Modeling of the structure and properties of oxygen vacancies in amorphous silica

International Nuclear Information System (INIS)

Mukhopadhyay, Sanghamitra; Sushko, Peter V.; Stoneham, A. Marshall; Shluger, Alexander L.

2004-01-01

We used an embedded cluster method to predict and characterize possible structural types of neutral and positively charged oxygen vacancies in amorphous silica. Defects were treated at 70 different oxygen sites of continuous random network amorphous structure generated using classical molecular dynamics. The neutral vacancies are characterized by a wide distribution of formation energies and structural parameters. Our modeling predicts the two major structural types of positively charged vacancies (E ' centers): dimer and dangling bond centers. The local structure of both types of centers depends on the medium range structure of the surrounding amorphous network. The majority of the dangling bond centers are unpuckered. We used structural 'fingerprints' derived from similar calculations of oxygen vacancy type centers in quartz and from experiment to find two other structural types of dangling bond centers: the puckered configuration and the back-projected configuration of E ' centers. In each case we find a distribution of both structural and EPR parameters. However, the average values of the EPR parameters for all dangling bond configurations are very similar. The structural criteria which favor the formation of different types of centers in the original amorphous structure are formulated in terms of the average Si-O distance of oxygen ion with its two neighboring silicon ions

Roles of Pauli correlations, channel couplings, and shake-off in ion-induced KL/sup v/ and K2L/sup v/ multiple-vacancy production

International Nuclear Information System (INIS)

Becker, R.L.; Ford, A.L.; Reading, J.F.

1983-01-01

Cross sections for target K-plus-L-shell multiple-vacancy production by ions can be inferred from experimental measurements of K x-ray and Auger satellite intensities. The theory of K/sup n/L/sup v/ multiple-vacancy distributions has been generalized from the single-particle model (the statistically independent electron approximation) to the independent Fermi particle model. The Pauli correlations (electron exchange terms) are found to nearly cancel in many cases because of a tendency toward random phases. This results in the first quantal demonstration that the vacancy distribution is nearly binomial (but slightly narrower). Calculations have been generalized from the traditional first-order approximations to unitary approximations (first Magnus and coupled-channels) which correctly predict the saturation of the mean vacancy probability with increasing projectile charge. The recent availability of satellite and hypersatellite data for the same collision system makes possible the beginning of an investigation of the effects of increased removal energies and increased shaking in hypersatellites (K 2 L/sup v/) as compared with satellites. We review our unified treatment of ion-plus-shaking induced amplitudes for L-vacancy production accompanying ion-generated K-holes. Calculations for C 6+ + Ne satellite and hypersatellite vacancy distributions are presented

Improving the Performance of Layered Oxide Cathode Materials with Football-Like Hierarchical Structure for Na-Ion Batteries by Incorporating Mg2+ into Vacancies in Na-Ion Layers.

Science.gov (United States)

Li, Zheng-Yao; Wang, Huibo; Chen, Dongfeng; Sun, Kai; Yang, Wenyun; Yang, Jinbo; Liu, Xiangfeng; Han, Songbai

2018-04-09

The development of advanced cathode materials is still a great interest for sodium-ion batteries. The feasible commercialization of sodium-ion batteries relies on the design and exploitation of suitable electrode materials. This study offers a new insight into material design to exploit high-performance P2-type cathode materials for sodium-ion batteries. The incorporation of Mg 2+ into intrinsic Na + vacancies in Na-ion layers can lead to a high-performance P2-type cathode material for sodium-ion batteries. The materials prepared by the coprecipitation approach show a well-defined morphology of secondary football-like hierarchical structures. Neutron power diffraction and refinement results demonstrate that the incorporation of Mg 2+ into intrinsic vacancies can enlarge the space for Na-ion diffusion, which can increase the d-spacing of the (0 0 2) peak and the size of slabs but reduce the chemical bond length to result in an enhanced rate capability and cycling stability. The incorporation of Mg 2+ into available vacancies and a unique morphology make Na 0.7 Mg 0.05 Mn 0.8 Ni 0.1 Co 0.1 O 2 a promising cathode, which can be charged and discharged at an ultra-high current density of 2000 mA g -1 with an excellent specific capacity of 60 mAh g -1 . This work provides a new insight into the design of electrode materials for sodium-ion batteries. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Direct observation of the vacancy structure of depleted zones in tungsten ion irradiated at 100K

International Nuclear Information System (INIS)

Wei, C.Y.; Seidman, D.N.

1978-12-01

The structure of depleted zones (DZs) created by the in-situ irradiation of tungsten specimens, at 10 0 K, with 30 keV W + , Mo + or Cr + ions has been studied by field-ion microscopy. As the mass of the 30 keV ion was decreased the following observations were made: (1) the spatial extent of the DZs increased; (2) the vacancy concentration within the DZs decreased; (3) the fraction of isolated monovacancies increased; and (4) subcascades formed within the DZs

Photoconversion and dynamic hole recycling process in anion vacancies in neutron-irradiated MgO crystals

International Nuclear Information System (INIS)

Monge, M.A.; Gonzalez, R.; Munoz Santiuste, J.E.; Pareja, R.; Chen, Y.; Kotomin, E.A.; Popov, A.I.

1999-01-01

Optical spectroscopy and theory demonstrate that photon excitation of the positively charged anion vacancies (F + centers) at 5.0 eV in neutron-irradiated MgO crystals releases holes that are subsequently trapped at V-type centers, which are cation vacancies charge compensated by impurities, such as Al 3+ , F - , and OH - ions. The concentration of trapped-hole centers was found to exceed that of available anion vacancies. The disproportionately large amount of holes produced is attributed to a dynamic recycling process, by which the F + center serves to release a hole to the V-type centers and subsequently trap a hole from an Fe 3+ ion. The net effect was the increase of V-type centers mostly at the expense of Fe 3+ ions. It was also shown that concurrently there was a component which distributed holes directly from Fe 3+ to the V-type centers. copyright 1999 The American Physical Society

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

International Nuclear Information System (INIS)

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

1999-01-01

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

Vacancy clusters at nanoparticle surfaces

Energy Technology Data Exchange (ETDEWEB)

Xu, J.; Moxom, J.; Somieski, B.; White, C.W. [Oak Ridge National Lab., TN (United States); Mills, A.P. Jr. [Bell Labs., Lucent Technologies, Murray Hill, NJ (United States); Suzuki, R.; Ishibashi, S. [Electrotechnical Lab., Tsukuba, Ibaraki (Japan); Ueda, A.; Henderson, D. [Physics Dept., Fisk Univ., Nashville, TN (United States)

2001-07-01

We detect vacancy clusters at Au nanoparticle surfaces using a combination of positron lifetime spectroscopy, 1- detector, and 2-detector measurements of Doppler broadening of annihilation radiation. Gold nanoparticles are formed by MeV implantation of gold ions into MgO (100) followed by annealing. Clusters of two Mg and two O vacancies (v{sub 4}) are attached to the gold nanoparticle surfaces within the projected range (R{sub p}). (orig.)

Vacancy clusters at nanoparticle surfaces

International Nuclear Information System (INIS)

Xu, J.; Moxom, J.; Somieski, B.; White, C.W.; Mills, A.P. Jr.; Suzuki, R.; Ishibashi, S.; Ueda, A.; Henderson, D.

2001-01-01

We detect vacancy clusters at Au nanoparticle surfaces using a combination of positron lifetime spectroscopy, 1- detector, and 2-detector measurements of Doppler broadening of annihilation radiation. Gold nanoparticles are formed by MeV implantation of gold ions into MgO (100) followed by annealing. Clusters of two Mg and two O vacancies (v 4 ) are attached to the gold nanoparticle surfaces within the projected range (R p ). (orig.)

High density nitrogen-vacancy sensing surface created via He{sup +} ion implantation of {sup 12}C diamond

Energy Technology Data Exchange (ETDEWEB)

Kleinsasser, Ed E., E-mail: edklein@uw.edu [Department of Electrical Engineering, University of Washington, Seattle, Washington 98195-2500 (United States); Stanfield, Matthew M.; Banks, Jannel K. Q. [Department of Physics, University of Washington, Seattle, Washington 98195-1560 (United States); Zhu, Zhouyang; Li, Wen-Di [HKU-Shenzhen Institute of Research and Innovation (HKU-SIRI), Shenzhen 518000 (China); Department of Mechanical Engineering, The University of Hong Kong, Pokfulam, Hong Kong (China); Acosta, Victor M. [Department of Physics and Astronomy, Center for High Technology Materials, University of New Mexico, Albuquerque, New Mexico 87106 (United States); Watanabe, Hideyuki [Correlated Electronics Group, Electronics and Photonics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 5, 1-1-1, Higashi, Tsukuba, Ibaraki 305-8565 (Japan); Itoh, Kohei M. [School of Fundamental Science and Technology, Keio University, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522 (Japan); Fu, Kai-Mei C., E-mail: kaimeifu@uw.edu [Department of Electrical Engineering, University of Washington, Seattle, Washington 98195-2500 (United States); Department of Physics, University of Washington, Seattle, Washington 98195-1560 (United States)

2016-05-16

We present a promising method for creating high-density ensembles of nitrogen-vacancy centers with narrow spin-resonances for high-sensitivity magnetic imaging. Practically, narrow spin-resonance linewidths substantially reduce the optical and RF power requirements for ensemble-based sensing. The method combines isotope purified diamond growth, in situ nitrogen doping, and helium ion implantation to realize a 100 nm-thick sensing surface. The obtained 10{sup 17 }cm{sup −3} nitrogen-vacancy density is only a factor of 10 less than the highest densities reported to date, with an observed 200 kHz spin resonance linewidth over 10 times narrower.

Effects of internal hydrogen on the vacancy loop formation probability in Al

International Nuclear Information System (INIS)

Bui, T.X.; Sirois, E.; Robertson, I.M.

1990-04-01

The effect of internal hydrogen on the formation of vacancy dislocation loops from heavy-ion generated displacement cascades in Al has been investigated. Samples of high-purity aluminum and aluminum containing 900 and 1300 appM of hydrogen were irradiated at room temperature with 50 keV Kr+ ions. The ion dose rate was typically 2 x 10 10 ions cm -2 sec -1 and the ion dose was between 10 11 and 10 13 ion cm -2 . Under these irradiation conditions, dislocation loops were observed in all compositions, although the formation probability was relatively low (less than 10 percent of the displacement cascades produced a vacancy loop). The loop formation probability was further reduced by the presence of hydrogen. No difference in the geometry or the size of the loops created in the hydrogen free and hydrogen charged samples was found. These results are difficult to interpret, and the explanation may lie in the distribution and form of the hydrogen. To account for the large hydrogen concentrations and from calculations of the energy associated with hydrogen entry into aluminum, it has been suggested that the hydrogen enters the aluminum lattice with an accompanying vacancy. This will create hydrogen-vacancy complexes in the material; two dimensional complexes have been detected in the hydrogen-charged, but unirradiated, samples by the small-angle x-ray scattering technique. The possibility of these complexes trapping the vacancies produced by the cascade process exists thus lowering the formation probability. However, such a mechanism must occur within the lifetime of the cascade. Alternatively, if a displacement cascade overlaps with the hydrogen-vacancy complexes, the lower atomic density of the region will result in an increase in the cascade volume (decrease in the local vacancy concentration) which will also reduce the loop formation probability

Improving ion irradiated high Tc Josephson junctions by annealing: The role of vacancy-interstitial annihilation

International Nuclear Information System (INIS)

Sirena, M.; Matzen, S.; Bergeal, N.; Lesueur, J.; Faini, G.; Bernard, R.; Briatico, J.; Crete, D. G.

2007-01-01

The authors have studied the annealing effect in the transport properties of high T c Josephson junctions (JJs) made by ion irradiation. Low temperature annealing (80 deg. C) increases the JJ coupling temperature (T J ) and the I c R n product, where I c is the critical current and R n the normal resistance. They have found that the spread in JJ characteristics can be reduced by sufficient long annealing times, increasing the reproducibility of ion irradiated Josephson junctions. The characteristic annealing time and the evolution of the spread in the JJ characteristics can be explained by a vacancy-interstitial annihilation process rather than by an oxygen diffusion one

Fast self-diffusion of ions in CH ₃ NH ₃ PbI ₃ : the interstiticaly mechanism versus vacancy-assisted mechanism

Energy Technology Data Exchange (ETDEWEB)

Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang; Wei, Su-Huai

2016-01-01

The stability of organic-inorganic halide perovskites is a major challenge for their applications and has been extensively studied. Among the possible underlying reasons, ion self-diffusion has been inferred to play important roles. While theoretical studies congruously support that iodine is more mobile, experimental studies only observe the direct diffusion of the MA ion and possible diffusion of iodine. The discrepancy may result from the incomplete understanding of ion diffusion mechanisms. With the help of first-principles calculations, we studied ion diffusion in CH3NH3PbI3 (MAPbI3) through not only the vacancy-assisted mechanisms presumed in previous theoretical studies, but also the neglected interstiticaly mechanisms. We found that compared to the diffusion through the vacancy-assisted mechanism, MA ion diffusion through the interstiticaly mechanism has a much smaller barrier which could explain experimental observations. For iodine diffusion, both mechanisms can yield relatively small barriers. Depending on the growth conditions, defect densities of vacancies and interstitials can vary and so do the diffusion species as well as diffusion mechanisms. Our work thus supports that both MA and iodine ion diffusion could contribute to the performance instability of MAPbI3. While being congruous with experimental results, our work fills the research gap by providing a full understanding of ion diffusion in halide perovskites.

Vacancy identification in Co+ doped rutile TiO2 crystal with positron annihilation spectroscopy

Science.gov (United States)

Qin, X. B.; Zhang, P.; Liang, L. H.; Zhao, B. Z.; Yu, R. S.; Wang, B. Y.; Wu, W. M.

2011-01-01

Co-doped rutile TiO2 films were synthesized by ion implantation. Variable energy positron annihilation Doppler broadening spectroscopy and coincidence Doppler broadening measurements were performed for identification of the vacancies. A newly formed type of vacancy can be concluded by the S-W plot and the CDB results indicated that the oxygen vacancy (VO) complex Ti-Co-VO and/or Ti-VO are formed with Co ions implantation and the vacancy concentration is increased with increase of dopant dose.

Size of oxide vacancies in fluorite and perovskite structured oxides

DEFF Research Database (Denmark)

Chatzichristodoulou, Christodoulos; Norby, Poul; Hendriksen, Peter Vang

2015-01-01

An analysis of the effective radii of vacancies and the stoichiometric expansion coefficient is performed on metal oxides with fluorite and perovskite structures. Using the hard sphere model with Shannon ion radii we find that the effective radius of the oxide vacancy in fluorites increases...... with increasing ion radius of the host cation and that it is significantly smaller than the radius of the oxide ion in all cases, from 37% smaller for HfO2 to 13 % smaller for ThO2. The perovskite structured LaGaO3 doped with Sr or Mg or both is analyzed in some detail. The results show that the effective radius...... of an oxide vacancy in doped LaGaO3 is only about 6 % smaller than the oxide ion. In spite of this the stoichiometric expansion coefficient (a kind of chemical expansion coefficient) of the similar perovskite, LaCrO3, is significantly smaller than the stoichiometric expansion coefficient of the fluorite...

Ion-bombardment-induced reduction in vacancies and its enhanced effect on conductivity and reflectivity in hafnium nitride films

Energy Technology Data Exchange (ETDEWEB)

Gu, Zhiqing; Wang, Jiafu; Hu, Chaoquan; Zhang, Xiaobo; Dang, Jianchen; Gao, Jing; Zheng, Weitao [Jilin University, School of Materials Science and Engineering, Key Laboratory of Mobile Materials, MOE, and State Key Laboratory of Superhard Materials, Changchun (China); Zhang, Sam [Nanyang Technological University, School of Mechanical and Aerospace Engineering, Singapore (Singapore); Wang, Xiaoyi [Chinese Academy of Sciences, Key Laboratory of Optical System Advanced Manufacturing Technology, Changchun Institute of Optics, Fine Mechanics and Physics, Changchun (China); Chen, Hong [Jilin University, Department of Control Science and Engineering, Changchun (China)

2016-08-15

Although the role of ion bombardment on electrical conductivity and optical reflectivity of transition metal nitrides films was reported previously, the results were controversial and the mechanism was not yet well explored. Here, we show that proper ion bombardment, induced by applying the negative bias voltage (V{sub b}), significantly improves the electrical conductivity and optical reflectivity in rocksalt hafnium nitride films regardless of level of stoichiometry (i.e., in both near-stoichiometric HfN{sub 1.04} and over-stoichiometric HfN{sub 1.17} films). The observed improvement arises from the increase in the concentration of free electrons and the relaxation time as a result of reduction in nitrogen and hafnium vacancies in the films. Furthermore, HfN{sub 1.17} films have always much lower electrical conductivity and infrared reflectance than HfN{sub 1.04} films for a given V{sub b}, owing to more hafnium vacancies because of larger composition deviation from HfN exact stoichiometry (N:Hf = 1:1). These new insights are supported by good agreement between experimental results and theoretical calculations. (orig.)

Photoluminescence related to Gd3+:N-vacancy complex in GaN:Gd multi-quantum wells

International Nuclear Information System (INIS)

Almokhtar, Mohamed; Emura, Shuichi; Koide, Akihiro; Fujikawa, Takashi; Asahi, Hajime

2015-01-01

Highlights: • We grew Gd-doped GaN multi-quantum wells (MQWs) with quantum layer thickness of one nm by MBE. • The X-ray absorption near edge structure spectra observed at Gd LIII-edge indicate a nitrogen vacancy adjacent to Gd substituting the Ga ion in Gd-doped GaN MQW. • The photoluminescence of the samples is discussed considering the formation of a Gd 3+ :Nitrogen-vacancy complex. • A model is presented considering exciton-polaron formation trapped in defect sites around the Gd 3+ :N-vacancy complex in Gd-doped GaN MQWs. - Abstract: The photoluminescence of Gd-doped GaN multi-quantum wells (MQWs) is presented and discussed considering the formation of a Gd 3+ :Nitrogen-vacancy (N-vacancy) complex. A lower energy photoluminescence peak was observed for the Gd-doped GaN MQW sample with respect to the main peak assigned to a neutral donor bound exciton (D 0 X) of the undoped GaN MQW sample. The X-ray absorption near edge structure spectrum observed at Gd L III -edge indicates a nitrogen vacancy adjacent to the Gd substituting the Ga ion in Gd-doped GaN MQW sample. Local stresses around the Gd dopants in Gd-doped GaN matrix generated due to the larger diameter of the Gd 3+ ion with respect to the Ga 3+ ion can be relieved by the creation of vacancies. The lower formation energy of N-vacancies in GaN matrix introduce them as a preferred candidate to relieve the generated stresses. A Gd 3+ :N-vacancy complex consisting of a Gd 3+ ion and the created nitrogen vacancy adjacent to the Gd 3+ dopant is likely to form in GaN:Gd matrix. The lower photoluminescence peak energy observed in the Gd-doped GaN MQW sample is assigned to the recombination of an exciton captured at the Gd 3+ :N-vacancy complex forming a small polaron-like state. A model is presented considering the small exciton-polaron population in defect sites captured around the Gd 3+ ions in the Gd-doped GaN

Multiple vacancy production by high energy heavy ions

International Nuclear Information System (INIS)

Becker, R.L.; Ford, A.L.; Reading, J.F.

1984-01-01

The theory of atomic collisions has two ingredients: collision theory and atomic structure theory. The collision theories differ with respect to (A) the collision dynamics and (B) the treatment of the relative motion of the projectile and target nuclei. With regard to the dynamics multiple vacancy production is of fundamental interest because it is a signature for and probe of strong interactions between the projectile and the target electrons. For projectiles of large nuclear charge, Z/sub p/, especially for those which are highly stripped so as to have a large ionic charge, q, the interaction becomes strong enough to give a high probability of multiple vacancy production and a breakdown of perturbation theory. The familiar first and second Born approximations and their off-shoots cease to be adequate. Not even the recent strong-potential Born approximation (see Taulbjerg 1984) is sufficient, because the weaker of the potentials generated by the projectile and the target nuclei, respectively, is treated in first order. One needs a unitary, non-perturbative collision theory. At present this is generally available for multiple vacancy production only in the form of the highly numerical coupled channels theory (Becker et al. 1983, 1984b). For special problems analytically tractable models have been devised. For example, a simple, unitary, geometrical encounter probability model for the calculation of p/sub L/(0), the inclusive L-shell vacancy probability per electron in collisions with impact parameter B = 0, has been introduced by Sulik et al. (1984) and further developed by Sulik and Hock (1984). Along with earlier coupled-channels calculations (Becker et al. 1984ab) and first Magnus calculations (Becker et al. 1984b), this model is able to describe the saturation of p/sub L/(0) with Z/sub p/ at fixed impact speed, v, whereas all the first-order theories predict p/sub L/ proportional to Z/sub p/ 2 , which eventually exceeds unity

Total K-vacancy production in Ne (10 MeV) traversing Al

International Nuclear Information System (INIS)

Groeneveld, K.O.; Kolb, B.; Schader, J.; Sevier, K.D.

1976-01-01

Deexcitation of projectile inner shell vacancies created while traversing a solid foil may take place via competing processes: a) vacancy sharing with foil atoms in close impacts, b) radiative and non-radiative electron capture, and c) such X-ray and Auger electron transitions are possible in the heavy ion projectile. The change in K-vacancy creation with foil thickness can be investigated by measuring either projectile or target X-rays where the vacancies are created by Coulomb excitation and process a. In the system Ne (10 MeV) on Al, detecting Al K X-rays, the Ne K-vacancy production probability has been determined. (orig.) [de

Study of surface by ion scattering with simultaneous formation of inner shell vacancies

International Nuclear Information System (INIS)

Zinov'ev, A.N.

2002-01-01

The program on modeling the atomic particles scattering, making it possible to account for the change in the particles charge state in each collision act with an account of the additional ionization, is developed. It is shown, that the additional ionization of the departing particles due to the decay of vacancies in the inner shells increases the accuracy of the surface composition analysis. The algorithm of deriving from the experimental data the information on the dependence of the particles neutralization probability on the distance from the surface is proposed and the conclusion is made on the necessity of accounting for the recharge process for neutralization of the ions with the q>2 [ru

Vacancy-indium clusters in implanted germanium

KAUST Repository

Chroneos, Alexander I.

2010-04-01

Secondary ion mass spectroscopy measurements of heavily indium doped germanium samples revealed that a significant proportion of the indium dose is immobile. Using electronic structure calculations we address the possibility of indium clustering with point defects by predicting the stability of indium-vacancy clusters, InnVm. We find that the formation of large clusters is energetically favorable, which can explain the immobility of the indium ions. © 2010 Elsevier B.V. All rights reserved.

Vacancy-indium clusters in implanted germanium

KAUST Repository

Chroneos, Alexander I.; Kube, R.; Bracht, Hartmut A.; Grimes, Robin W.; Schwingenschlö gl, Udo

2010-01-01

Secondary ion mass spectroscopy measurements of heavily indium doped germanium samples revealed that a significant proportion of the indium dose is immobile. Using electronic structure calculations we address the possibility of indium clustering with point defects by predicting the stability of indium-vacancy clusters, InnVm. We find that the formation of large clusters is energetically favorable, which can explain the immobility of the indium ions. © 2010 Elsevier B.V. All rights reserved.

