It appears that for the considered heating power of 25 MW and relatively low volume electron average density = 6.2 × 1019 m−3, impurity seeding is necessary. It has been found that for every gas at the maximum level of the seeding rate, allowed by the code convergence, the power to the plate is reduced up to 2–4 MW, with electron temperature at the plate of about 2 eV, indicating semi-detached conditions in the divertor region. It should be noted, however, that in cases with low and medium Z impurity (N, Ne and Ar, tungsten radiation is a significant part of radiation losses and stays above 22–32% of the total energy losses, but for high Z impurity (Kr it is reduced up to 10% of the total losses. The maximum of the Kr radiation is between the pedestal region and separatrix, showing that radiative mantle can be created, which might have a strong influence on the plasma parameters in the pedestal region.

  19. Synthesis, Isolation and Characterization of Process-Related Impurities in Oseltamivir Phosphate

    Directory of Open Access Journals (Sweden)

    Yogesh Kumar Sharma

    2012-01-01

    Full Text Available Three known impurities in oseltamivir phosphate bulk drug at level 0.1% (ranging from 0.05-0.1% were detected by gradient reverse phase high performance liquid chromatography. These impurities were preliminarily identified by the mass number of the impurities. Different experiments were conducted and finally the known impurities were synthesized and characterized.

  20. Projection-reduction method applied to deriving non-linear optical conductivity for an electron-impurity system

    Directory of Open Access Journals (Sweden)

    Nam Lyong Kang

    2013-07-01

    Full Text Available The projection-reduction method introduced by the present authors is known to give a validated theory for optical transitions in the systems of electrons interacting with phonons. In this work, using this method, we derive the linear and first order nonlinear optical conductivites for an electron-impurity system and examine whether the expressions faithfully satisfy the quantum mechanical philosophy, in the same way as for the electron-phonon systems. The result shows that the Fermi distribution function for electrons, energy denominators, and electron-impurity coupling factors are contained properly in organized manners along with absorption of photons for each electron transition process in the final expressions. Furthermore, the result is shown to be represented properly by schematic diagrams, as in the formulation of electron-phonon interaction. Therefore, in conclusion, we claim that this method can be applied in modeling optical transitions of electrons interacting with both impurities and phonons.