Vacancy identification in Co+ doped rutile TiO2 crystal with positron annihilation spectroscopy

International Nuclear Information System (INIS)

Ma Minyang; Qin Xiubo; Wang Baoyi; Wu Weiming

2013-01-01

Background: Room temperature Diluted Magnetic Semiconductor (DMS) is a critical path in the study of spin-electronic devices, but there are many disputes in the intrinsic properties and origin of the room temperature ferromagnetism. Positron annihilation spectroscopy (PAS) is a powerful technique for evaluating vacancy-type defects. Purpose: We aim to establish the relationship between the defect structure and ferromagnetism of the materials by analyzing the parameters of positron annihilation. Methods: Co-doped rutile TiO 2 films were synthesized by ion implantation and extensively studied by variable energy positron annihilation Doppler broadening spectroscopy (DBS) and coincidence Doppler broadening (CDB) measurements with variable energy slow positron beam for identification of the vacancies. Results: The results of DBS showed that a newly formed type of vacancy could be concluded by the S-W plot and the CDB results indicated that the oxygen vacancy (Vo) complex Ti-Co-Vo and/or Ti-Vo were formed with Co ions implantation and the vacancy concentration increased with increasing dopant dose. Conclusion: We identify that the generation of Ti-Vo and/or Ti-Co-Vo vacancy complex are induced by the existence of excess Ti 3d electrons around the oxygen vacancy. (authors)

Vacancy profile in reverse osmosis membranes studied by positron annihilation lifetime measurements and molecular dynamics simulations

International Nuclear Information System (INIS)

Shimazu, A; Shintani, T; Hirose, M; Goto, H; Suzuki, R; Kobayashi, Y

2013-01-01

The positron annihilation technique using a slow positron beam can be used for the study of the vacancy profiles in typical reverse osmosis (RO) membranes. In this study, the vacancy profile in the polyamide membrane that exhibits a high permselectivity between ions and water was studied using the positron annihilation technique and molecular dynamics simulations. Ortho-positronium (o-Ps) lifetimes in the surface region of the membranes were evaluated by using a slow positron beam. The diffusion behavior of Na + and water in the polyamides was simulated by molecular dynamics (MD) methods using the TSUBAME2 supercomputer at the Tokyo Institute of Technology and discussed with the vacancy profile probed by the o-Ps. The results suggested that the large hydration size of Na + compared to the vacancy size in the polyamides contributes to the increased diffusivity selectivity of water/Na + that is related to the NaCl desalination performance of the membrane. Both the hydration size of the ions and the vacancy size appeared to be significant parameters to discuss the diffusivity selectivity of water/ions in typical polyamide membranes.

Characterization of vacancy-type defects induced by the implantation of Se and Si ions into GaAs by a slow positron beam

International Nuclear Information System (INIS)

Fujii, Satoshi; Shikata, Shinichi; Wei Long; Tanigawa, Shoichiro.

1992-01-01

Variable-energy (0-30keV) positron beam studies have been carried out on 200 keV Se-implanted and 70 keV Si-implanted GaAs specimens before and after annealing for electrical activation. From the measurements of Doppler broadened profiles as a function of incident positron energy, it was found that vacancy clusters with high concentration were introduced in the annealed specimen after Se implantation. From the parallel measurement of electrical characteristics, a higher activation efficiency was found for the higher concentration of vacancy clusters. That fact implies that electrons supplied by the activation of Se also convert the charge state of As vacancies from positive to negative. In contrast, no vacancy clusters were introduced in the Si-implanted GaAs. (author)

Inner-shell vacancy production and mean charge states of MeV/u Fe, Co, Ni and Cu ions in Au and Bi solid targets

Energy Technology Data Exchange (ETDEWEB)

Ciortea, C. E-mail: ciortea@tandem.nipne.ro; Dumitriu, Dana; Enescu, Sanda E.; Enulescu, A.; Fluerasu, Daniela; Piticu, I.; Szilagyi, Z.S

2002-06-01

The average charge states of 0.1-1.5 MeV/u Fe, Co, Ni and Cu ions in solid Au and Bi targets have been determined, by estimating the mean numbers of outer-shell spectator vacancies during the K-vacancy decay. The latter quantities were obtained from the yield and energy shifts of the K{alpha}, {beta} X-rays, by comparing with calculations in the independent electron approximation. The reported equilibrium charges, mostly characteristic for the inside of the target, are in fairly agreement with Nikolaev and Dmitriev semi-empirical formula [Phys. Lett. 28A (1968) 277].

Vacancy complexes induce long-range ferromagnetism in GaN

KAUST Repository

Zhang, Zhenkui

2014-11-14

By means of density functional theory, we argue that ferromagnetism in GaN can be induced by vacancy complexes. Spin polarization originates from the charge compensation between neutral N and Ga vacancies. Defect formation energy calculations predict that a vacancy complex of two positively charged N vacancies and one doubly negative Ga vacancy is likely to form. This defect complex induces a net moment of 1 μB, which is localized around the negative Ga center and exhibits pronounced in-plane ferromagnetic coupling. In contrast to simple Ga vacancy induced ferromagnetism, the proposed picture is in line with the fact that N vacancies have a low formation energy. Formation energies indicate mutual stabilization of the intrinsic defects in GaN.

Vacancy complexes induce long-range ferromagnetism in GaN

Energy Technology Data Exchange (ETDEWEB)

Zhang, Zhenkui; Schwingenschlögl, Udo, E-mail: Udo.Schwingenschlogl@kaust.edu.sa, E-mail: Iman.Roqan@kaust.edu.sa; Roqan, Iman S., E-mail: Udo.Schwingenschlogl@kaust.edu.sa, E-mail: Iman.Roqan@kaust.edu.sa [Physical Sciences and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900 (Saudi Arabia)

2014-11-14

By means of density functional theory, we argue that ferromagnetism in GaN can be induced by vacancy complexes. Spin polarization originates from the charge compensation between neutral N and Ga vacancies. Defect formation energy calculations predict that a vacancy complex of two positively charged N vacancies and one doubly negative Ga vacancy is likely to form. This defect complex induces a net moment of 1 μ{sub B}, which is localized around the negative Ga center and exhibits pronounced in-plane ferromagnetic coupling. In contrast to simple Ga vacancy induced ferromagnetism, the proposed picture is in line with the fact that N vacancies have a low formation energy. Formation energies indicate mutual stabilization of the intrinsic defects in GaN.

Vacancy complexes induce long-range ferromagnetism in GaN

KAUST Repository

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

2014-01-01

By means of density functional theory, we argue that ferromagnetism in GaN can be induced by vacancy complexes. Spin polarization originates from the charge compensation between neutral N and Ga vacancies. Defect formation energy calculations predict that a vacancy complex of two positively charged N vacancies and one doubly negative Ga vacancy is likely to form. This defect complex induces a net moment of 1 μB, which is localized around the negative Ga center and exhibits pronounced in-plane ferromagnetic coupling. In contrast to simple Ga vacancy induced ferromagnetism, the proposed picture is in line with the fact that N vacancies have a low formation energy. Formation energies indicate mutual stabilization of the intrinsic defects in GaN.

Mechanism of dopant-vacancy association in α-quartz GeO2

KAUST Repository

Wang, Hao; Chroneos, Alexander; Schwingenschlö gl, Udo

2013-01-01

Improving the electron mobility of devices such as Ge metal oxide semiconductor field effect transistors requires good Ge/dielectric interfaces. GeO2 thus is reconsidered as a passivation layer for Ge. However, O-vacancies need to be controlled as they have a deleterious impact on the properties. We employ electronic structure calculations to investigate the introduction of trivalent ions (Al, Y, and La) in α-quartz GeO2. The binding energies of the dopant-vacancy pairs reveal that dopants can be used to control the O-vacancies and reduce the induced dangling bonds. It is proposed that the introduction of Al will limit the concentration of O-vacancies at low Fermi energy.

Mechanism of dopant-vacancy association in α-quartz GeO2

KAUST Repository

Wang, Hao

2013-02-28

Improving the electron mobility of devices such as Ge metal oxide semiconductor field effect transistors requires good Ge/dielectric interfaces. GeO2 thus is reconsidered as a passivation layer for Ge. However, O-vacancies need to be controlled as they have a deleterious impact on the properties. We employ electronic structure calculations to investigate the introduction of trivalent ions (Al, Y, and La) in α-quartz GeO2. The binding energies of the dopant-vacancy pairs reveal that dopants can be used to control the O-vacancies and reduce the induced dangling bonds. It is proposed that the introduction of Al will limit the concentration of O-vacancies at low Fermi energy.

Vacancy-acceptor complexes in germanium produced by ion implantation

Energy Technology Data Exchange (ETDEWEB)

Feuser, U.; Vianden, R. (Inst. fuer Strahlen- und Kernphysik, Univ. Bonn (Germany)); Alves, E.; Silva, M.F. da (Dept. de Fisica, ICEN/LNETI, Sacavem (Portugal)); Szilagyi, E.; Paszti, F. (Central Research Inst. for Physics, Hungarian Academy of Sciences, Budapest (Hungary)); Soares, J.C. (Centro de Fisica Nuclear, Univ. Lisbon (Portugal))

1991-07-01

Combining results obtained by the {gamma}-{gamma} perturbed angular correlation method, Rutherford backscattering and elastic recoil detection of hydrogen, a defect complex formed in germanium by indium implantation is identified as a vacancy trapped by the indium probe. (orig.).

Quantum corrections to conductivity in graphene with vacancies

Science.gov (United States)

Araujo, E. N. D.; Brant, J. C.; Archanjo, B. S.; Medeiros-Ribeiro, G.; Alves, E. S.

2018-06-01

In this work, different regions of a graphene device were exposed to a 30 keV helium ion beam creating a series of alternating strips of vacancy-type defects and pristine graphene. From magnetoconductance measurements as function of temperature, density of carriers and density of strips we show that the electron-electron interaction is important to explain the logarithmic quantum corrections to the Drude conductivity in graphene with vacancies. It is known that vacancies in graphene behave as local magnetic moments that interact with the conduction electrons and leads to a logarithmic correction to the conductance through the Kondo effect. However, our work shows that it is necessary to account for the non-homogeneity of the sample to avoid misinterpretations about the Kondo physics due the difficulties in separating the electron-electron interaction from the Kondo effect.

Vacancies in functional materials for clean energy storage and harvesting: the perfect imperfection.

Science.gov (United States)

Li, Guowei; Blake, Graeme R; Palstra, Thomas T M

2017-03-21

Vacancies exist throughout nature and determine the physical properties of materials. By manipulating the density and distribution of vacancies, it is possible to influence their physical properties such as band-gap, conductivity, magnetism, etc. This can generate exciting applications in the fields of water treatment, energy storage, and physical devices such as resistance-change memories. In this review, we focus on recent progress in vacancy engineering for the design of materials for energy harvesting applications. A brief discription of the concept of vacancies, the way to create and control them, as well as their fundamental properties, is first provided. Then, emphasis is placed on the strategies used to tailor vacancies for metal-insulator transitions, electronic structures, and introducing magnetism in non-magnetic materials. Finally, we present representative applications of different structures with vacancies as active electrode materials of lithium or sodium ion batteries, catalysts for water splitting, and hydrogen evolution.

Splitting of photoluminescent emission from nitrogen–vacancy centers in diamond induced by ion-damage-induced stress

International Nuclear Information System (INIS)

Olivero, P; Bosia, F; Fairchild, B A; Gibson, B C; Greentree, A D; Spizzirri, P; Prawer, S

2013-01-01

We report a systematic investigation on the spectral splitting of negatively charged, nitrogen–vacancy (NV − ) photoluminescent emission in single-crystal diamond induced by strain engineering. The stress fields arise from MeV ion-induced conversion of diamond to amorphous and graphitic material in regions proximal to the centers of interest. In low-nitrogen sectors of a high-pressure–high-temperature diamond, clearly distinguishable spectral components in the NV − emission develop over a range of ∼4.8 THz corresponding to distinct alignment of sub-ensembles which were mapped with micron spatial resolution. This method provides opportunities for the creation and selection of aligned NV − centers for ensemble quantum information protocols. (paper)

The effect of Ga vacancies on the defect and magnetic properties of Mn-doped GaN

International Nuclear Information System (INIS)

Kang, Joongoo; Chang, K. J.

2007-01-01

We perform first-principles theoretical calculations to investigate the effect of the presence of Ga vacancy on the defect and magnetic properties of Mn-doped GaN. When a Ga vacancy (V Ga ) is introduced to the Mn ions occupying the Ga lattice sites, a charge transfer occurs from the Mn d band to the acceptor levels of V Ga , and strong Mn-N bonds are formed between the Mn ion and the N atoms in the neighborhood of V Ga . The charge transfer and chemical bonding effects significantly affect the defect and magnetic properties of Mn-doped GaN. In a Mn-V Ga complex, which consists of a Ga vacancy and one Mn ion, the dangling bond orbital of the N atom involved in the Mn-N bond is electrically deactivated, and the remaining dangling bond orbitals of V Ga lead to the shallowness of the defect level. When a Ga vacancy forms a complex with two Mn ions located at a distance of about 6 A, which corresponds to the percolation length in determining the Curie temperature in diluted Mn-doped GaN, the Mn d band is broadened and the density of states at the Fermi level is reduced due to two strong Mn-N bonds. Although the broadening and depopulation of the Mn d band weaken the ferromagnetic stability between the Mn ions, the ferromagnetism is still maintained because of the lack of antiferromagnetic superexchange interactions at the percolation length

Diffusion of Li+ ion on graphene: A DFT study

International Nuclear Information System (INIS)

Zheng Jiming; Ren Zhaoyu; Guo Ping; Fang Li; Fan Jun

2011-01-01

Density functional theory investigations show that the Li + ion is stabilized at Center of hexagonal carbon ring with the distance of 1.84 Å from graphene surface. The potential barrier of Li + ion diffusion on the graphene surface, about 0.32 eV, is much lower than that of Li + ion penetrating the carbon ring which is 10.68 eV. When a vacancy of graphene exists, potential barrier about 10.25 eV for Li + ion penetrating the defect is still high, and the ability of the vacancy to sizing the Li + ion is also observed. Electronic densities of states show that the formation of a localized bond between Li atom and edge carbon of vacancy is the main reason for high potential barrier when Li + ion penetrate a vacancy. While Coulomb repulsion is the control factor for high potential barrier in case of Li + ion penetrating a carbon ring.

Localized versus itinerant states created by multiple oxygen vacancies in SrTiO3

Science.gov (United States)

Jeschke, Harald O.; Shen, Juan; Valentí, Roser

2015-02-01

Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density functional theory study of the lattice and electronic structure of SrTiO3 slabs with multiple oxygen vacancies, with a main focus on two vacancies near a titanium dioxide terminated SrTiO3 surface. We conclude based on total energies that the two vacancies preferably inhabit the first two layers, i.e. they cluster vertically, while in the direction parallel to the surface, the vacancies show a weak tendency towards equal spacing. Analysis of the nonmagnetic electronic structure indicates that oxygen defects in the surface TiO2 layer lead to population of Ti {{t}2g} states and thus itinerancy of the electrons donated by the oxygen vacancy. In contrast, electrons from subsurface oxygen vacancies populate Ti eg states and remain localized on the two Ti ions neighboring the vacancy. We find that both the formation of a bound oxygen-vacancy state composed of hybridized Ti 3eg and 4p states neighboring the oxygen vacancy as well as the elastic deformation after extracting oxygen contribute to the stabilization of the in-gap state.

Interaction of nitrogen with vacancy defects in N+-implanted ZnO studied using a slow positron beam

International Nuclear Information System (INIS)

Chen, Z.Q.; Maekawa, M.; Kawasuso, A.; Suzuki, R.; Ohdaira, T.

2005-01-01

ZnO crystals were implanted with N + , O + , and Al + , and co-implanted with O + /N + and Al + /N + ions. Positron annihilation measurements indicate introduction of vacancy clusters upon implantation. In the N + -implanted and Al + /N + co-implanted samples, these vacancy clusters are only partially annealed at 800 deg. C, as compared with their entire recovery in the O + - and Al + -implanted samples at 800-900 deg. C, suggesting a strong interaction between nitrogen and vacancy clusters. However, in the O + /N + co-implanted sample, most vacancy clusters disappear at 800 deg. C. Probably oxygen scavenges nitrogen to enhance the annealing of the vacancy clusters. Upon further annealing at 1000-1100 deg. C, nitrogen also forms stable complexes with thermally generated vacancies. These nitrogen-related vacancy complexes need high-temperature annealing at 1200-1250 deg. C to be fully removed

Vacancy Clusters on Surfaces of Au Nanoparticles Embedded in MgO

International Nuclear Information System (INIS)

Xu, Jun; Mills, A. P. Jr.; Ueda, A.; Henderson, D. O.; Suzuki, R.; Ishibashi, S.

1999-01-01

MeV implantation of gold ions into MgO(100) followed by annealing is a method to form gold nanoparticles for obtaining modified optical properties. We show from variable-energy positron spectroscopy that clusters of 2 Mg and 2 O vacancies (v 4 ) are attached to the gold nanoparticle surfaces within the projected range (R p ) . We also find that v 4 vacancy clusters are created at depths less than R p , and extend into the region greater than R p due to damage induced by knock-on collisions. (c) 1999 The American Physical Society

Emission of positive oxygen ions from ion bombardment of adsorbate-covered metal surfaces

International Nuclear Information System (INIS)

Kaurin, M.G.

1989-01-01

During ion bombardment of metal surfaces, collision cascades can result in the emission of sputtered secondary ions. Recent experiments, however, have suggested that the emission of positive ions of electronegative adsorbates can result from electronic processes rather than from processes involving elastic collisions. This dissertation presents the results of experiments studying the emission of positive oxygen ions from oxygen- and carbon-monoxide-covered transition metal surfaces during bombardment by 25-250 keV ions of neon, argon, and krypton. The systems studied may be grouped into four categories. For a nickel substrate with adsorbed oxygen, the emission of positive oxygen ions proceeds through collision cascades. For titanium and niobium with adsorbed oxygen, the emission of positive oxygen ions is proportional to the primary ion velocity, consistent with emission from electronic processes; for a given primary ion velocity, the oxygen ion yield is independent of primary ion species. For substrates of molybdenum and tungsten, the oxygen yield is proportional to primary ion velocity, but the yield also depends on the primary ion species for a given primary ion velocity in a manner that is consistent with emission resulting from electronic processes. For these two groups, except for titanium, the yields during neon ion bombardment do not extrapolate (assuming linearity with primary ion velocity) to a nonzero value at zero beam velocity. The magnitude of the oxygen ion yields from these targets is not consistent with that expected if the emission were induced by secondary electrons emitted during the ion bombardment

Reducing RN Vacancy Rate: A Nursing Recruitment Office Process Improvement Project.

Science.gov (United States)

Hisgen, Stephanie A; Page, Nancy E; Thornlow, Deirdre K; Merwin, Elizabeth I

2018-06-01

The aim of this study was to reduce the RN vacancy rate at an academic medical center by improving the hiring process in the Nursing Recruitment Office. Inability to fill RN positions can lead to higher vacancy rates and negatively impact staff and patient satisfaction, quality outcomes, and the organization's bottom line. The Model for Improvement was used to design and implement a process improvement project to improve the hiring process from time of interview through the position being filled. Number of days to interview and check references decreased significantly, but no change in overall time to hire and time to fill positions was noted. RN vacancy rate also decreased significantly. Nurse manager satisfaction with the hiring process increased significantly. Redesigning the recruitment process supported operational efficiencies of the organization related to RN recruitment.

Argon-ion charge distributions following near-threshold ionization

International Nuclear Information System (INIS)

Levin, J.C.

1990-01-01

When an atom is photoionized in an inner shell, there are two mechanisms by which the remaining electron cortege relaxes to fill the vacancy: x-ray emission and radiationless Auger and Coster-Kronig transitions. In the former, the inner-shell hole moves to a less tightly bound orbital without increasing the number of atomic vacancies. In Auger processes, however, the energy liberated by transfer of a less-tightly-bound electron to the inner-shell vacancy is transferred to another electron which is ejected into the continuum. In this case, the charge on the residual ion increases by one. Through a series of radiative and non-radiative processes, the initial vacancy bubbles up until all vacancies arrive at the outermost shell. Due to the many possible routes by which this may occur, there can be a broad distribution of residual ion charge states characteristic of the decay of a single inner-shell vacancy. Because so many processes can contribute to each charge state, it is difficult to determine the effect of each by examining the total ion charge distribution; the total-ion charge distribution represents an average over many effects. To overcome this limitation, the author has recently measured argon-ion production as a function of both photon energy and Auger decay channel following photoionization of K-shell electrons with highly monochromatic synchrotron radiation. When measured differential in decay channel, the ion charge distributions are greatly simplified. Analysis, in progress, of these simplified distributions will permit extraction of information about relative decay rates and shakeoff effects that is obscured in the single spectra

Enhanced diffusion of dopants in vacancy supersaturation produced by MeV implantation

International Nuclear Information System (INIS)

Venezia, V.C.; Univ. of North Texas, Denton, TX; Haynes, T.E.; Agarwal, A.; Lucent Technologies, Murray Hill, NJ; Gossmann, H.J.; Eaglesham, D.J.

1997-04-01

The diffusion of Sb and B markers has been studied in vacancy supersaturations produced by MeV Si implantation in float zone (FZ) silicon and bonded etch-back silicon-on-insulator (BESOI) substrates. MeV Si implantation produces a vacancy supersaturated near-surface region and an interstitial-rich region at the projected ion range. Transient enhanced diffusion (TED) of Sb in the near surface layer was observed as a result of a 2 MeV Si + , 1 x 10 16 /cm 2 , implant. A 4x larger TED of Sb was observed in BESOI than in FZ silicon, demonstrating that the vacancy supersaturation persists longer in BESOI than in FZ. B markers in samples with MeV Si implant showed a factor of 10x smaller diffusion relative to markers without the MeV Si + implant. This data demonstrates that a 2 MeV Si + implant injects vacancies into the near surface region

Elimination of carbon vacancies in 4H-SiC epi-layers by near-surface ion implantation: Influence of the ion species

Science.gov (United States)

Ayedh, H. M.; Hallén, A.; Svensson, B. G.

2015-11-01

The carbon vacancy (VC) is a prevailing point defect in high-purity 4H-SiC epitaxial layers, and it plays a decisive role in controlling the charge carrier lifetime. One concept of reducing the VC-concentration is based on carbon self-ion implantation in a near surface layer followed by thermal annealing. This leads to injection of carbon interstitials (Ci's) and annihilation of VC's in the epi-layer "bulk". Here, we show that the excess of C atoms introduced by the self-ion implantation plays a negligible role in the VC annihilation. Actually, employing normalized implantation conditions with respect to displaced C atoms, other heavier ions like Al and Si are found to be more efficient in annihilating VC's. Concentrations of VC below ˜2 × 1011 cm-3 can be reached already after annealing at 1400 °C, as monitored by deep-level transient spectroscopy. This corresponds to a reduction in the VC-concentration by about a factor of 40 relative to the as-grown state of the epi-layers studied. The negligible role of the implanted species itself can be understood from simulation results showing that the concentration of displaced C atoms exceeds the concentration of implanted species by two to three orders of magnitude. The higher efficiency for Al and Si ions is attributed to the generation of collision cascades with a sufficiently high energy density to promote Ci-clustering and reduce dynamic defect annealing. These Ci-related clusters will subsequently dissolve during the post-implant annealing giving rise to enhanced Ci injection. However, at annealing temperatures above 1500 °C, thermodynamic equilibrium conditions start to apply for the VC-concentration, which limit the net effect of the Ci injection, and a competition between the two processes occurs.

In-situ TEM visualization of vacancy injection and chemical partition during oxidation of Ni-Cr nanoparticles.

Science.gov (United States)

Wang, Chong-Min; Genc, Arda; Cheng, Huikai; Pullan, Lee; Baer, Donald R; Bruemmer, Stephen M

2014-01-14

Oxidation of alloy often involves chemical partition and injection of vacancies. Chemical partition is the consequence of selective oxidation, while injection of vacancies is associated with the differences of diffusivity of cations and anions. It is far from clear as how the injected vacancies behave during oxidation of metal. Using in-situ transmission electron microscopy, we captured unprecedented details on the collective behavior of injected vacancies during oxidation of metal, featuring an initial multi-site oxide nucleation, vacancy supersaturation, nucleation of a single cavity, sinking of vacancies into the cavity and accelerated oxidation of the particle. High sensitive energy dispersive x-ray spectroscopy mapping reveals that Cr is preferentially oxidized even at the initial oxidation, leading to a structure that Cr oxide is sandwiched near the inner wall of the hollow particle. The work provides a general guidance on tailoring of nanostructured materials involving multi-ion exchange such as core-shell structured composite nanoparticles.

Vacancy production in molybdenum by low energy light ion bombardment: computer simulation

International Nuclear Information System (INIS)

Hou, M.; Veen, A. van; Caspers, L.M.; Ypma, M.R.

1983-01-01

A comparison is made of the room temperature vacancy production measured with THDS (thermal helium desorption spectrometry) and the Frenkel pair production calculated in the binary collision approximation with MARLOWE for 0.5 to 3 keV He + ions and 1.5 keV protons injected into a Mo(110) crystal. Using the distributions of Frenkel pair separation distances calculated with MARLOWE for various values of the displacement threshold Esub(d), the experimental data are matched by selecting a cut-off radius Rsub(c) so that for separations larger than Rsub(c) the Frenkel pairs survive recombination. It became apparent that all experimental data could be reasonably described by a pair of parameters Esub(d) = 33 eV and Rsub(c) = 3.7 a 0 (a 0 is the lattice cell edge unit). The value of Esub(d) we found is close to the experimentally determined threshold energy for permanent displacements in Mo. A detailed analysis of the recombination process using the MARLOWE results shows that the found cut-off radius corresponds with an effective recombination radius Rsub(o) = 2.8 a 0 . In the literature lower (theoretical) values of Rsub(o) = 1.4 - 2.1 a 0 are quoted for correlated recombination of single Frenkel pairs in molybdenum. (orig.)

Calculation of Ion Charge State Distributions After Inner-Shell Ionization in Xe Atom

International Nuclear Information System (INIS)

Mohammedein, A.M.; Ghoneim, A.A.; Kandil, M.K.; Kadad, I.M.

2009-01-01

The vacancy cascades following initial inner-shell vacancies in single and multi-ionized atoms often lead to highly charged residual ions. The inner-shell vacancy produced by ionization processes may decay by either a radiative or non-radiative transition. In addition to the vacancy filling processes, there is an electron shake off process due to the change of core potential of the atom. In the calculation of vacancy cascades, the radiative (x-ray) and non-radiative (Auger and Coster-Kronig) branching ratios give valuable information on the de-excitation dynamics of an atom with inner-shell vacancy. The production of multi-charged ions yield by the Auger cascades following inner shell ionization of an atom has been studied both experimentally and theoretically. Multi-charged Xe ions following de-excitation of K, L 1 , L 2,3 , M 1 , M 2,3 and M 4,5 subshell vacancies are calculated using Monte-Carlo algorithm to simulate the vacancy cascade development. Fluorescence yield (radiative) and Auger, Coster- Kronig yield (non- radiative) are evaluated. The decay of K hole state through radiative transitions is found to be more probable than non-radiative transitions in the first step of de-excitation. On the other hand, the decay of L, M vacancies through non-radiative transitions are more probable. The K shell ionization in Xe atom mainly yields Xe 7+ , Xe 8+ , Xe 9+ and Xe 1 0 + ions, and the charged X 8+ ions are the highest. The main product from the L 1 shell ionization is found to be Xe 8+ , Xe 9+ ions, while the charged Xe 8+ ions predominate at L 2,3 hole states. The charged Xe 6+ , Xe 7+ and Xe 8+ ions mainly yield from 3s 1/2 and 3p 1/2 , 3/2 ionization, while Xe in 3d 3/2 , 5/2 hole states mainly turns into Xe 4+ and Xe 5+ ions. The present results are found to agree well with the experimental data. (author)

Multiphoton-Excited Fluorescence of Silicon-Vacancy Color Centers in Diamond

Science.gov (United States)

Higbie, J. M.; Perreault, J. D.; Acosta, V. M.; Belthangady, C.; Lebel, P.; Kim, M. H.; Nguyen, K.; Demas, V.; Bajaj, V.; Santori, C.

2017-05-01

Silicon-vacancy color centers in nanodiamonds are promising as fluorescent labels for biological applications, with a narrow, nonbleaching emission line at 738 nm. Two-photon excitation of this fluorescence offers the possibility of low-background detection at significant tissue depth with high three-dimensional spatial resolution. We measure the two-photon fluorescence cross section of a negatively charged silicon vacancy (Si -V- ) in ion-implanted bulk diamond to be 0.74 (19 )×10-50 cm4 s /photon at an excitation wavelength of 1040 nm. Compared to the diamond nitrogen-vacancy center, the expected detection threshold of a two-photon excited Si -V center is more than an order of magnitude lower, largely due to its much narrower linewidth. We also present measurements of two- and three-photon excitation spectra, finding an increase in the two-photon cross section with decreasing wavelength, and we discuss the physical interpretation of the spectra in the context of existing models of the Si -V energy-level structure.

Defect chemistry modelling of oxygen-stoichiometry, vacancy concentrations, and conductivity of (La1-xSrx)(y)MnO3 +/-delta

DEFF Research Database (Denmark)

Poulsen, F.W.

2000-01-01

model, based on delocalised electrons, electron holes and all B-ions being trivalent is given in Appendix A. The sequential mathematical method allows us to calculate the high temperature oxygen partial pressure dependent properties of (La1-xSrx)(y)MnO3+/-delta in a unified manner irrespective...... are calculated by the small polaron model containing only ionic species - the B-ion may be Mn-B' (Mn2+), Mn-B(x) (Mn3+), and Mn-B(Mn4+). The A/B-ratio = y greatly influences the oxygen stoichiometry, oxygen ion vacancy- and cation vacancy concentrations and the total conductivity. Calculations are given...

Evidence of oxygen vacancy and possible intermediate gap state in layered α-MoO{sub 3} single-crystal nanobelts

Energy Technology Data Exchange (ETDEWEB)

Chen, C.Z., E-mail: tcccz@shu.edu.cn; Li, Y.; Tang, X.D.

2016-01-15

Multilayered meso-structured MoO{sub 3} nanobelts have been synthesized by thermally oxidizing a molybdenum chip in a reduced oxygen atmosphere, with a view to disclosing the existence of oxygen vacancy and understanding the mechanism behind the influence of oxygen vacancy on the electronic structure of molybdenum oxides. Based on the measurements from X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscope (SEM) and transmission electron microscope (TEM), it is found that the as-grown sample is single-crystal α-MoO{sub 3} with a (001) preferred orientation, which shows an irregular belt-like morphology being composed of some ~20 nm single-crystal thin layers. The present sample includes a lot of oxygen vacancies in the lattice, as evidenced by the considerably reduced coordination number of the central Mo atoms from X-ray absorption spectra (XAS) as well as the red shift of the main Raman peaks. The existence of the oxygen vacancies are further tested by the photoluminescence (PL) results as the main emission peak shows an obvious red shift with the corresponding optical band gap reduced to 2.3 eV. Very importantly, an extra emission positioned at 738 nm (1.68 eV) is believed to originate from the recombination of the electrons from the intermediate band (IB) to the valence band (VB), and the formation of the IB in the gap is also caused by oxygen-ion vacancies.

Electronic structure of vacancies and vacancy clusters in simple metals

International Nuclear Information System (INIS)

Manninen, M.; Nieminen, R.M.

1978-05-01

The self-consistent density functional approach has been applied in a study of electronic properties of vacancies and vacancy clusters in simple metals. The electron density profiles and potentials have been obtained for spherical voids of varying size. The formation energies and residual resistivities have been calculated for vacancies using both perturbational and variational inclusion of discrete lattice effects. The relation of the void properties to the plane surface ones is studied, and the inadequacy of the jellium-based methods to high-index faces is demonstrated. (author)

Formation of thin film of negative and positive ions

Energy Technology Data Exchange (ETDEWEB)

Horino, Yuji; Tsubouchi, Nobuteru [Osaka National Research Inst., AIST, Ikeda (Japan)

1997-02-01

Positive and negative ions deposition apparatus (PANDA) was developed by us as new synthesis method of materials. This apparatus is able to form simultaneously or independently the positive and negative ion beams to separate the mass and to control the energy from 10 eV to 3 KeV. It consists of positive beam line, negative beam line and a film formation room. Microwave discharge ion source and plasma sputtering source are used as the positive ion and the negative ion source, respectably. The beam generation test was carried out. The negative ion beams were generated from silicon wafer (target) and measured by MS. The mass spectrum of extracted negative silicon beams showed mass number 28, 29, and 30 of Si{sup -} and Si{sub 2}{sup -}. It proved that ions were separated in the isotope level. Therefore, film, it`s purity is isotope level, may be formed by such ion beams. (S.Y.)

Trapping of oxygen vacancies on twin walls of CaTiO3: a computer simulation study

International Nuclear Information System (INIS)

Calleja, Mark; Dove, Martin T; Salje, Ekhard K H

2003-01-01

We have studied the atomic structure of [001] 90 deg. rotation twin walls in orthorhombic CaTiO 3 (symmetry Pbnm) at low temperature (10 K) and their effects on oxygen vacancies. The wall thickness was found to be 2.3 nm at T || T c and it was found that it is energetically favourable for such vacancies to reside in the wall, particularly when bridging titania ions in the (001) plane. The binding energy of an oxygen vacancy in the wall with respect to the bulk is calculated to be ≤ 1.2 eV

The ATLAS positive ion injector

International Nuclear Information System (INIS)

Shepard, K.W.; Bollinger, L.M.; Pardo, R.C.

1990-01-01

This paper reviews the design, construction status, and beam tests to date of the positive ion injector (PII) which is replacing the tandem injector for the ATLAS heavy-ion facility. PII consists of an ECR ion source on a 350 KV platform injecting a very low velocity superconducting linac. The linac is composed of an independently-phased array of superconducting four-gap interdigital resonators which accelerate over a velocity range of .006 to .05c. In finished form, PII will be able to inject ions as heavy as uranium into the existing ATLAS linac. Although at the present time little more than 50% of the linac is operational, the indenpently-phased array is sufficiently flexible that ions in the lower half of the periodic table can be accelerated and injected into ATLAS. Results of recent operational experience will be discussed. 5 refs

The ATLAS positive ion injector

Energy Technology Data Exchange (ETDEWEB)

Shepard, K.W.; Bollinger, L.M.; Pardo, R.C.

1990-01-01

This paper reviews the design, construction status, and beam tests to date of the positive ion injector (PII) which is replacing the tandem injector for the ATLAS heavy-ion facility. PII consists of an ECR ion source on a 350 KV platform injecting a very low velocity superconducting linac. The linac is composed of an independently-phased array of superconducting four-gap interdigital resonators which accelerate over a velocity range of .006 to .05c. In finished form, PII will be able to inject ions as heavy as uranium into the existing ATLAS linac. Although at the present time little more than 50% of the linac is operational, the indenpently-phased array is sufficiently flexible that ions in the lower half of the periodic table can be accelerated and injected into ATLAS. Results of recent operational experience will be discussed. 5 refs.

Vacancy-impurity centers in diamond: prospects for synthesis and applications

Science.gov (United States)

Ekimov, E. A.; Kondrin, M. V.

2017-06-01

The bright luminescence of impurity-vacancy complexes, combined with high chemical and radiation resistance, makes diamond an attractive platform for the production of single-photon emitters and luminescent biomarkers for applications in nanoelectronics and medicine. Two representatives of this kind of defects in diamond, silicon-vacancy (SiV) and germanium-vacancy (GeV) centers, are discussed in this review; their similarities and differences are demonstrated in terms of the more thoroughly studied nitrogen-vacancy (NV) complexes. The recent discovery of GeV luminescent centers opens a unique opportunity for the controlled synthesis of single-photon emitters in nanodiamonds. We demonstrate prospects for the high-pressure high-temperature (HPHT) technique to create single-photon emitters, not only as an auxiliary to chemical vapor deposition (CVD) and ion-implantation methods but also as a primary synthesis tool for producing color centers in nanodiamonds. Besides practical applications, comparative studies of these two complexes, which belong to the same structural class of defects, have a fundamental importance for deeper understanding of shelving levels, the electronic structure, and optical properties of these centers. In conclusion, we discuss several open problems regarding the structure, charge state, and practical application of these centers, which still require a solution.

Atlas positive-ion injector project

Energy Technology Data Exchange (ETDEWEB)

Pardo, R C; Bollinger, L M; Shepard, K W

1987-04-01

The goal of the Argonne Positive Ion Injector project is to replace the ATLAS tandem injector with a facility which will increase the beam currents presently available by a factor of 100 and to make beams of essentially all elements including uranium available at ATLAS. The beam quality expected from the facility will be at least as good as that of the tandem based ATLAS. The project combines two relatively new technologies - the electron cyclotron resonance ion source, which provides ions of high charge states at microampere currents, and rf superconductivity which has been shown to be capable of generating accelerating fields as high as 10 MV/m resulting in an essentially new method of acceleration for low-energy heavy ions.

Radiocarbon positive-ion mass spectrometry

Energy Technology Data Exchange (ETDEWEB)

Freeman, Stewart P.H.T.; Shanks, Richard P. [Scottish Universities Environmental Research Centre (SUERC), Scottish Enterprise Technology Park, East Kilbride G75 0QF (United Kingdom); Donzel, Xavier; Gaubert, Gabriel [Pantechnik S.A., 13 Rue de la Résistance, 14400 Bayeux (France)

2015-10-15

Proof-of-principle of a new mass spectrometric technique for radiocarbon measurement is demonstrated. Interfering nitrogen and hydrocarbon molecules are largely eliminated in a charge-exchange cell operating on non-metallic gas. The positive-to-negative ion conversion is the reverse of that conventionally used in accelerator mass spectrometry (AMS) and is compatible with plasma ion sources that may be significantly more efficient and capable of greater output than are AMS sputter ion sources. The Nanogan electron cyclotron resonance (ECR) ion source employed exhibited no sample memory and the >50 kyrs age range of AMS was reproduced. A bespoke prototype new instrument is now required to optimise the plasma and cell physics and to realise hypothetical performance gains over AMS.

Radiocarbon positive-ion mass spectrometry

International Nuclear Information System (INIS)

Freeman, Stewart P.H.T.; Shanks, Richard P.; Donzel, Xavier; Gaubert, Gabriel

2015-01-01

Proof-of-principle of a new mass spectrometric technique for radiocarbon measurement is demonstrated. Interfering nitrogen and hydrocarbon molecules are largely eliminated in a charge-exchange cell operating on non-metallic gas. The positive-to-negative ion conversion is the reverse of that conventionally used in accelerator mass spectrometry (AMS) and is compatible with plasma ion sources that may be significantly more efficient and capable of greater output than are AMS sputter ion sources. The Nanogan electron cyclotron resonance (ECR) ion source employed exhibited no sample memory and the >50 kyrs age range of AMS was reproduced. A bespoke prototype new instrument is now required to optimise the plasma and cell physics and to realise hypothetical performance gains over AMS.

Oxygen vacancy induced by La and Fe into ZnO nanoparticles to modify ferromagnetic ordering

International Nuclear Information System (INIS)

Verma, Kuldeep Chand; Kotnala, R.K.

2016-01-01

We reported long-range ferromagnetic interactions in La doped Zn 0.95 Fe 0.05 O nanoparticles that mediated through lattice defects or vacancies. Zn 0.92 Fe 0.05 La 0.03 O (ZFLaO53) nanoparticles were synthesized by a sol–gel process. X-ray fluorescence spectrum of ZFLaO53 detects the weight percentage of Zn, Fe, La and O. X-ray diffraction shows the hexagonal Wurtzite ZnO phase. The Rietveld refinement has been used to calculate the lattice parameters and the position of Zn, Fe, La and O atoms in the Wurtzite unit cell. The average size of ZFLaO53 nanoparticles is 99 nm. The agglomeration type product due to OH ions with La results into ZnO nanoparticles than nanorods that found in pure ZnO and Zn 0.95 Fe 0.05 O sample. The effect of doping concentration to induce Wurtzite ZnO structure and lattice defects has been analyzed by Raman active vibrational modes. Photoluminescence spectra show an abnormal emission in both UV and visible region, and a blue shift at near band edge is formed with doping. The room temperature magnetic measurement result into weak ferromagnetism but pure ZnO is diamagnetic. However, the temperature dependent magnetic measurement using zero-field and field cooling at dc magnetizing field 500 Oe induces long-range ferromagnetic ordering. It results into antiferromagnetic Neel temperature of ZFLaO53 at around 42 K. The magnetic hysteresis is also measured at 200, 100, 50 and 10 K measurement that indicate enhancement in ferromagnetism at low temperature. Overall, the La doping into Zn 0.95 Fe 0.05 O results into enhanced antiferromagnetic interaction as well as lattice defects/vacancies. The role of the oxygen vacancy as the dominant defects in doped ZnO must form Bound magnetic polarons has been described. - Graphical abstract: The long-range ferromagnetic order in Zn 0.92 Fe 0.05 La 0.03 O nanoparticles at low temperature measurements involves oxygen vacancy as the medium of magnetic interactions. - Highlights: • The La and Fe doping

Nonlinear effects in defect production by atomic and molecular ion implantation

International Nuclear Information System (INIS)

David, C.; Dholakia, Manan; Chandra, Sharat; Nair, K. G. M.; Panigrahi, B. K.; Amirthapandian, S.; Amarendra, G.; Varghese Anto, C.; Santhana Raman, P.; Kennedy, John

2015-01-01

This report deals with studies concerning vacancy related defects created in silicon due to implantation of 200 keV per atom aluminium and its molecular ions up to a plurality of 4. The depth profiles of vacancy defects in samples in their as implanted condition are carried out by Doppler broadening spectroscopy using low energy positron beams. In contrast to studies in the literature reporting a progressive increase in damage with plurality, implantation of aluminium atomic and molecular ions up to Al 3 , resulted in production of similar concentration of vacancy defects. However, a drastic increase in vacancy defects is observed due to Al 4 implantation. The observed behavioural trend with respect to plurality has even translated to the number of vacancies locked in vacancy clusters, as determined through gold labelling experiments. The impact of aluminium atomic and molecular ions simulated using MD showed a monotonic increase in production of vacancy defects for cluster sizes up to 4. The trend in damage production with plurality has been explained on the basis of a defect evolution scheme in which for medium defect concentrations, there is a saturation of the as-implanted damage and an increase for higher defect concentrations

Elimination of carbon vacancies in 4H-SiC epi-layers by near-surface ion implantation: Influence of the ion species

Energy Technology Data Exchange (ETDEWEB)

Ayedh, H. M.; Svensson, B. G. [University of Oslo, Department of Physics/Center for Materials Science and Nanotechnology, P.O. Box 1048 Blindern, N-0316 Oslo (Norway); Hallén, A. [School of Information and Communication Technology (ICT), Royal Institute of Technology, SE-164 40 Kista-Stockholm (Sweden)

2015-11-07

The carbon vacancy (V{sub C}) is a prevailing point defect in high-purity 4H-SiC epitaxial layers, and it plays a decisive role in controlling the charge carrier lifetime. One concept of reducing the V{sub C}-concentration is based on carbon self-ion implantation in a near surface layer followed by thermal annealing. This leads to injection of carbon interstitials (C{sub i}'s) and annihilation of V{sub C}'s in the epi-layer “bulk”. Here, we show that the excess of C atoms introduced by the self-ion implantation plays a negligible role in the V{sub C} annihilation. Actually, employing normalized implantation conditions with respect to displaced C atoms, other heavier ions like Al and Si are found to be more efficient in annihilating V{sub C}'s. Concentrations of V{sub C} below ∼2 × 10{sup 11} cm{sup −3} can be reached already after annealing at 1400 °C, as monitored by deep-level transient spectroscopy. This corresponds to a reduction in the V{sub C}-concentration by about a factor of 40 relative to the as-grown state of the epi-layers studied. The negligible role of the implanted species itself can be understood from simulation results showing that the concentration of displaced C atoms exceeds the concentration of implanted species by two to three orders of magnitude. The higher efficiency for Al and Si ions is attributed to the generation of collision cascades with a sufficiently high energy density to promote C{sub i}-clustering and reduce dynamic defect annealing. These C{sub i}-related clusters will subsequently dissolve during the post-implant annealing giving rise to enhanced C{sub i} injection. However, at annealing temperatures above 1500 °C, thermodynamic equilibrium conditions start to apply for the V{sub C}-concentration, which limit the net effect of the C{sub i} injection, and a competition between the two processes occurs.

Identification and quantification of oxygen vacancies in CeO{sub 2} nanocrystals and their role in formation of F-centers

Energy Technology Data Exchange (ETDEWEB)

Jaffari, G.Hassnain, E-mail: hassnain@qau.edu.pk [Department of Physics, Quaid-i-Azam University Islamabad (Pakistan); Imran, Ali [Department of Physics, Quaid-i-Azam University Islamabad (Pakistan); Bah, M. [Department of Materials Science and Engineering, University of Delaware, 19716, Newark, DE (United States); Ali, Awais; Bhatti, Arshad S. [Centre for Micro and Nano Devices, Department of Physics, COMSATS Institute of Information Technology, Park Road, Islamabad, 44000 (Pakistan); Qurashi, Umar Saeed [Department of Physics, Quaid-i-Azam University Islamabad (Pakistan); Ismat Shah, S. [Department of Materials Science and Engineering, University of Delaware, 19716, Newark, DE (United States); Department of Physics, University of Delaware, 19716, Newark, DE (United States)

2017-02-28

Highlights: • Detail crystal and electronic structural analysis was employed to quantify oxygen vacancies. • The Raman F{sub 2g} mode shifted towards lower wave number, exhibiting mode softening with broader and asymmetric peak. • Observation of absorption edge revealed presence of 4f band within the band gap. • PL emission studies revealed presence of F-centers with corresponding energy level located below 4f band. • Transitions associated by the F-center are mainly associated with 4f{sup 0} to 4f{sup 1}, F{sup ++} to 4f{sup 1} and 4f{sup 0} to F{sup +}. - Abstract: In this work we present synthesis and extensive characterization of Cerium oxide (CeO{sub 2}) nanocrystals. Comparison between the properties of as-prepared and air annealed nanoparticles has been carried out, with a goal to clearly identify the effect of oxygen vacancies on crystal, electronic and band structure. Detail crystal and electronic structural analysis was employed to quantify oxygen vacancies. Structural analysis confirmed that the formation of single phase cubic Fluorite structure for both as-prepared and annealed samples. Crystal and electronic structural studies confirmed that Ce ions exists in two oxidation states, Ce{sup +3} and Ce{sup +4}. Concentration of oxygen vacancies was larger in as-synthesis nanocrystal. A drastic decrease in oxygen vacancy concentration was observed for the sample annealed in air at 550 °C. For the as-prepared sample, the Raman allowed F{sub 2g} mode shifted towards lower wavenumber, exhibiting mode softening with broader and asymmetric peak. Observation of absorption edge revealed presence of 4f band within the band gap. Absorption with different band edge, confirmed different energy position of 4f level for the sample possessing oxygen vacancies. Blue shift of the band edge for as-prepared sample has been discussed in terms of increase in lattice parameter, formation of Ce{sup +3} ions, quantum confinement effect etc. Photoluminescence emission

Room-temperature vacancy migration in crystalline Si from an ion-implanted surface layer

DEFF Research Database (Denmark)

Larsen, Arne Nylandsted; Christensen, Carsten; Petersen, Jon Wulff

1999-01-01

Migration of vacancies in crystalline, n-type silicon at room temperature from Ge+-implanted (150 keV, 5×109–1×1011 cm–2) surface layers was studied by tracing the presence of P–V pairs (E centers) in the underlying layer using deep level transient spectroscopy (DLTS). Under the conditions we have......–Et[approximate]0.15 eV that has donor character. It is argued that the center associated with this line is most probably the P2–V complex; it anneals at about 550 K. A lower limit of the RT-diffusion coefficient of the doubly charged, negative vacancy is estimated to be 4×10–11 cm2/s. ©1999 American Institute...

Ion extraction from positively biased laser-ablation plasma

International Nuclear Information System (INIS)

Isono, Fumika; Nakajima, Mitsuo; Hasegawa, Jun; Horioka, Kazuhiko

2016-01-01

Ions were extracted through a grounded grid from a positively biased laser-ablation plasma and the behaviors were investigated. Since the plasma was positively biased against the grounded wall, we could extract the ions without insulated gap. We confirmed formation of a virtual anode when we increased the distance between the grid and the ion collector. Results also indicated that when the ion flux from the ablation plasma exceeded a critical value, the current was strongly suppressed to the space charge limited level due to the formation of virtual anode.

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

Energy Technology Data Exchange (ETDEWEB)

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

1996-10-01

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

Vacancy clustering and acceptor activation in nitrogen-implanted ZnO

Science.gov (United States)

Børseth, Thomas Moe; Tuomisto, Filip; Christensen, Jens S.; Monakhov, Edouard V.; Svensson, Bengt G.; Kuznetsov, Andrej Yu.

2008-01-01

The role of vacancy clustering and acceptor activation on resistivity evolution in N ion-implanted n -type hydrothermally grown bulk ZnO has been investigated by positron annihilation spectroscopy, resistivity measurements, and chemical profiling. Room temperature 220keV N implantation using doses in the low 1015cm-2 range induces small and big vacancy clusters containing at least 2 and 3-4 Zn vacancies, respectively. The small clusters are present already in as-implanted samples and remain stable up to 1000°C with no significant effect on the resistivity evolution. In contrast, formation of the big clusters at 600°C is associated with a significant increase in the free electron concentration attributed to gettering of amphoteric Li impurities by these clusters. Further annealing at 800°C results in a dramatic decrease in the free electron concentration correlated with activation of 1016-1017cm-3 acceptors likely to be N and/or Li related. The samples remain n type, however, and further annealing at 1000°C results in passivation of the acceptor states while the big clusters dissociate.

Oxygen vacancy induced magnetization switching in Fe{sub 3}O{sub 4} epitaxial ultrathin films on GaAs(100)

Energy Technology Data Exchange (ETDEWEB)

Huang, Zhaocong, E-mail: zhaocong.huang@gmail.com [Department of Physics, Southeast University, Nanjing 211189 (China); Spintronics and Nanodevice Laboratory, Department of Electronics, University of York, York YO10 5DD (United Kingdom); School of Electronic Science and Engineering, Southeast University, Nanjing 210096 (China); Chen, Qian; Zhai, Ya, E-mail: yazhai@seu.edu.cn, E-mail: jlwang@seu.edu.cn; Wang, Jinlan, E-mail: yazhai@seu.edu.cn, E-mail: jlwang@seu.edu.cn [Department of Physics, Southeast University, Nanjing 211189 (China); Xu, Yongbing [Spintronics and Nanodevice Laboratory, Department of Electronics, University of York, York YO10 5DD (United Kingdom); Wang, Baoping [School of Electronic Science and Engineering, Southeast University, Nanjing 210096 (China)

2015-05-04

The magnetic and transport properties of half metallic Fe{sub 3}O{sub 4}, which are sensitive to the stoichiometry, are the key issue for applications in spintronics. An anomalous enlargement of the saturation magnetic moment is found in a relatively thick sample of epitaxial Fe{sub 3}O{sub 4} film by post-growth oxidation method. The investigation of the thickness dependence of magnetic moment suggests that the enhanced magnetism moment may come from the existence of oxygen vacancies. First-principles calculations reveal that with oxygen vacancies in Fe{sub 3}O{sub 4} crystal the spin of Fe ions in the tetrahedron site near the vacancy is much easier to switch parallel to the Fe ions in the octahedron site by temperature disturbance, supported by the temperature dependence of magnetic moment of Fe{sub 3}O{sub 4} films in experiment.

High-resolution measurements of x rays from ion-atom collisions

International Nuclear Information System (INIS)

Knudson, A.R.

1974-01-01

High resolution measurements of K x-ray spectra produced by ion-atom collisions at MeV energies are presented. These measurements indicate that a distribution of L-shell vacancies accompanies K-shell excitation. The variation of these spectra as a function of incident ion energy and atomic number is discussed. Difficulties in the analysis of these spectra due to rearrangement of vacancies between the time of the collision and the time of x-ray emission are considered. The use of high resolution x-ray measurements to obtain information on projectile ion vacancy configurations is demonstrated by data for Ar ions in KCl. X-ray spectra from Al projectiles in a variety of targets were measured and the effect of target composition on these spectra is discussed

Radiation-induced defects in LiAlO{sub 2} crystals: Holes trapped by lithium vacancies and their role in thermoluminescence

Energy Technology Data Exchange (ETDEWEB)

Holston, M.S.; McClory, J.W.; Giles, N.C. [Department of Engineering Physics, Air Force Institute of Technology, Wright-Patterson Air Force Base, OH 45433 (United States); Halliburton, L.E., E-mail: Larry.Halliburton@mail.wvu.edu [Department of Physics and Astronomy, West Virginia University, Morgantown, WV 26506 (United States)

2015-04-15

Electron paramagnetic resonance (EPR) is used to identify the primary hole trap in undoped lithium aluminate (LiAlO{sub 2}) crystals. Our interest in this material arises because it is a candidate for radiation detection applications involving either optically stimulated luminescence (OSL) or thermoluminescence (TL). During an x-ray irradiation at room temperature, holes are trapped at oxygen ions adjacent to lithium vacancies. Large concentrations of these lithium vacancies are introduced into the crystal during growth. With the magnetic field along the [001] direction, the EPR spectrum from these trapped-hole centers consists of eleven lines, evenly spaced but with varying intensities, caused by nearly equal hyperfine interactions with two {sup 27}Al nuclei (I=5/2, 100% abundant). The g matrix is determined from the angular dependence of the EPR spectrum and has principal values of 2.0130, 2.0675, and 2.0015. These g shifts strongly support the model of a hole in a p orbital on an oxygen ion. The adjacent lithium vacancy stabilizes the hole on the oxygen ion. A sequence of pulsed thermal anneals above room temperature shows that the EPR spectrum from the holes trapped adjacent to the lithium vacancies disappears in the 90–120 °C range. The thermal decay of these hole centers directly correlates with an intense TL peak near 105 °C. Signals at lower magnetic field in the 9.4 GHz EPR spectra suggest that the electron trap associated with this TL peak at 105 °C may be a transition-metal-ion impurity, most likely Fe, located at a cation site. Additional less intense TL peaks are observed near 138, 176, and 278 °C. - Highlights: • Undoped LiAlO{sub 2} crystals are irradiated at room temperature with x-rays. • EPR is used to identify holes trapped at oxygen ions adjacent to lithium vacancies. • Thermal decay of the EPR spectrum correlates with an intense TL peak at 105 °C.

Simple method to enhance positive bias stress stability of In-Ga-Zn-O thin-film transistors using a vertically graded oxygen-vacancy active layer.

Science.gov (United States)

Park, Ji Hoon; Kim, Yeong-Gyu; Yoon, Seokhyun; Hong, Seonghwan; Kim, Hyun Jae

2014-12-10

We proposed a simple method to deposit a vertically graded oxygen-vacancy active layer (VGA) to enhance the positive bias stress (PBS) stability of amorphous indium gallium zinc oxide (a-IGZO) thin-film transistors (TFTs). We deposited a-IGZO films by sputtering (target composition; In2O3:Ga2O3:ZnO = 1:1:1 mol %), and the oxygen partial pressure was varied during deposition so that the front channel of the TFTs was fabricated with low oxygen partial pressure and the back channel with high oxygen partial pressure. Using this method, we were able to control the oxygen vacancy concentration of the active layer so that it varied with depth. As a result, the turn-on voltage shift following a 10 000 s PBS of optimized VGA TFT was drastically improved from 12.0 to 5.6 V compared with a conventional a-IGZO TFT, without a significant decrease in the field effect mobility. These results came from the self-passivation effect and decrease in oxygen-vacancy-related trap sites of the VGA TFTs.

Agglomeration Versus Localization Of Hydrogen In BCC Fe Vacancies

International Nuclear Information System (INIS)

Simonetti, S.; Juan, A.; Brizuela, G.; Simonetti, S.

2006-01-01

Severe embrittlement can be produced in many metals by small amounts of hydrogen. The interactions of hydrogen with lattice imperfections are important and often dominant in determining the influence of this impurity on the properties of solids. The interaction between four-hydrogen atoms and a BCC Fe structure having a vacancy has been studied using a cluster model and a semiempirical method. For a study of sequential absorption, the hydrogen atoms were positioned in their energy minima configurations, near to the tetrahedral sites neighbouring the vacancy. VH 2 and VH 3 complexes are energetically the most stables in BCC Fe. The studies about the stability of the hydrogen agglomeration gave as a result that the accumulation is unfavourable in complex vacancy-hydrogen with more than three atoms of hydrogen. (authors)

Characterization of vacancy type defects in Electronic Materials by Positron Lifetime and Age-Momentum Correlation Spectroscopy

Science.gov (United States)

Suzuki, Ryoichi; Ohdaira, Toshiyuki

2002-03-01

Positron annihilation spectroscopy is known to be sensitive to vacancy type defects. At the National Institute of Advanced Industrial Science and Technology (AIST) Japan, the authors have developed a measurement system which enables us to perform depth-selective positron annihilation lifetime spectroscopy (PALS) and positron age-momentum correlation (AMOC) spectroscopy with an intense slow positron beam. PALS gives us information on the size of vacancies whereas AMOC gives us information on not only vacancy sizes but also impurities or chemical environments. Using this system, we have carried out defect characterization experiments on various electronic materials, e.g. ion implanted Si, SiO2/Si, MOS, CVD or SOD (spin-on-dielectric) grown low dielectric insulator films, etc.

Ordered perovskites with cationic vacancies. 6. Structure determination on Ba/sub 2/Cesub(3/4)sup(IV)vacant sub(1/4)Sbsup(V)O/sub 6/

Energy Technology Data Exchange (ETDEWEB)

Treiber, U; Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1980-04-01

The ochre coloured Ba/sub 2/Cesub(3/4)sup(IV)vacantsub(1/4)Sbsup(V)O/sub 6/ crystallizes in a tetragonal superstructure of the perovskite type (a=11.95/sub 4/A; c=17.00/sub 0/A) with 16 formula units in the cell: Ba/sub 32/Ce/sub 12/vacant/sub 4/Sb/sub 16/O/sub 96/. The intensity calculations on powder data gives with the space group P4/mmm a refined, intensity related R' value of 4.9%. In the structure the four cationic vacancies are ordered. They form a face centered lattice. All barium ions are displaced by approximately 0.29 A in the direction of the neighbouring vacancies, while the rest of the cations maintain their ideal positions.

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

International Nuclear Information System (INIS)

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

1999-01-01

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

Effective implantation of light emitting centers by plasma immersion ion implantation and focused ion beam methods into nanosized diamond

International Nuclear Information System (INIS)

Himics, L.; Tóth, S.; Veres, M.; Tóth, A.; Koós, M.

2015-01-01

Highlights: • Characteristics of nitrogen implantation of nanodiamond using two low ion energy ion implantation methods were compared. • Formation of complex nitrogen-related defect centers was promoted by subsequent helium implantation and heat treatments. • Depth profiles of the implanted ions and the generated vacancies were determined using SRIM calculations. • The presence of nitrogen impurity was demonstrated by Fourier-transform infrared spectroscopic measurements. • A new nitrogen related band was detected in the photoluminescence spectrum of the implanted samples that was attributed to the N3 color center in nanodiamond. - Abstract: Two different implantation techniques, plasma immersion ion implantation and focused ion beam, were used to introduce nitrogen ions into detonation nanodiamond crystals with the aim to create nitrogen-vacancy related optically active centers of light emission in near UV region. Previously samples were subjected to a defect creation process by helium irradiation in both cases. Heat treatments at different temperatures (750 °C, 450 °C) were applied in order to initiate the formation of nitrogen-vacancy related complex centers and to decrease the sp 2 carbon content formed under different treatments. As a result, a relatively narrow and intensive emission band with fine structure at 2.98, 2.83 and 2.71 eV photon energies was observed in the light emission spectrum. It was assigned to the N3 complex defect center. The formation of this defect center can be expected by taking into account the relatively high dose of implanted nitrogen ions and the overlapped depth distribution of vacancies and nitrogen. The calculated depth profiles distribution for both implanted nitrogen and helium by SRIM simulation support this expectation

Exchange scattering of quasiparticles by positive ion in He3

International Nuclear Information System (INIS)

Ehdel'shtejn, V.M.

1983-01-01

The difference in the mobility of negative and positive ions in normal 3 He at low temperatures is discussed. The mobility mechanisms for the ions of different sign are qualitatively different since the positive ion can exchange quasiparticles with the helium atoms from the ice-like shell surrounding the ion. A study of the mobility in a magnetic field may yield quantitative information on the magnitude of the exchange interaction. A calculation for the exchange scattering model is carried out and it is shown that a logarithmic contribution to the positive ion mobility μsub(+)(T) appears which is analogous to the Kondo effect

Diffusion and mobility of positive ions in sulphur hexafluoride

International Nuclear Information System (INIS)

Urquijo, J. de; Alvarez, I.; Cisneros, C.; Martinez, H.

1988-01-01

It is presented some recent results on the measurements of longitudinal difusion and mobility of positive ions in SF 6 . The experimental technique employed could determine the most abundant positive ion under electric discharge conditions. (A.C.A.S.) [pt

First-Principles Investigation of Adsorption and Diffusion of Ions on Pristine, Defective and B-doped Graphene

Directory of Open Access Journals (Sweden)

Wei Wan

2015-09-01

Full Text Available We performed first-principles calculations to reveal the possibility of applying pristine, defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It is found that the barriers for ions are too high to diffuse through the original graphene, however the reduced barriers are obtained by introducing defects (single vacancy, double vacancy, Stone–Wales defect in the graphene. Among the three types of defects, the systems with a double vacancy could provide the lowest barriers of 1.49 and 6.08 eV for Li and Na, respectively. Furthermore, for all kinds of B-doped graphene with the vacancy, the systems with a double vacancy could also provide the lowest adsorption energies and diffusion barriers. Therefore, undoped and B-doped graphene with a double vacancy turn out to be the most promising candidates that can replace pristine graphene for anode materials in ion batteries.

Mobilities of positive ions in gas ionization chambers

International Nuclear Information System (INIS)

Kusumegi, Asao

1990-01-01

Observed ion mobilities of organic molecules in Ar are compared with a complete polarization model to examine the performance of the model, and its applicability is discussed. In spite of its simplicity, the polarization model (small sphere limit) is found to agree satisfactorily with observed mobilities in the case of alkali ions in Ar. However, the model fails to account for the mobility of Ar + in Ar due to a resonant charge transfer interaction between the ion and the parent gas. On the other hand, the values of k, a parameter which depends on the kinetic and the potential energy of the relevant ion, derived from observed ion mobilities of organic molecules in Ar and in the parent gas are found to be close to each other. Except for few cases, it appears that the complete polarization model gives a reasonable approximation for the positive ion mobilities of organic molecules in Ar, though the importance of the ion mass identification is significant in considering the applicability of the model to the positive ion mobility of those organic molecules in Ar used in a gas ionization chamber. (N.K.)

Positron lifetime in vacancy clusters. Application to the study of vacancy-impurity interactions

International Nuclear Information System (INIS)

Corbel, C.

1986-02-01

Positron lifetime measurements are used to study the vacancy recovery (77-650 K) in 20 K electron irradiated dilute gold or iron alloys in stainless steels. Positron lifetimes in clusters of various shapes and structures are calculated to precise the information obtained by measuring the positron lifetime in a vacancy cluster of unknown size and configuration. From the calculations, we have drawn the following conclusions: - the minimal size of an unknown cluster can be deduced from the measurement of the positron lifetime in the cluster; - a decrease of the positron lifetime when the structure of the cluster evolves, means either a decrease of the size of the cluster, or, the appearance of a relaxed configuration. - The positron lifetime is very useful to discriminate between a spatial planar or relaxed configuration and a tri-dimensional one. In AuGe, AuSb, AuTn alloys, vacancy clusters decorated by solute atoms appear at 250 K. Their configurations are different from those in pure Au. Mobile vacancy-solutes complexes are involved in the clustering process in AuGe, AuSb. The clusters are probably decorated by several solute atoms in AuGe and AuSb where the resistivity evidences a clustering of solute atoms. In AuFe, vacancy-single or multi-complexes stable up to 670 K prevent cluster formation. In FeTi, FeSb, FeAu, vacancy migration is hindered by the formation of vacancy-solute complexes up to 315 K (Ti), up to 670 K (Sb), up to 700 K (Au). In FeSi, FeCu, FeAg, tri-dimensional clusters grow less easily than Fe. This is likely due to the formation of several kinds of small decorated clusters with relaxed or planar configurations. They are peculiarly stable, surviving up to 700 K at least. In Si (resp. Ti) doped 59Fe25Ni16Cr, solute atoms retain the vacancies up to 300 K (resp. 320 K) [fr

Oxygen vacancy-induced ferromagnetism in un-doped ZnO thin films

Science.gov (United States)

Zhan, Peng; Wang, Weipeng; Liu, Can; Hu, Yang; Li, Zhengcao; Zhang, Zhengjun; Zhang, Peng; Wang, Baoyi; Cao, Xingzhong

2012-02-01

ZnO films became ferromagnetic when defects were introduced by thermal-annealing in flowing argon. This ferromagnetism, as shown by the photoluminescence measurement and positron annihilation analysis, was induced by the singly occupied oxygen vacancy with a saturated magnetization dependent positively on the amount of this vacancy. This study clarified the origin of the ferromagnetism of un-doped ZnO thin films and provides possibly an alternative way to prepare ferromagnetic ZnO films.

Graphene defects induced by ion beam

Science.gov (United States)

Gawlik, Grzegorz; Ciepielewski, Paweł; Baranowski, Jacek; Jagielski, Jacek

2017-10-01

The CVD graphene deposited on the glass substrate was bombarded by molecular carbon ions C3+ C6+ hydrocarbon ions C3H4+ and atomic ions He+, C+, N+, Ar+, Kr+ Yb+. Size and density of ion induced defects were estimated from evolution of relative intensities of Raman lines D (∼1350 1/cm), G (∼1600 1/cm), and D‧ (∼1620 1/cm) with ion fluence. The efficiency of defect generation by atomic ions depend on ion mass and energy similarly as vacancy generation directly by ion predicted by SRIM simulations. However, efficiency of defect generation in graphene by molecular carbon ions is essentially higher than summarized efficiency of similar group of separate atomic carbon ions of the same energy that each carbon ion in a cluster. The evolution of the D/D‧ ratio of Raman lines intensities with ion fluence was observed. This effect may indicate evolution of defect nature from sp3-like at low fluence to a vacancy-like at high fluence. Observed ion graphene interactions suggest that the molecular ion interacts with graphene as single integrated object and should not be considered as a group of atomic ions with partial energy.

Indirect contributions to electron-impact ionization of Li+ (1 s 2 s S31 ) ions: Role of intermediate double-K -vacancy states

Science.gov (United States)

Müller, A.; Borovik, A.; Huber, K.; Schippers, S.; Fursa, D. V.; Bray, I.

2018-02-01

Fine details of the cross section for electron-impact ionization of metastable two-electron Li+(1 s 2 s S31) ions are scrutinized by both experiment and theory. Beyond direct knockoff ionization, indirect ionization mechanisms proceeding via formation of intermediate double-K-vacancy (hollow) states either in a Li+ ion or in a neutral lithium atom and subsequent emission of one or two electrons, respectively, can contribute to the net production of Li2 + ions. The partial cross sections for such contributions are less than 4% of the total single-ionization cross section. The characteristic steps, resonances, and interference phenomena in the indirect ionization contribution are measured with an experimental energy spread of less than 0.9 eV and with a statistical relative uncertainty of the order of 1.7%, requiring a level of statistical uncertainty in the total single-ionization cross section of better than 0.05%. The measurements are accompanied by convergent-close-coupling calculations performed on a fine energy grid. Theory and experiment are in remarkable agreement concerning the fine details of the ionization cross section. Comparison with previous R-matrix results is less favorable.

First-principles study on migration of vacancy in tungsten

International Nuclear Information System (INIS)

Oda, Yasuhiro; Ito, Atsushi M.; Takayama, Arimichi; Nakamura, Hiroaki

2014-03-01

We calculated di-vacancy binding energies and migration energies of mono-vacancy and di-vacancy in tungsten material using DFT calculation. The mono-vacancy diffuses in [111] direction easily rather than in [001] direction. The migration energies of di-vacancies are almost the same value of the mono-vacancy. The migration of di-vacancy is approximately the same as the migration of mono-vacancy. The di-vacancy binding energies are almost zero or negative. The interactions between two vacancies in tungsten material are repulsive from the second to fifth nearest-neighbor. The vacancies are difficult to aggregate since di-vacancy is less stable than mono-vacancy. (author)

Fully nonlinear ion-acoustic solitary waves in a plasma with positive-negative ions and nonthermal electrons

International Nuclear Information System (INIS)

Sabry, R.; Shukla, P. K.; Moslem, W. M.

2009-01-01

Properties of fully nonlinear ion-acoustic solitary waves in a plasma with positive-negative ions and nonthermal electrons are investigated. For this purpose, the hydrodynamic equations for the positive-negative ions, nonthermal electron density distribution, and the Poisson equation are used to derive the energy integral equation with a new Sagdeev potential. The latter is analyzed to examine the existence regions of the solitary pulses. It is found that the solitary excitations strongly depend on the mass and density ratios of the positive and negative ions as well as the nonthermal electron parameter. Numerical solution of the energy integral equation clears that both positive and negative potentials exist together. It is found that faster solitary pulses are taller and narrower. Furthermore, increasing the electron nonthermality parameter (negative-to-positive ions density ratio) decreases (increases) the localized excitation amplitude but increases (decreases) the pulse width. The present model is used to investigate the solitary excitations in the (H + ,O 2 - ) and (H + ,H - ) plasmas, where they are presented in the D- and F-regions of the Earth's ionosphere. This investigation should be helpful in understanding the salient features of the fully nonlinear ion-acoustic solitary waves in space and in laboratory plasmas where two distinct groups of ions and non-Boltzmann distributed electrons are present.

Correlation between vacancies and magnetoresistance changes in FM manganites using the Monte Carlo method

Energy Technology Data Exchange (ETDEWEB)

Agudelo-Giraldo, J.D. [PCM Computational Applications, Universidad Nacional de Colombia-Sede Manizales, Km. 9 vía al aeropuerto, Manizales (Colombia); Restrepo-Parra, E., E-mail: erestrepopa@unal.edu.co [PCM Computational Applications, Universidad Nacional de Colombia-Sede Manizales, Km. 9 vía al aeropuerto, Manizales (Colombia); Restrepo, J. [Grupo de Magnetismo y Simulación, Instituto de Física, Universidad de Antioquia, A.A. 1226, Medellín (Colombia)

2015-10-01

The Metropolis algorithm and the classical Heisenberg approximation were implemented by the Monte Carlo method to design a computational approach to the magnetization and resistivity of La{sub 2/3}Ca{sub 1/3}MnO{sub 3}, which depends on the Mn ion vacancies as the external magnetic field increases. This compound is ferromagnetic, and it exhibits the colossal magnetoresistance (CMR) effect. The monolayer was built with L×L×d dimensions, and it had L=30 umc (units of magnetic cells) for its dimension in the x–y plane and was d=12 umc in thickness. The Hamiltonian that was used contains interactions between first neighbors, the magnetocrystalline anisotropy effect and the external applied magnetic field response. The system that was considered contains mixed-valence bonds: Mn{sup 3+eg’}–O–Mn{sup 3+eg}, Mn{sup 3+eg}–O–Mn{sup 4+d3} and Mn{sup 3+eg’}–O–Mn{sup 4+d3}. The vacancies were placed randomly in the sample, replacing any type of Mn ion. The main result shows that without vacancies, the transitions T{sub C} (Curie temperature) and T{sub MI} (metal–insulator temperature) are similar, whereas with the increase in the vacancy percentage, T{sub MI} presented lower values than T{sub C}. This situation is caused by the competition between the external magnetic field, the vacancy percentage and the magnetocrystalline anisotropy, which favors the magnetoresistive effect at temperatures below T{sub MI}. Resistivity loops were also observed, which shows a direct correlation with the hysteresis loops of magnetization at temperatures below T{sub C}. - Highlights: • Changes in the resistivity of FM materials as a function of the temperature and external magnetic field can be obtained by the Monte Carlo method, Metropolis algorithm, classical Heisenberg and Kronig–Penney approximation for magnetic clusters. • Increases in the magnetoresistive effect were observed at temperatures below T{sub MI} by the vacancies effect. • The resistive hysteresis

Positive effect of hydrogen-induced vacancies on mechanical alloying of Fe and Al

Czech Academy of Sciences Publication Activity Database

Čížek, J.; Lukáč, F.; Procházka, I.; Vlček, M.; Jirásková, Yvonna; Švec, P.; Janičkovič, D.

2015-01-01

Roč. 629, APR (2015), s. 22-26 ISSN 0925-8388 R&D Projects: GA ČR(CZ) GAP108/11/1350 Institutional support: RVO:68081723 Keywords : Nanostructured materials * Mechanical alloying * Vacancy formation * Positron spectroscopies * Mössbauer spectroscopy * X-ray diffraction Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.014, year: 2015

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

Positron annihilation lifetime characterization of oxygen ion irradiated rutile TiO2

Science.gov (United States)

Luitel, Homnath; Sarkar, A.; Chakrabarti, Mahuya; Chattopadhyay, S.; Asokan, K.; Sanyal, D.

2016-07-01

Ferromagnetic ordering at room temperature has been induced in rutile phase of TiO2 polycrystalline sample by O ion irradiation. 96 MeV O ion induced defects in rutile TiO2 sample has been characterized by positron annihilation spectroscopic techniques. Positron annihilation results indicate the formation of cation vacancy (VTi, Ti vacancy) in these irradiated TiO2 samples. Ab initio density functional theoretical calculations indicate that in TiO2 magnetic moment can be induced either by creating Ti or O vacancies.

Local Electric Field Facilitates High-Performance Li-Ion Batteries.

Science.gov (United States)

Liu, Youwen; Zhou, Tengfei; Zheng, Yang; He, Zhihai; Xiao, Chong; Pang, Wei Kong; Tong, Wei; Zou, Youming; Pan, Bicai; Guo, Zaiping; Xie, Yi

2017-08-22

By scrutinizing the energy storage process in Li-ion batteries, tuning Li-ion migration behavior by atomic level tailoring will unlock great potential for pursuing higher electrochemical performance. Vacancy, which can effectively modulate the electrical ordering on the nanoscale, even in tiny concentrations, will provide tempting opportunities for manipulating Li-ion migratory behavior. Herein, taking CuGeO 3 as a model, oxygen vacancies obtained by reducing the thickness dimension down to the atomic scale are introduced in this work. As the Li-ion storage progresses, the imbalanced charge distribution emerging around the oxygen vacancies could induce a local built-in electric field, which will accelerate the ions' migration rate by Coulomb forces and thus have benefits for high-rate performance. Furthermore, the thus-obtained CuGeO 3 ultrathin nanosheets (CGOUNs)/graphene van der Waals heterojunctions are used as anodes in Li-ion batteries, which deliver a reversible specific capacity of 1295 mAh g -1 at 100 mA g -1 , with improved rate capability and cycling performance compared to their bulk counterpart. Our findings build a clear connection between the atomic/defect/electronic structure and intrinsic properties for designing high-efficiency electrode materials.

Tapered fiber coupling of single photons emitted by a deterministically positioned single nitrogen vacancy center

Energy Technology Data Exchange (ETDEWEB)

Liebermeister, Lars, E-mail: lars.liebermeister@physik.uni-muenchen.de; Petersen, Fabian; Münchow, Asmus v.; Burchardt, Daniel; Hermelbracht, Juliane; Tashima, Toshiyuki [Fakultät für Physik, Ludwig-Maximilians-Universität München, 80799 München (Germany); Schell, Andreas W.; Benson, Oliver [Institut für Physik, Humboldt-Universität zu Berlin, 12489 Berlin (Germany); Meinhardt, Thomas; Krueger, Anke [Institut für Organische Chemie, Universität Würzburg, 97074 Würzburg (Germany); Wilhelm Conrad Roentgen Research Center for Complex Materials Systems, Universität Würzburg, 97074 Würzburg (Germany); Stiebeiner, Ariane; Rauschenbeutel, Arno [Atominstitut, Technische Universität Wien, 1020 Wien (Austria); Weinfurter, Harald; Weber, Markus, E-mail: markusweber@lmu.de [Fakultät für Physik, Ludwig-Maximilians-Universität München, 80799 München (Germany); Max-Planck-Institut für Quantenoptik, 85748 Garching (Germany)

2014-01-20

A diamond nano-crystal hosting a single nitrogen vacancy (NV) center is optically selected with a confocal scanning microscope and positioned deterministically onto the subwavelength-diameter waist of a tapered optical fiber (TOF) with the help of an atomic force microscope. Based on this nano-manipulation technique, we experimentally demonstrate the evanescent coupling of single fluorescence photons emitted by a single NV-center to the guided mode of the TOF. By comparing photon count rates of the fiber-guided and the free-space modes and with the help of numerical finite-difference time domain simulations, we determine a lower and upper bound for the coupling efficiency of (9.5 ± 0.6)% and (10.4 ± 0.7)%, respectively. Our results are a promising starting point for future integration of single photon sources into photonic quantum networks and applications in quantum information science.

A study of vacancy-type defects in B+-implanted SiO2/Si by a slow positron beam

International Nuclear Information System (INIS)

Uedono, Akira; Tanigawa, Shoichiro; Sugiura, Jun; Ogasawara, Makoto.

1989-01-01

Variable-energy (0∼30 keV) positron beam studies have been carried out on 80 keV B + -implanted SiO 2 (43 nm)/Si specimens. Doppler broadening profiles of the positron annihilation as a function of the incident positron energy were shown to be quite sensitive for the detection of vacancy-type defects introduced by B + -implantation. The average depth of the defected regions was found to shift towards the surface of the specimen with increasing the dose of B + ions. This effect is attributed to the accumulation of vacancy-type defects at the SiO 2 /Si interface. Dominant defect species were identified as vacancy clusters by their annealing stage. (author)

Nanodiamonds with silicon vacancy defects for nontoxic photostable fluorescent labeling of neural precursor cells.

Science.gov (United States)

Merson, Tobias D; Castelletto, Stefania; Aharonovich, Igor; Turbic, Alisa; Kilpatrick, Trevor J; Turnley, Ann M

2013-10-15

Nanodiamonds (NDs) containing silicon vacancy (SiV) defects were evaluated as a potential biomarker for the labeling and fluorescent imaging of neural precursor cells (NPCs). SiV-containing NDs were synthesized using chemical vapor deposition and silicon ion implantation. Spectrally, SiV-containing NDs exhibited extremely stable fluorescence and narrow bandwidth emission with an excellent signal to noise ratio exceeding that of NDs containing nitrogen-vacancy centers. NPCs labeled with NDs exhibited normal cell viability and proliferative properties consistent with biocompatibility. We conclude that SiV-containing NDs are a promising biomedical research tool for cellular labeling and optical imaging in stem cell research.

Discrete focusing effect of positive ions by a plasma-sheath lens

International Nuclear Information System (INIS)

Stamate, E.; Sugai, H.

2005-01-01

We demonstrate that the sheath created adjacent to the surface of a negatively biased electrode that interfaces an insulator acts as a lens that focuses the positive ions to distinct regions on the surface. Thus, the positive ion flux is discrete, leading to the formation of a passive surface, of no ion impact, near the edge and an active surface at the center. Trajectories of positive ions within the sheath are obtained by solving in three dimensions the Poisson equation for electrodes of different geometry. Simulations are confirmed by developing the ion flux profile on the electrode surface as the sputtering pattern produced by ion impact. Measurements are performed in a dc plasma produced in Ar gas

Ballistic self-annealing during ion implantation

International Nuclear Information System (INIS)

Prins, Johan F.

2001-01-01

Ion implantation conditions are considered during which the energy, dissipated in the collision cascades, is low enough to ensure that the defects, which are generated during these collisions, consist primarily of vacancies and interstitial atoms. It is proposed that ballistic self-annealing is possible when the point defect density becomes high enough, provided that none, or very few, of the interstitial atoms escape from the layer being implanted. Under these conditions, the fraction of ballistic atoms, generated within the collision cascades from substitutional sites, decreases with increasing ion dose. Furthermore, the fraction of ballistic atoms, which finally end up within vacancies, increases with increasing vacancy density. Provided the crystal structure does not collapse, a damage threshold should be approached where just as many atoms are knocked out of substitutional sites as the number of ballistic atoms that fall back into vacancies. Under these conditions, the average point defect density should approach saturation. This model is applied to recently published Raman data that have been measured on a 3 MeV He + -ion implanted diamond (Orwa et al 2000 Phys. Rev. B 62 5461). The conclusion is reached that this ballistic self-annealing model describes the latter data better than a model in which it is assumed that the saturation in radiation damage is caused by amorphization of the implanted layer. (author)

Field-ion microscope studies of the defect structure of the primary state of damage of irradiated metals

International Nuclear Information System (INIS)

Seidman, D.N.

1975-01-01

A review is presented of field ion microscope applications in studies of point defect distribution in irradiated metals. FIM results on the primary state of radiation damage in neutron and ion-irradiated iridium and tungsten, at both room-temperature and 78 0 K, showed that it consists of: (1) isolated vacancies; (2) depleted zones; (3) compact vacancy clusters of voids; and (4) dislocation loops. The fraction of vacancies stored in the dislocation loops represented a small fraction of the total vacancy concentration; in the case of tungsten it was approximately 10 percent. These FIM observations provide a simple explanation of the low yield-factor, determined by transmission electron microscopy, for a number of ion-irradiated metals

Zinc Vacancy-Induced Room-Temperature Ferromagnetism in Undoped ZnO Thin Films

Directory of Open Access Journals (Sweden)

Hongtao Ren

2012-01-01

Full Text Available Undoped ZnO thin films are prepared by polymer-assisted deposition (PAD and treated by postannealing at different temperatures in oxygen or forming gases (95%  Ar+5% H2. All the samples exhibit ferromagnetism at room temperature (RT. SQUID and positron annihilation measurements show that post-annealing treatments greatly enhance the magnetizations in undoped ZnO samples, and there is a positive correlation between the magnetization and zinc vacancies in the ZnO thin films. XPS measurements indicate that annealing also induces oxygen vacancies that have no direct relationship with ferromagnetism. Further analysis of the results suggests that the ferromagnetism in undoped ZnO is induced by Zn vacancies.

Energy of charged states in the acetanilide crystal: Trapping of charge-transfer states at vacancies as a possible mechanism for optical damage

Science.gov (United States)

Tsiaousis, D.; Munn, R. W.

2004-04-01

Calculations for the acetanilide crystal yield the effective polarizability (16.6 Å3), local electric field tensor, effective dipole moment (5.41 D), and dipole-dipole energy (-12.8 kJ/mol). Fourier-transform techniques are used to calculate the polarization energy P for a single charge in the perfect crystal (-1.16 eV); the charge-dipole energy WD is zero if the crystal carries no bulk dipole moment. Polarization energies for charge-transfer (CT) pairs combine with the Coulomb energy EC to give the screened Coulomb energy Escr; screening is nearly isotropic, with Escr≈EC/2.7. For CT pairs WD reduces to a term δWD arising from the interaction of the charge on each ion with the change in dipole moment on the other ion relative to the neutral molecule. The dipole moments calculated by density-functional theory methods with the B3LYP functional at the 6-311++G** level are 3.62 D for the neutral molecule, changing to 7.13 D and 4.38 D for the anion and cation, relative to the center of mass. Because of the large change in the anion, δWD reaches -0.9 eV and modifies the sequence of CT energies markedly from that of Escr, giving the lowest two CT pairs at -1.98 eV and -1.41 eV. The changes in P and WD near a vacancy are calculated; WD changes for the individual charges because the vacancy removes a dipole moment and modifies the crystal dielectric response, but δWD and EC do not change. A vacancy yields a positive change ΔP that scatters a charge or CT pair, but the change ΔWD can be negative and large enough to outweigh ΔP, yielding traps with depths that can exceed 150 meV for single charges and for CT pairs. Divacancies yield traps with depths nearly equal to the sum of those produced by the separate vacancies and so they can exceed 300 meV. These results are consistent with a mechanism of optical damage in which vacancies trap optically generated CT pairs that recombine and release energy; this can disrupt the lattice around the vacancy, thereby favoring

Vacancy-fluorine complexes and their impact on the properties of metal-oxide transistors with high-k gate dielectrics studied using monoenergetic positron beams

Science.gov (United States)

Uedono, A.; Inumiya, S.; Matsuki, T.; Aoyama, T.; Nara, Y.; Ishibashi, S.; Ohdaira, T.; Suzuki, R.; Miyazaki, S.; Yamada, K.

2007-09-01

Vacancy-fluorine complexes in metal-oxide semiconductors (MOS) with high-k gate dielectrics were studied using a positron annihilation technique. F+ ions were implanted into Si substrates before the deposition of gate dielectrics (HfSiON). The shift of threshold voltage (Vth) in MOS capacitors and an increase in Fermi level position below the HfSiON/Si interface were observed after F+ implantation. Doppler broadening spectra of the annihilation radiation and positron lifetimes were measured before and after HfSiON fabrication processes. From a comparison between Doppler broadening spectra and those obtained by first-principles calculation, the major defect species in Si substrates after annealing treatment (1050 °C, 5 s) was identified as vacancy-fluorine complexes (V3F2). The origin of the Vth shift in the MOS capacitors was attributed to V3F2 located in channel regions.

Ion species dependence of the implantation-induced defects in ZnO studied by a slow positron beam

International Nuclear Information System (INIS)

Chen, Z.Q.; Maekawa, M.; Kawasuso, A.; Naramoto, H.

2007-01-01

In this work, we implanted B + , O + , Al + , and P + ions into ZnO with energy of 50-380 keV and total doses of 4 x 10 15 cm -2 for each ion. The implantation-induced defects and their thermal recovery were studied using a slow positron beam. Vacancy clusters are produced in all the implanted samples. It is found that the thermal recovery of these vacancies induced by different ions shows much difference. In case of B + and Al + -implantation, the vacancy clusters agglomerate to much larger size and might evolve to microvoids during annealing. However, for O + and P + ions, which are heavier than B + and Al + , the vacancies show a much weaker agglomeration process. The mechanism of such difference is discussed. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Segregation and Migration of the Oxygen Vacancies in the 3 (111) Tilt Grain Boundaries of Ceria

Energy Technology Data Exchange (ETDEWEB)

Yuan, Fenglin [Univ. of Tennessee, Knoxville, TN (United States); Liu, Bin [Univ. of Tennessee, Knoxville, TN (United States); Zhang, Yanwen [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Weber, William J. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

2016-03-01

In nanocrystalline materials, defect-grain boundary (GB) interaction plays a key role in determining the structure stability, as well as size-dependent ionic, electronic, magnetic and chemical properties. In this study, we systematically investigated using density functional theory segregation and migration of oxygen vacancies at the Σ3 [110] / (111) grain boundary of ceria. Three oxygen layers near the GB are predicted to be segregation sites for oxygen vacancies. Moreover, the presence of oxygen vacancies stabilizes this tilt GB at a low Fermi level and/or oxygen poor conditions. An atomic strain model was proposed to rationalize layer dependency of the relaxation energy for +2 charged oxygen vacancy. The structural origin of large relaxation energies at layers 1 and 2 was determined to be free-volume space that induces ion relaxation towards the GB. Our results not only pave the way for improving the oxygen transport near GBs of ceria, but also provide important insights into engineering the GB structure for better ionic, magnetic and chemical properties of nanocrystalline ceria.

Self diffusion of sodium ion in sodium chloride

International Nuclear Information System (INIS)

Haridasan, T.M.; Lawrence, N.

1985-09-01

The problem of cation self diffusion in NaCl for a single vacancy mechanism is attempted using a reaction coordinate approach employing the phonons in the system. The vacancy is given an active role by estimating the displacements of its nearest neighbour Cl - ions in the environment of the vacancy through the lattice Green's functions and the t matrix formalism. The jump frequency, the isotope effect and diffusion coefficients estimated by this approach agree well with the experimentally deduced values. These results support the experimental conclusion of about 30% of vacancy pairs in the cation diffusion in NaCl. (author)

Charge state distributions from highly charged ions channeled at a metal surface

International Nuclear Information System (INIS)

Folkerts, L.; Meyer, F.W.; Schippers, S.

1994-01-01

The vast majority of the experimental work in the field of multicharged ion-surface interactions, to date, has focused on x-ray and particularly on electron emission. These experiments include measurements of the total electron yield, the emission statistics of the electrons, and, most of all, the electron energy distributions. So far, little attention has been paid to the fate of the multicharged projectile ions after the scattering. To our knowledge, the only measurement of the charge state distribution of the scattered ions is the pioneering experiment of de Zwart et al., who measured the total yield of scattered 1+, 2+, and 3+ ions as a function of the primary charge state q (q = 1--11) for 20 key Ne, Ar, and Kr ions after reflection from a polycrystalline tungsten target. Their main finding is the sudden onset of scattered 3+ ions when inner-shell vacancies are present in the primary particles. This suggests that a certain fraction of the inner-shell vacancies survives the entire collision event, and decays via autoionization on the outgoing path. Since the projectiles scattered in the neutral charge state could not be detected in the experiment of de Zwart et al., they were not able to provide absolute charge state fractions. In our present experiment, we focus on the scattered projectiles, measuring both the final charge state and the total scattering angle with a single 2D position sensitive detector (PSD). This method gives us the number of positive, as well as neutral and negative, scattered ions, thus allowing us to extract absolute charge state fractions. Using a well-prepared single Au(110) crystal and a grazing incidence geometry, we were able to observe surface channeling along the [001] channels

Electron emission during multicharged ion-metal surface interactions

International Nuclear Information System (INIS)

Zeijlmans van Emmichoven, P.A.; Havener, C.C.; Hughes, I.G.; Overbury, S.H.; Robinson, M.T.; Zehner, D.M.; Meyer, F.W.

1992-01-01

The electron emission during multicharged ion-metal surface interactions will be discussed. The interactions lead to the emission of a significant number of electrons. Most of these electrons have energies below 30 eV. For incident ions with innershell vacancies the emission of Auger electrons that fill these vacancies has been found to occur mainly below the surface. We will present recently measured electron energy distributions which will be used to discuss the mechanisms that lead to the emission of Auger and of low-energy electrons

First operational experience with the positive-ion injector of ATLAS

Energy Technology Data Exchange (ETDEWEB)

Bollinger, L M; Pardo, R C; Shepard, K W; Bogaty, J M; Clifft, B E; Munson, F H; Zinkann, G [Argonne National Lab., IL (United States)

1993-04-15

The recently completed positive-ion injector for the heavy-ion accelerator ATLAS was designed as a replacement for the tandem injector of the present tandem-linac system and, unlike the tandem, the positive-ion injector is required to provide ions from the full range of the periodic table. The concept for the new injector, which consists of an ECR ion source on a voltage platform coupled to a very-low-velocity superconducting linac, introduces technical problems and uncertainties that are well beyond those encountered previously for superconducting linacs. The solution to these problems and their relationship to performance are outlined, and initial experience in the acceleration of heavy-ion beams through the entire ATLAS system is discussed. The unusually good longitudinal beam quality of ATLAS with its new injector is emphasized. (orig.).

First operational experience with the positive-ion injector of ATLAS

International Nuclear Information System (INIS)

Bollinger, L.M.; Pardo, R.C.; Shepard, K.W.; Bogaty, J.M.; Clifft, B.E.; Munson, F.H.; Zinkann, G.

1992-01-01

The recently completed positive-ion injector for the heavy-ion accelerator ATLAS was designed as a replacement for the tandem injector of the present tandem-linac system and, unlike the tandem, the positive-ion injector is required to provide ions from the full range of the periodic table. The concept for the new injector, which consists of an ECR ion source on a voltage platform coupled to a very-low-velocity superconducting linac, introduces technical problems and uncertainties that are well beyond those encountered previously for superconducting linacs. The solution to these problems and their relationship to performance are outlined, and initial experience in the acceleration of heavy-ion beams through the entire ATLAS system is discussed. The unusually good longitudinal beam quality of ATLAS with its new injector is emphasized

First operational experience with the positive-ion injector of ATLAS

Energy Technology Data Exchange (ETDEWEB)

Bollinger, L.M.; Pardo, R.C.; Shepard, K.W.; Bogaty, J.M.; Clifft, B.E.; Munson, F.H.; Zinkann, G.

1992-08-01

The recently completed positive-ion injector for the heavy-ion accelerator ATLAS was designed as a replacement for the tandem injector of the present tandem-linac system and, unlike the tandem, the positive-ion injector is required to provide ions from the full range of the periodic table. The concept for the new injector, which consists of an ECR ion source on a voltage platform coupled to a very-low-velocity superconducting linac, introduces technical problems and uncertainties that are well beyond those encountered previously for superconducting linacs. The solution to these problems and their relationship to performance are outlined, and initial experience in the acceleration of heavy-ion beams through the entire ATLAS system is discussed. The unusually good longitudinal beam quality of ATLAS with its new injector is emphasized.

First operational experience with the positive-ion injector of ATLAS

Energy Technology Data Exchange (ETDEWEB)

Bollinger, L.M.; Pardo, R.C.; Shepard, K.W.; Bogaty, J.M.; Clifft, B.E.; Munson, F.H.; Zinkann, G.

1992-01-01

The recently completed positive-ion injector for the heavy-ion accelerator ATLAS was designed as a replacement for the tandem injector of the present tandem-linac system and, unlike the tandem, the positive-ion injector is required to provide ions from the full range of the periodic table. The concept for the new injector, which consists of an ECR ion source on a voltage platform coupled to a very-low-velocity superconducting linac, introduces technical problems and uncertainties that are well beyond those encountered previously for superconducting linacs. The solution to these problems and their relationship to performance are outlined, and initial experience in the acceleration of heavy-ion beams through the entire ATLAS system is discussed. The unusually good longitudinal beam quality of ATLAS with its new injector is emphasized.

Effect of solute atoms on collision cascades in copper and molybdenum irradiated with self-ions

International Nuclear Information System (INIS)

English, C.A.; Eyre, B.L.; Wadley, H.; Stathopoulos, A.Y.

1975-01-01

An examination of the effect material purity has on the numbers and sizes of the vacancy loops formed in collision cascades produced by self-ion irradiation of copper and molybdenum is reported. It is shown that substitutional and interstitial impurities both markedly reduce the damage generated in molybdenum by 60 keV Mo + ions but little effect is seen in copper irradiated by 30 keV Cu + ions. These results are compared with recent observations of vacancy defects in type 316 stainless steel following irradiation with 40-200 keV Cr + . The comparison highlights the much lower vacancy concentration retained in visible clusters in the complex alloy

Ion species dependence of the implantation-induced defects in ZnO studied by a slow positron beam

Energy Technology Data Exchange (ETDEWEB)

Chen, Z.Q. [Department of Physics, Wuhan University (China); Maekawa, M.; Kawasuso, A.; Naramoto, H. [Advanced Science Research Center, Japan Atomic Energy Agency, Takasaki, Gunma (Japan)

2007-07-01

In this work, we implanted B{sup +}, O{sup +}, Al{sup +}, and P{sup +} ions into ZnO with energy of 50-380 keV and total doses of 4 x 10{sup 15} cm{sup -2} for each ion. The implantation-induced defects and their thermal recovery were studied using a slow positron beam. Vacancy clusters are produced in all the implanted samples. It is found that the thermal recovery of these vacancies induced by different ions shows much difference. In case of B{sup +} and Al{sup +}-implantation, the vacancy clusters agglomerate to much larger size and might evolve to microvoids during annealing. However, for O{sup +} and P{sup +} ions, which are heavier than B{sup +} and Al{sup +}, the vacancies show a much weaker agglomeration process. The mechanism of such difference is discussed. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Contribution to the study of Li{sub x}(Co,M)O{sub 2} phases used as cathodes in Li-ion batteries. Combined effects of the lithium sur-stoichiometry and of the substitution (M = Ni, Mg); Contribution a l'etude des phases Li{sub x}(Co,M)O{sub 2} en tant que materiaux d'electrode positive des batteries Li-ion. Effets combines de la surstoechiometrie en lithium et de la substitution (M = Ni, Mg)

Energy Technology Data Exchange (ETDEWEB)

Levasseur, St.

2001-12-01

Li{sub x0}(Co,M)O{sub 2} (M = Ni, Mg; x0 {<=} 1.0) materials used as positive electrode for Li-ion batteries have been prepared at high temperature (900 degrees C) and characterized by X-ray diffraction, galvano-static measurements, {sup 7}Li MAS NMR spectroscopy and electrical properties measurements. If the results on the LiCoO{sub 2} phase agree with the literature, the adding of an excess of lithium during synthesis leads to the presence in the actual materials to the presence of oxygen vacancies and intermediate spin Co{sup 3+} ions (Co{sup 3+(IS)}) in a square-based environment. This defect suppresses all the phase transitions usually observed upon lithium de-intercalation in Li{sub x}CoO{sub 2}. The partial substitution by Ni ions allows us to separate the relative contribution of Ni(III) and Co{sup 3+(IS)} ions in the suppression of the various phase transitions upon cycling. Mg doping, even without any lithium excess, systematically induces some oxygen vacancies and Co{sup 3+(IS)} ions in the material. This observation had been correlated to the behaviour of the Li{sub x}(Co,Mg)O{sub 2} system upon cycling. (author)

Magnetism of a relaxed single atom vacancy in graphene

Science.gov (United States)

Wu, Yunyi; Hu, Yonghong; Xue, Li; Sun, Tieyu; Wang, Yu

2018-04-01

It has been suggested in literature that defects in graphene (e.g. absorbed atoms and vacancies) may induce magnetizations due to unpaired electrons. The nature of magnetism, i.e. ferromagnetic or anti-ferromagnetic, is dependent on a number of structural factors including locations of magnetic moments and lattice symmetry. In the present work we investigated the influence of a relaxed single atom vacancy in garphnene on magnetization which were obtained under different pinning boundary conditions, aiming to achieve a better understanding of the magnetic behaviors of graphene. Through first principles calculations, we found that major spin polarizations occur on atoms that deviate slightly from their original lattice positions, and pinning boundaries could also affect the relaxed positions of atoms and determine which atom(s) would become the main source(s) of total spin polarizations and magnetic moments. When the pinning boundary condition is free, a special non-magnetic and semi-conductive structure may be obtained, suggesting that magnetization should more readily occur under pinning boundary conditions.

Vacancies in thermal equilibrium in Nb

International Nuclear Information System (INIS)

Nielsen, B.; Lynn, K.G.; Hurst, J.; Vehanen, A.; Schultz, P.J.

1985-06-01

We have measured the diffusion of positrons in Nb(110) in the temperature range from 300K to 2450K utilizing a variable energy positron beam. The purpose was to study the vacancy formation. However, no significant sign of vacancy trapping was observed. This could be due to a high detrapping rate caused by a low positron binding energy or due to a high vacancy formation enthalpy H/sub IV//sup F/. The last possibility is consistent with recent studies of the vacancy migration and with calculation of the positron binding energy. In this case we find the H/sub IV//sup F/ > 3 eV

7 CFR 1221.105 - Vacancies.

Science.gov (United States)

2010-01-01

... Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS... INFORMATION ORDER Sorghum Promotion, Research, and Information Order Sorghum Promotion, Research, and Information Board § 1221.105 Vacancies. To fill any vacancy occasioned by the death, removal, resignation, or...

Multiple ionization produced in Yb due to N-,Si- and Ti-ion impact

International Nuclear Information System (INIS)

Verma, P.

2000-01-01

Heavy ion induced inner shell ionization produces multiple vacancies in the outer shells (M, N etc.) simultaneous to vacancies in the inner-shells (viz. L-shell), which in turn create a very complicated electronic configuration. Three projectiles N 2+,3+ , Si 7+,8+ and Ti 10+,11+ ion beams having a range of 0.3 to 3.5 MeV/u were bombarded on a thin rare earth target of Yb. The recorded L X-ray spectra of Yb have been analyzed in the light of multiple ionization produced due to the heavy ion impact. The outer-shell vacancies acting as spectator vacancies cause a shift in the energy of the various L X-ray diagram lines. A comparison of the shifts in the energies of the various L X-ray transitions of Yb due to the impact of these projectiles, from standard values and that due to proton impact along with the deviation of the intensity ratios from single hole branching ratios, reveal a dependence of multiple ionization on the projectile atomic number (Z) and energy. A further comparison of the degree of multiple ionization produced in Yb, evident by the number of spectator vacancies produced due to the impact of projectiles with 7≤Z≤22 and overlapping MeV/u range lead to explicit conclusions regarding the probability of multiple vacancy production in outer shells simultaneous to a single L-shell vacancy for such projectile target combinations. (orig.)

Status of the positive ion injector for ATLAS

Energy Technology Data Exchange (ETDEWEB)

Den Hartog, P K; Benaroya, R; Bogaty, J M; Bollinger, L M; Clifft, B E; Craig, S L; Henderson, D; Markovich, P; Munson, F; Nixon, J M; Pardo, R C; Phillips, D; Shepard, K W; Tilbrook, I; Zinkann, G [Argonne National Lab., IL (USA). Physics Div.

1989-04-01

The positive ion injector project will replace a High Voltage Engineering Corp. model FN 9 MV tandem electrostatic accelerator as the injector into the ATLAS superconducting heavy ion linear accelerator. It consists of an electron cyclotron resonance (ECR) ion source on a 350-kV platform injecting into a linac of individually phased superconducting resonators which have been optimized for ions with velocities as low as {beta} = 0.009. The resulting combination will extend the useful mass range of ATLAS to projectiles as heavy as uranium, while increasing the beam currents available by a factor of 100. (orig.).

Status of the positive ion injector for ATLAS

International Nuclear Information System (INIS)

Den Hartog, P.K.; Benaroya, R.; Bogaty, J.M.

1988-01-01

The positive ion injector project will replace a High Voltage Engineering Corp. model FN 9 MV tandem electrostatic accelerator as the injector into the ATLAS superconducting heavy ion linear accelerator. It consists of an electron cyclotron resonance (ECR) ion source on a 350-kV platform injecting into a linac of individually phased superconducting resonators which have been optimized for ions with velocities as low as β = 0.009. The resulting combination will extend the useful mass range of ATLAS to projectiles as heavy as uranium, while increasing the beam currents available by a factor of 100. (2 refs., 2 figs., 1 tab.)

Oxide materials as positive electrodes of lithium-ion batteries

International Nuclear Information System (INIS)

Makhonina, Elena V; Pervov, Vladislav S; Dubasova, Valeriya S

2004-01-01

The published data on oxide materials as positive electrodes for lithium-ion batteries are described systematically. The mechanisms of structural changes in cathode materials occurring during the operation of lithium-ion batteries and the problems concerned with their selection are discussed. Modern trends in optimising cathode materials and lithium-ion batteries on the whole are considered.

The positive ion injector for ALPI

International Nuclear Information System (INIS)

Bisoffi, G.

1996-01-01

In the framework of the ALPI upgrading, a new positive ion injector is foreseen in order to be able to accelerate ions with masses of the order of 200 and with high charge states from the velocity of β=0.009 up to β=0.055. The structures chosen for that velocity range are superconducting radio frequency quadrupoles operating at a frequency of 80 MHz, which is the operating frequency of the ALPI low β cavities. The paper describes the current status of the project including beam dynamics, cavity design, beam transfer lines and vacuum, control and cryogenic systems. (orig.)

Control of oxygen vacancies and Ce+3 concentrations in doped ceria nanoparticles via the selection of lanthanide element

International Nuclear Information System (INIS)

Shehata, N.; Meehan, K.; Hudait, M.; Jain, N.

2012-01-01

The effect of lanthanides that have positive association energies with oxygen vacancies, such as samarium and neodymium, and the elements with negative association energies, such as holmium and erbium, on ionization state of cerium and, consequentially, the oxygen vacancy concentration in doped ceria nanoparticles are investigated in this article. Structural and optical characterizations of the doped and undoped ceria nanoparticles, synthesized using chemical precipitation, are carried out using transmission electron microscopy, X-ray diffractometry, optical absorption spectroscopy, and fluorescence spectroscopy. It is deduced that the negative association energy dopants decrease the conversion of Ce +4 into Ce +3 and, hence, scavenge the oxygen vacancies, evidenced by the observed increase in the allowed direct bandgap, decrease in the integrated fluorescence intensity, and increased the size of doped nanoparticles. The opposite trends are obtained when the positive association dopants are used. It is concluded that the determining factor as to whether a lanthanide dopant in ceria acts as a generator or scavenger of oxygen vacancies in ceria nanoparticles is the sign of the association energy between the element and the oxygen vacancies. The ability to tailor the ionization state of cerium and the oxygen vacancy concentration in ceria has applications in a broad range of fields, which include catalysis, biomedicine, electronics, and environmental sensing.

Irradiation of tungsten with metallic diatomic molecular ions: atomic-resolution observations of depleted zones

International Nuclear Information System (INIS)

Pramanik, D.; Seidman, D.N.

1982-08-01

Direct evidence, on an atomic scale, is presented for the enhancement of damage production per projectile ion in diatomic metallic molecular ion (dimer) irradiations of tungsten as compared to monatomic metallic ion (monomer) irradiations. Irradiations were performed in situ at less than or equal to 10 K, in a field-ion microscope, employing 20 keV Ag + or W + monomer ions and the results are compared with 40 keV W 2 + or Ag 2 + dimer ion bombardments; the average energy per ion was 20 keV. First, in the near-surface region the depleted zones produced by the W 2 + dimer ions give rise to void-like contrast effects. The W + monomer ions do not produce this void-like damage. The existence of voids was explained employing a nucleation and diffusion-limited growth model which suggests that the growth can occur on a time scale -9 s, if the effective diffusivity of an atom in the fully-developed collision cascade is > 3 x 10 -4 cm 2 s -1 . Second, by counting the number of vacancies in individual depleted zones, produced by the different ions, it was demonstrated that the number of vacancies produced per incoming ion of the dimer is 1.55 times greater than the number of vacancies produced per monomer ion

Hexagonal perovskites with cationic vacancies. 29. Structure of Ba/sub 4/ScReWvacantO/sub 12/ - on the function of octahedral cationic vacancies in perovskite stacking polytypes

Energy Technology Data Exchange (ETDEWEB)

Kemmler-Sack, S; Herrmann, M [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1981-09-01

The hexagonal perovskite stacking polytype Ba/sub 4/ScReWvacantO/sub 12/ crystallizes in a rhombohedral 12 L structure (space group R-3m; sequence (hhcc)/sub 3/). The refined, intensity related R' value is 6.6%. The octahedral net consists of blocks of three face connected octahedra with a central vacancy, in the two outer positions the rhenium and tungsten atoms are located; these units are linked via common corners by single octahedra, occupied with scandium. The construction principles of hexagonal oxygen perovskites with octahedral, cationic vacancies are reported.

N+ ion-implantation-induced defects in ZnO studied with a slow positron beam

International Nuclear Information System (INIS)

Chen, Z Q; Sekiguchi, T; Yuan, X L; Maekawa, M; Kawasuso, A

2004-01-01

Undoped ZnO single crystals were implanted with multiple-energy N + ions ranging from 50 to 380 keV with doses from 10 12 to 10 14 cm -2 . Positron annihilation measurements show that vacancy defects are introduced in the implanted layers. The concentration of the vacancy defects increases with increasing ion dose. The annealing behaviour of the defects can be divided into four stages, which correspond to the formation and recovery of large vacancy clusters and the formation and disappearance of vacancy-impurity complexes, respectively. All the implantation-induced defects are removed by annealing at 1200 deg. C. Cathodoluminescence measurements show that the ion-implantation-induced defects act as nonradiative recombination centres to suppress the ultraviolet (UV) emission. After annealing, these defects disappear gradually and the UV emission reappears, which coincides with positron annihilation measurements. Hall measurements reveal that after N + implantation, the ZnO layer still shows n-type conductivity

Diffusion in a pure, high-vacancy-content crystal

International Nuclear Information System (INIS)

McKee, R.A.

1981-01-01

The idea that vacancies can follow a nonrandom walk in a solid has been developed and put into a quantitative form for diffusion in a pure, high-vacancy-content crystal. Intrinsic and tracer diffusion in a metal have been analyzed, and the electrical mobility in an ionic solid has been expressed in terms of the tracer diffusion coefficient and the separate correlation factors for atoms and vacancies. The description uses classical methods of diffusion theory, and generalized results that account for nonrandom vacancy walk have been shown to reduce to those obtained by Howard and Lidiard in a system where the vacancy moves randomly as an isolated point defect. Experimental data for carbon diffusion in fcc iron have been examined to illustrate an interstitial-vacancy analogy that was used in this analysis, and the general result has been applied specifically to discuss vacancy diffusion in Fe/sub 1-x/S

Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3.

Science.gov (United States)

Dong, Linpeng; Jia, Renxu; Xin, Bin; Peng, Bo; Zhang, Yuming

2017-01-09

The structural, electronic, and optical properties of β-Ga 2 O 3 with oxygen vacancies are studied by employing first-principles calculations based on density function theory. Based on the defects formation energies, we conclude the oxygen vacancies are most stable in their fully charge states. The electronic structures and optical properties of β-Ga 2 O 3 are calculated by Generalized Gradient Approximation + U formalisms with the Hubbard U parameters set 7.0 eV and 8.5 eV for Ga and O ions, respectively. The calculated bandgap is 4.92 eV, which is consistent with the experimental value. The static real dielectric constants of the defective structures are increased compared with the intrinsic one, which is attributed to the level caused by the Ga-4s states in the bandgap. Extra peaks are introduced in the absorption spectra, which are related to Ga-4s and O-2p states. Experimentally, β-Ga 2 O 3 films are deposited under different O 2 volume percentage with ratio-frequency magnetron sputtering method. The measured results indicate that oxygen vacancies can induce extra emission peaks in the photoluminescence spectrum, the location of these peaks are close to the calculated results. Extra O 2 can increase the formation energies of oxygen vacancies and thus reduce oxygen vacancies in β-Ga 2 O 3 .

Dimer self-organization of impurity ytterbium ions in synthetic forsterite single crystals

Science.gov (United States)

Tarasov, V. F.; Sukhanov, A. A.; Dudnikova, V. B.; Zharikov, E. V.; Lis, D. A.; Subbotin, K. A.

2017-07-01

Paramagnetic centers formed by impurity Yb3+ ions in synthetic forsterite (Mg2SiO4) grown by the Czochralski technique are studied by X-band CW and pulsed EPR spectroscopy. These centers are single ions substituting magnesium in two different crystallographic positions denoted M1 and M2, and dimer associates formed by two Yb3+ ions in nearby positions M1. It is established that there is a pronounced mechanism favoring self-organization of ytterbium ions in dimer associates during the crystal growth, and the mechanism of the spin-spin coupling between ytterbium ions in the associate has predominantly a dipole-dipole character, which makes it possible to control the energy of the spin-spin interaction by changing the orientation of the external magnetic field. The structural computer simulation of cluster ytterbium centers in forsterite crystals is carried out by the method of interatomic potentials using the GULP 4.0.1 code (General Utility Lattice Program). It is established that the formation of dimer associates in the form of a chain parallel to the crystallographic axis consisting of two ytterbium ions with a magnesium vacancy between them is the most energetically favorable for ytterbium ions substituting magnesium in the position M1.

HYDROGEN VACANCY INTERACTION IN TUNGSTEN

NARCIS (Netherlands)

FRANSENS, [No Value; ELKERIEM, MSA; PLEITER, F

1991-01-01

Hydrogen-vacancy interaction in tungsten was investigated by means of the perturbed angular correlation technique, using the isotope In-111 as a probe. Hydrogen trapping at an In-111-vacancy cluster manifests itself as a change of the local electric field gradient, which gives rise to an observable

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

Directory of Open Access Journals (Sweden)

Ricardo D. S. Santos

2014-01-01

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

An efficient fluorescent single-particle position tracking system for long-term pulsed measurements of nitrogen-vacancy centers in diamond

Science.gov (United States)

Kim, Kiho; Yun, Jiwon; Lee, Donghyuck; Kim, Dohun

2018-02-01

A simple and convenient design enables real-time three-dimensional position tracking of nitrogen-vacancy (NV) centers in diamond. The system consists entirely of commercially available components (a single-photon counter, a high-speed digital-to-analog converter, a phase-sensitive detector-based feedback device, and a piezo stage), eliminating the need for custom programming or rigorous optimization processes. With a large input range of counters and trackers combined with high sensitivity of single-photon counting, high-speed position tracking (upper bound recovery time of 0.9 s upon 250 nm of step-like positional shift) not only of bright ensembles, but also of low-photon-collection-efficiency single to few NV centers (down to 103 s-1) is possible. The tracking requires position modulation of only 10 nm, which allows simultaneous position tracking and pulsed measurements in the long term. Therefore, this tracking system enables measuring a single-spin magnetic resonance and Rabi oscillations at a very high resolution even without photon collection optimization. The system is widely applicable to various fields related to NV center quantum manipulation research such as NV optical trapping, NV tracking in fluid dynamics, and biological sensing using NV centers inside a biological cell.

Performance of positive ion based high power ion source of EAST neutral beam injector

International Nuclear Information System (INIS)

Hu, Chundong; Xie, Yahong; Xie, Yuanlai; Liu, Sheng; Xu, Yongjian; Liang, Lizhen; Jiang, Caichao; Li, Jun; Liu, Zhimin

2016-01-01

The positive ion based source with a hot cathode based arc chamber and a tetrode accelerator was employed for a neutral beam injector on the experimental advanced superconducting tokamak (EAST). Four ion sources were developed and each ion source has produced 4 MW @ 80 keV hydrogen beam on the test bed. 100 s long pulse operation with modulated beam has also been tested on the test bed. The accelerator was upgraded from circular shaped to diamond shaped in the latest two ion sources. In the latest campaign of EAST experiment, four ion sources injected more than 4 MW deuterium beam with beam energy of 60 keV into EAST

Perturbation of the γ angular distribution due to vacancy-induced quadrupole interaction in metals

International Nuclear Information System (INIS)

Abromeit, C.

1976-01-01

This paper presents an investigation of the influence of diffusing vacancies on the results of PAC/PAD experiments. The fluctuating hyperfine interaction process, caused by thermal hopping of the vacancies, is described by a stochastic model, and the mean value of the density matrix time development operator of the probe nucleus. First, the nuclear perturbation factors, containing all information about the interaction of the nuclear spin system with the environment, are defined. The stochastic process of vacancy diffusion in a discrete lattice is presented, and approximation methods are given leading to a significant simplification and in some cases even make possible an evaluation at all. The problem of vacancy preparation at the initial stage of the PAC/PAD-experiment is studied. For the electric field gradients produced by the vacancies at the position of the probe nucleus, an empirical ansatz is given. For different lattice structures, numerical results for integral and differential measurements with and without an applied external magnetic field are presentd. These results are discussed in view of the approximations made and compared with the experiment. Also, the influence of the initial vacancy distribution on the calculated perturbation factors is investigated. The results show good agreement with experimental data. (orig./HPOE) [de

Theoretical prediction of ion conductivity in solid state HfO2

Science.gov (United States)

Zhang, Wei; Chen, Wen-Zhou; Sun, Jiu-Yu; Jiang, Zhen-Yi

2013-01-01

A theoretical prediction of ion conductivity for solid state HfO2 is carried out in analogy to ZrO2 based on the density functional calculation. Geometric and electronic structures of pure bulks exhibit similarity for the two materials. Negative formation enthalpy and negative vacancy formation energy are found for YSH (yttria-stabilized hafnia) and YSZ (yttria-stabilized zirconia), suggesting the stability of both materials. Low activation energies (below 0.7 eV) of diffusion are found in both materials, and YSH's is a little higher than that of YSZ. In addition, for both HfO2 and ZrO2, the supercells with native oxygen vacancies are also studied. The so-called defect states are observed in the supercells with neutral and +1 charge native vacancy but not in the +2 charge one. It can give an explanation to the relatively lower activation energies of yttria-doped oxides and +2 charge vacancy supercells. A brief discussion is presented to explain the different YSH ion conductivities in the experiment and obtained by us, and we attribute this to the different ion vibrations at different temperatures.

N{sup +} ion-implantation-induced defects in ZnO studied with a slow positron beam

Energy Technology Data Exchange (ETDEWEB)

Chen, Z Q [Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292, Japan (Japan); Sekiguchi, T [Nanomaterials Laboratory, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Yuan, X L [Nanomaterials Laboratory, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan); Maekawa, M [Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292, Japan (Japan); Kawasuso, A [Japan Atomic Energy Research Institute, 1233 Watanuki, Takasaki, Gunma 370-1292, Japan (Japan)

2004-01-21

Undoped ZnO single crystals were implanted with multiple-energy N{sup +} ions ranging from 50 to 380 keV with doses from 10{sup 12} to 10{sup 14} cm{sup -2}. Positron annihilation measurements show that vacancy defects are introduced in the implanted layers. The concentration of the vacancy defects increases with increasing ion dose. The annealing behaviour of the defects can be divided into four stages, which correspond to the formation and recovery of large vacancy clusters and the formation and disappearance of vacancy-impurity complexes, respectively. All the implantation-induced defects are removed by annealing at 1200 deg. C. Cathodoluminescence measurements show that the ion-implantation-induced defects act as nonradiative recombination centres to suppress the ultraviolet (UV) emission. After annealing, these defects disappear gradually and the UV emission reappears, which coincides with positron annihilation measurements. Hall measurements reveal that after N{sup +} implantation, the ZnO layer still shows n-type conductivity.

Improved abundance sensitivity of molecular ions in positive-ion APCI MS analysis of petroleum in toluene.

Science.gov (United States)

Kim, Young Hwan; Kim, Sunghwan

2010-03-01

Positive-ion atmospheric pressure chemical ionization (APCI) Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) analyses of petroleum sample were performed with higher sensitivity by switching the solvent composition from toluene and methanol or acetonitrile to a one-component system consisting only of toluene. In solvent blends, molecular ions were more abundant than were protonated ions with increasing percentages of toluene. In 100% toluene, the double-bond equivalence (DBE) distributions of molecular ions obtained by APCI MS for each compound class were very similar to those obtained in dopant assisted atmospheric pressure photo ionization (APPI) MS analyses. Therefore, it was concluded that charge-transfer reaction, which is important in toluene-doped APPI processes, also plays a major role in positive-ion APCI. In the DBE distributions of S(1), S(2), and SO heteroatom classes, a larger enhancement in the relative abundance of molecular ions at fairly specific DBE values was observed as the solvent was progressively switched to toluene. This enhanced abundance of molecular ions was likely dependent on molecular structure. Copyright 2010 American Society for Mass Spectrometry. Published by Elsevier Inc. All rights reserved.

Ion-channeling analysis of As relocation in heavily doped Si:As irradiated with high-energy ions

International Nuclear Information System (INIS)

Lulli, G.; Albertazzi, E.; Bianconi, M.; Ferri, M.

2003-01-01

Silicon on insulator layers doped with 8x10 20 As cm -3 and thermally equilibrated at 1100 deg. C, have been irradiated with 2 MeV Si + ions. Rutherford backscattering-channeling analysis shows an increase in As disorder upon irradiation significantly larger than the increase in Si disorder, while electrical measurements show a large decrease in electrical activation. Monte Carlo simulation of channeling angular scans suggests that the enhanced As disorder effect is due to the preferential relocation of dopant atoms slightly displaced from lattice sites, which appear the main reason responsible for the electrical deactivation in the unirradiated sample and are believed to be in the form of As-vacancy clusters. Upon 600 deg. C 15 s annealing, the As atoms randomly relocated by ion irradiation almost completely recover their original configuration, probably capturing vacancies and forming, again, the complexes dissociated by ion irradiation

Magnesium Vacancy Segregation and Fast Pipe Diffusion for the ½{110} Edge Dislocation in MgO

Science.gov (United States)

Walker, A. M.; Zhang, F.; Wright, K.; Gale, J. D.

2009-12-01

The movement of point defects in minerals plays a key role in determining their rheological properties, both by permitting diffusional creep and by allowing recovery by dislocation climb. Point defect diffusion can also control the kinetics of phase transitions and grain growth, and can determine the rate of chemical equilibration between phases. Because of this, and the difficulties associated with experimental studies of diffusion, the simulation of point defect formation and migration has been a subject of considerable interest in computational mineral physics. So far, studies have concentrated on point defects moving through otherwise perfect crystals. In this work we examine the behavior of magnesium vacancies close to the core of an edge dislocation in MgO and find that the dislocation dramatically changes the behavior of the point defect. An atomic scale model of the ½{110} edge dislocation in MgO was constructed by applying the anisotropic linear elastic displacement field to the crystal structure and subsequently minimizing the energy of the crystal close to the dislocation core using a parameterized potential model. This process yielded the structure of an isolated edge dislocation in an otherwise perfect crystal. The energy cost associated with introducing magnesium vacancies around the dislocation was then mapped and compared to the formation energy of an isolated magnesium vacancy in bulk MgO. We find that the formation energy of magnesium vacancies around the dislocation mirrors the elastic strain field. Above the dislocation line σxx and σyy are negative and the strain field is compressional. Atoms are squeezed together to make room for the extra half plane effectively increasing the pressure in this region. Below the dislocation line σxx and σyy are positive and the strain field is dilatational. Planes of atoms are pulled apart to avoid a discontinuity across the glide plane and the effective pressure is decreased. In the region with a

Equipment upgrade - Accurate positioning of ion chambers

International Nuclear Information System (INIS)

Doane, Harry J.; Nelson, George W.

1990-01-01

Five adjustable clamps were made to firmly support and accurately position the ion Chambers, that provide signals to the power channels for the University of Arizona TRIGA reactor. The design requirements, fabrication procedure and installation are described

Oxygen vacancy chain and conductive filament formation in hafnia

Science.gov (United States)

Xue, Kan-Hao; Miao, Xiang-Shui

2018-04-01

The stability and aggregation mechanisms of oxygen vacancy chains are studied for hafnia using self-energy corrected density functional theory. While oxygen vacancies tend not to align along the c-axis of monoclinic HfO2, oxygen vacancy chains along a-axis and b-axis are energetically favorable, with cohesive energies of 0.05 eV and 0.03 eV per vacancy, respectively. Nevertheless, with an increase of the cross section area, intensive oxygen vacancy chains become much more stable in hafnia, which yields phase separation into Hf-clusters and HfO2. Compared with disperse single vacancy chains, intensive oxygen vacancy chains made of 4, 6, and 8 single vacancy chains are energetically more favorable by 0.17, 0.20, and 0.30 eV per oxygen vacancy, respectively. On the other hand, while a single oxygen vacancy chain exhibits a tiny electronic energy gap of around 0.5 eV, metallic conduction emerges for the intensive vacancy chain made of 8 single vacancy chains, which possesses a filament cross section area of ˜0.4 nm2. This sets a lower area limit for Hf-cluster filaments from metallic conduction point of view, but in real hafnia resistive RAM devices the cross section area of the filaments can generally be much larger (>5 nm2) for the sake of energy minimization. Our work sets up a bridge between oxygen vacancy ordering and phase separation in hafnia, and shows a clear trend of filament stabilization with larger dimensions. The results could explain the threshold switching phenomenon in hafnia when a small AFM tip was used as the top electrode, as well as the undesired multimode operation in resistive RAM cells with 3 nm-thick hafnia.

Understanding Oxygen Vacancy Formation, Interaction, Transport, and Strain in SOFC Components via Combined Thermodynamics and First Principles Calculations

Science.gov (United States)

Das, Tridip

Understanding of the vacancy formation, interaction, increasing its concentration and diffusion, and controlling its chemical strain will advance the design of mixed ionic and electronic conductor (MIEC) materials via element doping and strain engineering. This is especially central to improve the performance of the solid oxide fuel cell (SOFC), an energy conversion device for sustainable future. The oxygen vacancy concentration grows exponentially with the temperature at dilute vacancy concentration but not at higher concentration, or even decreases due to oxygen vacancy interaction and vacancy ordered phase change. This limits the ionic conductivity. Using density functional theory (DFT), we provided fundamental understanding on how oxygen vacancy interaction originates in one of the typical MIEC, La1-xSrxFeO3-delta (LSF). The vacancy interaction is determined by the interplay of the charge state of multi-valence ion (Fe), aliovalent doping (La/Sr ratio), the crystal structure, and the oxygen vacancy concentration and/or nonstoichiometry (delta). It was found excess electrons left due to the formation of a neutral oxygen vacancy get distributed to Fe directly connected to the vacancy or to the second nearest neighboring Fe, based on crystal field splitting of Fe 3d orbital in different Fe-O polyhedral coordination. The progressively larger polaron size and anisotropic shape changes with increasing Sr-content resulted in increasing oxygen vacancy interactions, as indicated by an increase in the oxygen vacancy formation energy above a critical delta threshold. This was consistent with experimental results showing that Sr-rich LSF and highly oxygen deficient compositions are prone to oxygen-vacancy-ordering-induced phase transformations, while Sr-poor and oxygen-rich LSF compositions are not. Since oxygen vacancy induced phase transformations, cause a decrease in the mobile oxygen vacancy site fraction (X), both delta and X were predicted as a function of

Oxygen vacancy and Moessbauer parameters of Fe doped tin oxides

International Nuclear Information System (INIS)

Nomura, K.; Mudarra Navarro, A.M.; Errico, L.; Rodriguez Torres, C.E.

2013-01-01

It is not clear what the local environment of Fe ions included in rutile structure is. In order to clarify this point, Moessbauer parameters of 57 Fe doped SnO 2 are compared with the results of ab initio calculation taking into account different configurations of iron and oxygen vacancy in the rutile structure of SnO 2 . Calculations were performed using the LAPW+lo method (Wien2k); RMT x Kmax = 7, A mesh of 50 k-points at IBZ, 2x2x2 super cell of SnO 2 . (J.P.N.)

Vacancy decay in endohedral atoms

International Nuclear Information System (INIS)

Amusia, M. Ya.; Baltenkov, A. S.

2006-01-01

It is demonstrated that the fullerene shell dramatically affects the radiative and Auger vacancy decay of an endohedral atom A-C 60 . The collectivized electrons of the C 60 shell add new possibilities for radiative and nonradiative decays similar to that in ordinary atoms where the vacancies in the initial and final state almost always belong to different subshells. It is shown that the smallness of the atomic shell radii as compared to that of the fullerene shell provides an opportunity to derive the simple formulas for the probabilities of the electron transitions. It is shown that the radiative and Auger (or Koster-Kronig) widths of the vacancy decay due to electron transition in the atom A in A-C 60 acquire an additional factor that can be expressed via the polarizability of the C 60 at transition energy. It is demonstrated that due to an opening of the nonradiative decay channel for vacancies in subvalent subshells the decay probability increases by five to six orders of magnitude

Status of the ATLAS Positive-Ion Injector Project

International Nuclear Information System (INIS)

Pardo, R.C.; Benaroya, R.; Billquist, P.J.

1987-01-01

The goal of the Argonne Positive Ion Injector project is to replace the ATLAS tandem injector with a facility which will increase the beam currents presently available by a factor of 100 and to make available at ATLAS essentially all beams including uranium. The beam quality expected from the facility will be at least as good as that of the tandem based ATLAS. The project combines two relatively new technologies - the electron cyclotron resonance ion source, which provides high charge state ions at microampere currents, and RF superconductivity which has been shown to be capable of generating accelerating fields as high as 10 MV/m, resulting in an essentially new method of acceleration for low-energy heavy ions. 5 refs., 7 figs., 1 tabs

Atomic x-ray production by relativistic heavy ions

International Nuclear Information System (INIS)

Ioannou, J.G.

1977-12-01

The interaction of heavy ion projectiles with the electrons of target atoms gives rise to the production, in the target, of K-, L- or higher shell vacancies which are in turn followed by the emission of characteristic x-rays. The calculation of the theoretical value of the K- and L-shells vacancy production cross section was carried out for heavy ion projectiles of any energy. The transverse component of the cross section is calculated for the first time in detail and extensive tables of its numerical value as a function of its parameters are also given. Experimental work for 4.88 GeV protons and 3 GeV carbon ions is described. The K vacancy cross section has been measured for a variety of targets from Ti to U. The agreement between the theoretical predictions and experimental results for the 4.88 GeV protons is rather satisfactory. For the 3 GeV carbon ions, however, it is observed that the deviation of the theoretical and experimental values of the K vacancy production becomes larger with the heavier target element. Consequently, the simple scaling law of Z 1 2 for the cross section of the heavy ion with atomic number Z 1 to the proton cross section is not true, for the K-shell at least. A dependence on the atomic number Z 2 of the target of the form (Z 1 - αZ 2 ) 2 , instead of Z 1 2 , is found to give extremely good agreement between theory and experiment. Although the exact physical meaning of such dependence is not yet clearly understood, it is believed to be indicative of some sort of screening effect of the incoming fast projectile by the fast moving in Bohr orbits K-shell electrons of the target. The enhancement of the K-shell ionization cross section by relativistic heavy ions on heavy targets is also discussed in terms of its practical applications in various branches of science and technology

Initial use of the positive-ion injector of ATLAS

International Nuclear Information System (INIS)

Bollinger, L.M.; Billquist, P.J.; Bogaty, J.M.; Clifft, B.E.; Den Hartog, P.K.; Munson, F.H. Jr.; Pardo, R.C.; Shepard, K.W.; Zinkann, G.P.

1989-01-01

The positive-ion injector of ATLAS consists of an ECR heavy-ion source coupled to a 12-MV superconducting injector linac. The ECR source and a 3-MV version of the partially completed linac have been used to accelerate successfully several species of heavy ions. The operating experience is summarized, with emphasis on the excellent beam quality of beams from the new injector. Two new fast-timing detectors are described. 9 refs., 5 figs., 1 tab

Organic positive ions in aircraft gas-turbine engine exhaust

Science.gov (United States)

Sorokin, Andrey; Arnold, Frank

Volatile organic compounds (VOCs) represent a significant fraction of atmospheric aerosol. However the role of organic species emitted by aircraft (as a consequence of the incomplete combustion of fuel in the engine) in nucleation of new volatile particles still remains rather speculative and requires a much more detailed analysis of the underlying mechanisms. Measurements in aircraft exhaust plumes have shown the presence of both different non-methane VOCs (e.g. PartEmis project) and numerous organic cluster ions (MPIK-Heidelberg). However the link between detected organic gas-phase species and measured mass spectrum of cluster ions is uncertain. Unfortunately, up to now there are no models describing the thermodynamics of the formation of primary organic cluster ions in the exhaust of aircraft engines. The aim of this work is to present first results of such a model development. The model includes the block of thermodynamic data based on proton affinities and gas basicities of organic molecules and the block of non-equilibrium kinetics of the cluster ions evolution in the exhaust. The model predicts important features of the measured spectrum of positive ions in the exhaust behind aircraft. It is shown that positive ions emitted by aircraft engines into the atmosphere mostly consist of protonated and hydrated organic cluster ions. The developed model may be explored also in aerosol investigations of the background atmosphere as well as in the analysis of the emission of fine aerosol particles by automobiles.

Sensitivity of Electron Transfer Mediated Decay to Ion Pairing.

Science.gov (United States)

Pohl, Marvin N; Richter, Clemens; Lugovoy, Evgeny; Seidel, Robert; Slavíček, Petr; Aziz, Emad F; Abel, Bernd; Winter, Bernd; Hergenhahn, Uwe

2017-08-17

Ion pairing in electrolyte solutions remains a topic of discussion despite a long history of research. Very recently, nearest-neighbor mediated electronic de-excitation processes of core hole vacancies (electron transfer mediated decay, ETMD) were proposed to carry a spectral fingerprint of local solvation structure and in particular of contact ion pairs. Here, for the first time, we apply electron-electron coincidence detection to a liquid microjet, and record ETMD spectra of Li 1s vacancies in aqueous solutions of lithium chloride (LiCl) in direct comparison to lithium acetate (LiOAc). A change in the ETMD spectrum dependent on the electrolyte anion identity is observed for 4.5 M salt concentration. We discuss these findings within the framework of the formation and presence of contact ion pairs and the unique sensitivity of ETMD spectroscopy to ion pairing.

Effect of vacancy loops on swelling of metals under irradiation

International Nuclear Information System (INIS)

Golubov, S.I.

1981-01-01

Subsequent analysis of vacancy loops formation in metals under irradiation is carried out and effect of vacancy loops on vacancy porosity is studied. Expression for quasistationary function of vacancy loops distribution according to sizes taking into consideration two mechanisms of their initiation-cascade and fluctuational ones - is obtained. It is shown that rate of vacancy absorption and interstitials by vacancy loops in quasiequilibrium state is similar and depends only on summary length of loops, for its calculations the self-coordinated procedure is formulated. For the rate of metal swelling under irradiation obtained is the expression taking into consideration the presence of vacancy loops [ru

Controlled manipulation of oxygen vacancies using nanoscale flexoelectricity

Energy Technology Data Exchange (ETDEWEB)

Das, Saikat [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy; Wang, Bo [Pennsylvania State Univ., University Park, PA (United States).Dept. of Materials Science and Engineering; Cao, Ye [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Inst. for; Rae Cho, Myung [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy; Jae Shin, Yeong [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy; Mo Yang, Sang [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Sookmyung Women' s Univ., Seoul (Republic of Korea). Dept. of Physics; Wang, Lingfei [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy; Kim, Minu [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy; Kalinin, Sergei V. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Inst. for Functional Imaging of Materials; Chen, Long-Qing [Pennsylvania State Univ., University Park, PA (United States).Dept. of Materials Science and Engineering; Noh, Tae Won [Inst. for Basic Science (IBS), Seoul (Republic of Korea). Center for Correlated Electron Systems; Seoul National University (SNU), Seoul (Republic of Korea). Dept. of Physics and Astronomy

2017-09-20

Oxygen vacancies, especially their distribution, are directly coupled to the electromagnetic properties of oxides and related emergent functionalities that have implications for device applications. Here using a homoepitaxial strontium titanate thin film, we demonstrate a controlled manipulation of the oxygen vacancy distribution using the mechanical force from a scanning probe microscope tip. By combining Kelvin probe force microscopy imaging and phase-field simulations, we show that oxygen vacancies can move under a stress-gradient-induced depolarisation field. When tailored, this nanoscale flexoelectric effect enables a controlled spatial modulation. In motion, the scanning probe tip thereby deterministically reconfigures the spatial distribution of vacancies. Finally, the ability to locally manipulate oxygen vacancies on-demand provides a tool for the exploration of mesoscale quantum phenomena and engineering multifunctional oxide devices.

Self-interstitials, vacancies and their clusters in silicon and germanium

International Nuclear Information System (INIS)

Seeger, A.; Foell, H.; Frank, W.

1976-01-01

The paper begins with a survey of knowledge about swirl defects in silicon. In particular, it is shown that recent identification of the A-swirls as dislocation loops of interstitial type strongly supports a previous suggestion that the predominant equilibrium defects controlling self-diffusion in silicon at high temperatures are self-interstitials. This is followed by a brief state-of-the-art report on self-interstitials in silicon, a field in which rapid progress has been made during the past half a decade. The discussion of vacancy-type defects, which stood in the limelight of the preceding conferences, is confined to some examples of recent interest, such as the interaction of vacancy-type defects with hydrogen atoms, positrons and positive muons. (author)

Vacancy-Mediated Magnetism in Pure Copper Oxide Nanoparticles

Science.gov (United States)

2010-01-01

Room temperature ferromagnetism (RTF) is observed in pure copper oxide (CuO) nanoparticles which were prepared by precipitation method with the post-annealing in air without any ferromagnetic dopant. X-ray photoelectron spectroscopy (XPS) result indicates that the mixture valence states of Cu1+ and Cu2+ ions exist at the surface of the particles. Vacuum annealing enhances the ferromagnetism (FM) of CuO nanoparticles, while oxygen atmosphere annealing reduces it. The origin of FM is suggested to the oxygen vacancies at the surface/or interface of the particles. Such a ferromagnet without the presence of any transition metal could be a very good option for a class of spintronics. PMID:20671775

Sc and Nb Dopants in SrCoO3 Modulate Electronic and Vacancy Structures for Improved Water Splitting and SOFC Cathodes

KAUST Repository

Tahini, Hassan A.; Tan, Xin; Zhou, Wei; Zhu, Zhonghua; Schwingenschlö gl, Udo; Smith, Sean C.

2017-01-01

SrCoO3 is a promising material in the field of electrocatalysis. Difficulties in synthesising the material in its cubic phase have been overcome by doping it with Sc and Nb ions [Mater. Horiz.2015, 2, 495–501]. Using ab initio calculations and special quasi random structures we undertake a systematic study of these dopants in order to elucidate the effect of doping on electronic structure of the SrCoO3 host and the formation of oxygen vacancies. We find that while the overall electronic structure of SrCoO3 is preserved, increasing the Sc fraction leads to a decrease of electrical conductivity, in agreement with earlier experimental work. For low Sc and Nb doping fractions we find that the oxygen vacancy formation increases relative to undoped SrCoO3. However, as the dopants concentration is increased the vacancy formation energy drops significantly, indicating a strong tendency to accommodate high concentration of oxygen vacancies and hence non-stoichiometry. This is explained based on the electronic instabilities caused by the presence of Sc ions which weakens the B-O interactions as well as the increased degree of electron delocalization on the oxygen sublattice. Sc dopants also shift the p-band centre closer to the Fermi level, which can be associated with experimentally reported improvements in oxygen evolution reactions. These findings provide crucial baseline information for the design of better electrocatalysts for oxygen evolution reactions as well as fuel-cell cathode materials.

Sc and Nb Dopants in SrCoO3 Modulate Electronic and Vacancy Structures for Improved Water Splitting and SOFC Cathodes

KAUST Repository

Tahini, Hassan A.

2017-01-12

SrCoO3 is a promising material in the field of electrocatalysis. Difficulties in synthesising the material in its cubic phase have been overcome by doping it with Sc and Nb ions [Mater. Horiz.2015, 2, 495–501]. Using ab initio calculations and special quasi random structures we undertake a systematic study of these dopants in order to elucidate the effect of doping on electronic structure of the SrCoO3 host and the formation of oxygen vacancies. We find that while the overall electronic structure of SrCoO3 is preserved, increasing the Sc fraction leads to a decrease of electrical conductivity, in agreement with earlier experimental work. For low Sc and Nb doping fractions we find that the oxygen vacancy formation increases relative to undoped SrCoO3. However, as the dopants concentration is increased the vacancy formation energy drops significantly, indicating a strong tendency to accommodate high concentration of oxygen vacancies and hence non-stoichiometry. This is explained based on the electronic instabilities caused by the presence of Sc ions which weakens the B-O interactions as well as the increased degree of electron delocalization on the oxygen sublattice. Sc dopants also shift the p-band centre closer to the Fermi level, which can be associated with experimentally reported improvements in oxygen evolution reactions. These findings provide crucial baseline information for the design of better electrocatalysts for oxygen evolution reactions as well as fuel-cell cathode materials.

Recycling positive-electrode material of a lithium-ion battery

Science.gov (United States)

Sloop, Steven E.

2017-11-21

Examples are disclosed of methods to recycle positive-electrode material of a lithium-ion battery. In one example, the positive-electrode material is heated under pressure in a concentrated lithium hydroxide solution. After heating, the positive-electrode material is separated from the concentrated lithium hydroxide solution. After separating, the positive electrode material is rinsed in a basic liquid. After rinsing, the positive-electrode material is dried and sintered.

Simultaneous electron capture and excitation in ion-atom collisions

International Nuclear Information System (INIS)

Tanis, J.A.; Bernstein, E.M.; Graham, W.G.; Clark, M.; Shafroth, S.M.; Johnson, B.M.; Jones, K.; Meron, M.

1982-01-01

A review of recent efforts to observe simultaneous electron capture-and-K-shell excitation in ion-atom collisions is presented. This process which has been referred to as resonant-transfer-and-excitation (RTE), is qualitatively analogous to dielectronic recombination (inverse Auger transition) in free-electron-ion collisions, and, hence, is expected to be resonant. Experimentally, events having the correct signature for simultaneous capture-and-excitation are isolated by detecting projectile K x rays in coincidence with ions which capture a single electron. In a recent experiment involving 70-160 MeV S 13+ ions incident on Ar, a maximum was observed in the yield of projectile K x rays associated with electron capture. This maximum is attributed to simultaneous capture - and excitation. The position (120 MeV) and width (60 MeV) of the observed maximum are in good agreement with theoretical calculations. The data indicate that RTE is an important mechanism for inner-shell vacancy production in the energy range studied

Status of the positive-ion injector for ATLAS

International Nuclear Information System (INIS)

Bollinger, L.M.; Pardo, R.C.; Shepard, K.W.

1986-01-01

The planned positive-ion injector for ATLAS consists of an ECR ion source on a 350-kV platfrom and a superconducting injector linac of a new kind. The objective is to replace the present tandem injector with a system that can increase beam intensities by two orders of magnitude and extend the mass range up to uranium. In the first, developmental stage of the work, now in progress, the ECR source will be built, the technology of superconducting accelerating structures for low-velocity ions will be developed, and these structures will be used to form a 3-MV prototype injector linac. Even this small system, designed for ions with A < 130, will be superior to the present FN tandem as a heavy-ion injector. In later phases of the work, the injector linac will be enlarged enough to allow ATLAS to effectively accelerate uranium ions. The injector system is expected to provide exceptional beam quality. The status of the work, expected performance of the accelerator system, and the technical issues involved are summarized

Dynamics of vacancies in two-dimensional Lennard-Jones crystals

Science.gov (United States)

Yao, Zhenwei; Olvera de La Cruz, Monica

2015-03-01

Vacancies represent an important class of crystallographic defects, and their behaviors can be strongly coupled with relevant material properties. We report the rich dynamics of vacancies in two-dimensional Lennard-Jones crystals in several thermodynamic states. Specifically, we numerically observe significantly faster diffusion of the 2-point vacancy with two missing particles in comparison with other types of vacancies; it opens the possibility of doping 2-point vacancies into atomic materials to enhance atomic migration. In addition, the resulting dislocations in the healing of a long vacancy suggest the intimate connection between vacancies and topological defects that may provide an extra dimension in the engineering of defects in extensive crystalline materials for desired properties. We thank the financial support from the U.S. Department of Commerce, National Institute of Standards and Technology, the Office of the Director of Defense Research and Engineering (DDR&E) and the Air Force Office of Scientific Research.

Impact parameter dependence of inner-shell vacancy production in fast ion--atom collisions

International Nuclear Information System (INIS)

Randall, R.R.

1975-01-01

The impact parameter dependence of the probability for production of K x rays has been measured for oxygen projectiles on copper, chlorine projectiles on aluminum, titanium and copper, and carbon and fluorine projectiles on argon at scaled velocities near 0.5. The O + Cu data was taken at incident energies of 1.56, 1.88 and 2.69 MeV/amu for the O bombardment of thin Cu foils. The Cl ions had incident energies of 0.6 and 0.85 MeV/amu upon thin foils of Al, Ti, and Cu. A thin Ar gas target was used for 1.58 MeV/amu C and F beams, permitting measurements to be made for charge-pure C 4+ , C 6+ , F 5+ and F 9+ projectiles. Cu, Cl and Ar K x rays were observed with a Si(Li) detector and scattered particles were counted using a masked surface-barrier detector. Comparison of the shapes of the measured probability curves with predictions of the semiclassical Coulomb approximation (SCA) shows adequate agreement for the O + Cu system. For the higher ratio of projectile to target nuclear charge (Z 1 /Z 2 ) of the Cl + Al, Ti, Cu and C, F + Ar systems, the SCA and Brinkman--Kramers (BK) model for charge transfer fail to predict the measured curves. In particular, the SCA and BK fail to account for large vacancy production probabilities at large impact parameters (larger than the Slater-screened Bohr radii of the K electrons). Further, the dependence of the shapes of the measured curves on the charge state of the incident projectile is pronounced for the cases having the larger Z 1 /Z 2 values. Alternative models are discussed in an attempt to account for the observed behavior

Spatial profile measurements of ion-confining potentials using novel position-sensitive ion-energy spectrometer arrays

International Nuclear Information System (INIS)

Yoshida, M.; Cho, T.; Hirata, M.; Ito, H.; Kohagura, J.; Yatsu, K.; Miyoshi, S.

2003-01-01

The first experimental demonstration of simultaneous measurements of temporally and spatially resolved ion-confining potentials phi c and end-loss-ion fluxes I ELA has been carried out during a single plasma discharge alone by the use of newly designed ion-energy-spectrometer arrays installed in both end regions of the GAMMA 10 tandem mirror. This position-sensitive ion-detector structure is proposed to obtain precise ion-energy spectra without any perturbations from simultaneously incident energetic electrons into the arrays. The relation between phi c and I ELA is physically interpreted in terms of Pastukhov's potential confinement theory. In particular, the importance of axisymmetric phi c formation is found for the plasma confinement

Charge state of ions scattered by metal surface

International Nuclear Information System (INIS)

Kishinevsky, L.M.; Parilis, E.S.; Verleger, V.K.

1976-01-01

A model for description of charge distributions for scattering of heavy ions in the keV region, on metal surfaces developing and improving the method of Van der Weg and Bierman, and taking into account the connection between the ion charge state and scattering kinematics, is proposed. It is shown that multiple charged particles come from ions with a vacancy in the inner shell while the outer shell vacancies give only single charged ions and neutrals. The approximately linear increase of degree of ionization with normal velocity, and the non-monotonic charge dependence of the energy spectrum established by Chicherov and Buck et al is explained by considering irreversible neutralization in the depth of the metal, taking into account the connection of the charge state with the shape of trajectory and its location relative to the metal surface. The dependence of charge state on surface structure is discussed. Some new experiments are proposed. (author)

Defining and Measuring Job Vacancies in a Dynamic Perspective

NARCIS (Netherlands)

P.A. Donker van Heel (Peter)

2015-01-01

textabstractWhat is the best definition for job vacancies, what is the best method to measure job vacancies, and what further research is needed to gain a better insight into job vacancies in a dynamic perspective?

First-Principles Study on the Structural and Electronic Properties of N Atoms Doped-Rutile TiO2 of Oxygen Vacancies

Directory of Open Access Journals (Sweden)

Zhong-Liang Zeng

2015-01-01

Full Text Available For the propose of considering the actual situation of electronic neutral, a simulation has been down on the basis of choosing the position of dual N and researching the oxygen vacancy. It is found that the reason why crystal material gets smaller is due to the emergence of impurity levels. By introducing the oxygen vacancy to the structure, the results show that while the oxygen vacancy is near the two nitrogen atoms which have a back to back position, its energy gets the lowest level and its structure gets the most stable state. From its energy band structure and density, the author finds that the impurity elements do not affect the migration of Fermi level while the oxygen vacancy has been increased. Instead of that, the conduction band of metal atoms moves to the Fermi level and then forms the N-type semiconductor material, but the photocatalytic activity is not as good as the dual N-doping state.

Note: Development of ESS Bilbao's proton ion source: Ion Source Hydrogen Positive

International Nuclear Information System (INIS)

Miracoli, R.; Feuchtwanger, J.; Arredondo, I.; Belver, D.; Gonzalez, P. J.; Corres, J.; Djekic, S.; Echevarria, P.; Eguiraun, M.; Garmendia, N.; Muguira, L.

2014-01-01

The Ion Source Hydrogen positive is a 2.7 GHz off-resonance microwave discharge ion source. It uses four coils to generate an axial magnetic field in the plasma chamber around 0.1 T that exceeds the ECR resonance field. A new magnetic system was designed as a combination of the four coils and soft iron in order to increase the reliability of the source. The description of the simulations of the magnetic field and the comparison with the magnetic measurements are presented. Moreover, results of the initial commissioning of the source for extraction voltage until 50 kV will be reported

Electron emission during multicharged ion-surface interactions

International Nuclear Information System (INIS)

Zeijlmans van Emmichoven, P.A.; Havener, C.C.; Meyer, F.W.; Zehner, D.M.

1990-01-01

Recent measurements of electron spectra for slow multicharged N ion-surface collisions are presented. The emphasis is on potential emission, i.e. the electron emission related to the neutralization of the ions. When using N ions that carry a K shell vacancy into the collision, characteristic K Auger electron emission from the projectiles is observed, as well as, for specific surfaces, target atom Auger transitions (resulting from vacancy transfer). Measurements of the intensity of these Auger transitions as a function of the time the ions spend above the surface can serve as a useful probe of the timescales characterizing the relevant neutralization processes. This technique is elucidated with the help of some computer simulations. It is shown that neutralization timescales required in the atomic ladder picture, in which neutralization takes place by resonant capture followed by purely intra-atomic Auger transitions, are too long to explain our experimental results. The introduction of additional neutralization/de-excitation mechanisms in the simulations leads to much better agreement with the experiments

24 CFR 983.352 - Vacancy payment.

Science.gov (United States)

2010-04-01

... PROJECT-BASED VOUCHER (PBV) PROGRAM Payment to Owner § 983.352 Vacancy payment. (a) Payment for move-out month. If an assisted family moves out of the unit, the owner may keep the housing assistance payment... 24 Housing and Urban Development 4 2010-04-01 2010-04-01 false Vacancy payment. 983.352 Section...

Vacancy dynamic in Ni-Mn-Ga ferromagnetic shape memory alloys

Energy Technology Data Exchange (ETDEWEB)

Merida, D., E-mail: david.merida@ehu.es [Fisika Aplikatua II Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); Elektrizitate eta Elektronika Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); García, J. A. [Fisika Aplikatua II Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); BC Materials (Basque Centre for Materials, Application and Nanostructures), 48040 Leioa (Spain); Sánchez-Alarcos, V.; Pérez-Landazábal, J. I.; Recarte, V. [Departamento de Física, Universidad Pública de Navarra, Campus de Arrosadia, 31006 Pamplona (Spain); Plazaola, F. [Elektrizitate eta Elektronika Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain)

2014-06-09

Vacancies control any atomic ordering process and consequently most of the order-dependent properties of the martensitic transformation in ferromagnetic shape memory alloys. Positron annihilation spectroscopy demonstrates to be a powerful technique to study vacancies in NiMnGa alloys quenched from different temperatures and subjected to post-quench isothermal annealing treatments. Considering an effective vacancy type the temperature dependence of the vacancy concentration has been evaluated. Samples quenched from 1173 K show a vacancy concentration of 1100 ± 200 ppm. The vacancy migration and formation energies have been estimated to be 0.55 ± 0.05 eV and 0.90 ± 0.07 eV, respectively.

Positive ion mobilities in normal liquid 3He at ultralow temperatures

International Nuclear Information System (INIS)

Alexander, P.W.

1978-11-01

The mobility has been measured of positive ions in liquid 3 he in the range 2.5 mK 3 sub(m)/sup(V) 5 sub(m)/sup(V). The effects of 500 p.p.m. 4 He in the 3 He were investigated. It was found that, at low temperatures, several stable ion species could be produced for 3 He pressures of 23 bar and above and, between 25 mK and 60 mK, time dependent conversion from one species of ion to another was observed at all pressures. The creation mechanism, mobility and stability of multiple positive ions were studied. Possible explanations of the phenomena are discussed. The measured drift field dependence of mobility is used to test the quasiparticle scattering model assumed for the liquid. (U.K.)

First operation of the ATLAS Positive-Ion Injector

International Nuclear Information System (INIS)

Pardo, R.C.; Bollinger, L.M.; Shepard, K.W.; Billquist, P.J.; Bogaty, J.M.; Clifft, B.E.; Harkewicz, R.; Munson, F.H.; Nolen, J.A.; Zinkann, G.P.

1992-01-01

The construction of the ATLAS Positive-Ion Injector (PII) is complete and beam acceleration tests are underway. The PII consists of an ECR ion source, on a high-voltage platform, providing beam to a low-velocity-acceptance, independently-phased, superconducting linac. This injector enables the ATLAS facility to accelerate any heavy ion, including uranium, to energies in excess of the Coulomb barrier. The design accelerating field performance has been exceeded, with an average accelerating field of approximately 3.2 MV/m achieved in early tests. Initial beam tests of the entire injector indicate tat all important performance goals have been met. This paper describes the results of these early tests and discusses our initial operating experience with the whole ATLAS system

First operation of the ATLAS positive-ion injector

International Nuclear Information System (INIS)

Pardo, R.C.; Bollinger, L.M.; Shephard, K.W.; Billquist, P.J.; Bogaty, J.M.; Clifft, B.E.; Harkewicz, R.; Munson, F.H.; Nolen, J.A.; Zinkann, G.P.

1992-01-01

The construction of the ATLAS Positive-Ion Injector (PII) is complete and beam acceleration tests are underway. The PII consists of an ECR ion source, on a high-voltage platform, providing beam to a low-velocity-acceptance, independently-phased, superconducting linac. This injector enables the ATLAS facility to accelerate any heavy ion, including uranium, to energies in excess of the Coulomb barrier. The design accelerating field performance has been exceeded, with an average accelerating field of approximately 3.2 MV/m achieved in early tests. Initial beam tests of the entire injector indicate that all important performance goals have been met. This paper describes the results of these early tests and discusses our initial operating experience with the whole ATLAS system. (Author) 5 refs., tab., fig

Mobility and stability of large vacancy and vacancy-copper clusters in iron: An atomistic kinetic Monte Carlo study

Energy Technology Data Exchange (ETDEWEB)

Castin, N., E-mail: ncastin@sckcen.be [Studiecentrum voor Kernenergie - Centre d' Etudes de l' energie Nucleaire (SCK-CEN), Nuclear Materials Science Institute, Unit Structural Materials Modelling and Microstructure-Boeretang 200, B2400 Mol (Belgium); Pascuet, M.I., E-mail: pascuet@cnea.gov.ar [Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET), Av. Rivadavia 1917, C1033AAJ Buenos Aires (Argentina); Malerba, L. [Studiecentrum voor Kernenergie - Centre d' Etudes de l' energie Nucleaire (SCK-CEN), Nuclear Materials Science Institute, Unit Structural Materials Modelling and Microstructure-Boeretang 200, B2400 Mol (Belgium)

2012-10-15

The formation of Cu-rich precipitates under irradiation is a major cause for changes in the mechanical response to load of reactor pressure vessel steels. In previous works, it has been shown that the mechanism under which precipitation occurs is governed by diffusion of vacancy-copper (VCu) complexes, also in the absence of irradiation. Coarse-grained computer models (such as object kinetic Monte Carlo) aimed at simulating irradiation processes in model alloys or steels should therefore explicitly include the mobility of Cu precipitates, as a consequence of vacancy hops at their surface. For this purpose, in this work we calculate diffusion coefficients and lifetimes for a large variety of VCu complexes. We use an innovative atomistic model, where vacancy migration energies are calculated with little approximations, taking into account all effects of static relaxation and long-range chemical interaction as predicted by an interatomic potential. Our results show that, contrary to what intuition might suggest, saturation in vacancies tend to slow down the transport of Cu atoms.

Vacancy distribution in nonstoichiometric vanadium monoxide

International Nuclear Information System (INIS)

Gusev, A.I.; Davydov, D.A.; Valeeva, A.A.

2011-01-01

Graphical abstract: Display Omitted Research highlights: → A certain fraction of vanadium atoms in disordered cubic vanadium monoxide VO y and ordered tetragonal phase V 52 O 64 is located in tetrahedral positions of a basic cubic lattice. → These positions are never occupied by any atoms in other strongly nonstoichiometric carbides, nitrides and oxides. → Both disordered and ordered structures of vanadium monoxide are characterized by the presence of short-range order of displacements in the oxygen sublattice and short-range order of substitution in the metal sublattice. → The short-range order of displacement is caused by the local displacements of O atoms from V (t) atoms occupying tetrahedral positions. The short-range order of substitution appears because V (t) atoms in the tetrahedral positions are always in the environment of four vacancies □ of the vanadium sublattice. - Abstract: Structural vacancy distribution in the crystal lattice of the tetragonal V 52 O 64 superstructure which is formed on the basis of disordered superstoichiometric cubic vanadium monoxide VO y ≡V x O z is experimentally determined and the presence of significant local atomic displacements and large local microstrains in a crystal lattice of real ordered phase is established. It is shown that the relaxation of local microstrains takes place owing to the basic disordered cubic phase grain refinement and a formation of ordered phase domains. The ordered phase domains grow in the direction from the boundaries to the centre of grains of the disordered basic cubic phase. Isothermal evolution at 970 K of the average domain size in ordered VO 1.29 vanadium monoxide is established. It is shown that the short-range order presents in a metal sublattice of disordered cubic VO y vanadium monoxide. The character of the short-range order is such that vanadium atoms occupying tetrahedral positions are in the environment of four vacant sites of the vanadium sublattice. This means that the

Kinetic theory for electron dynamics near a positive ion

International Nuclear Information System (INIS)

Wrighton, Jeffrey M; Dufty, James W

2008-01-01

A theoretical description of time correlation functions for electron properties in the presence of a positive ion of charge number Z is given. The simplest case of an electron gas distorted by a single ion is considered. A semi-classical representation with a regularized electron–ion potential is used to obtain a linear kinetic theory that is asymptotically exact at short times. This Markovian approximation includes all initial (equilibrium) electron–electron and electron–ion correlations through renormalized pair potentials. The kinetic theory is solved in terms of single-particle trajectories of the electron–ion potential and a dielectric function for the inhomogeneous electron gas. The results are illustrated by a calculation of the autocorrelation function for the electron field at the ion. The dependence on charge number Z is shown to be dominated by the bound states of the effective electron–ion potential. On this basis, a very simple practical representation of the trajectories is proposed and shown to be accurate over a wide range including strong electron–ion coupling. This simple representation is then used for a brief analysis of the dielectric function for the inhomogeneous electron gas

Vacancies and defect levels in III–V semiconductors

KAUST Repository

Tahini, H. A.

2013-08-13

Using electronic structure calculations, we systematically investigate the formation of vacancies in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb), for a range of charges ( −3≤q≤3 ) as a function of the Fermi level and under different growth conditions. The formation energies were corrected using the scheme due to Freysoldt et al. [Phys. Rev. Lett. 102, 016402 (2009)] to account for finite size effects. Vacancy formation energies were found to decrease as the size of the group V atom increased. This trend was maintained for Al-V, Ga-V, and In-V compounds. The negative-U effect was only observed for the arsenic vacancy in GaAs, which makes a charge state transition from +1 to –1. It is also found that even under group III rich conditions, group III vacancies dominate in AlSb and GaSb. For InSb, group V vacancies are favoured even under group V rich conditions.

Vacancies and defect levels in III–V semiconductors

KAUST Repository

Tahini, H. A.; Chroneos, Alexander; Grimes, R. W.; Murphy, S. T.; Schwingenschlö gl, Udo

2013-01-01

Using electronic structure calculations, we systematically investigate the formation of vacancies in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb), for a range of charges ( −3≤q≤3 ) as a function of the Fermi level and under different growth conditions. The formation energies were corrected using the scheme due to Freysoldt et al. [Phys. Rev. Lett. 102, 016402 (2009)] to account for finite size effects. Vacancy formation energies were found to decrease as the size of the group V atom increased. This trend was maintained for Al-V, Ga-V, and In-V compounds. The negative-U effect was only observed for the arsenic vacancy in GaAs, which makes a charge state transition from +1 to –1. It is also found that even under group III rich conditions, group III vacancies dominate in AlSb and GaSb. For InSb, group V vacancies are favoured even under group V rich conditions.

Ordered array of CoPc-vacancies filled with single-molecule rotors

Science.gov (United States)

Xie, Zheng-Bo; Wang, Ya-Li; Tao, Min-Long; Sun, Kai; Tu, Yu-Bing; Yuan, Hong-Kuan; Wang, Jun-Zhong

2018-05-01

We report the highly ordered array of CoPc-vacancies and the single-molecule rotors inside the vacancies. When CoPc molecules are deposited on Cd(0001) at low-temperature, three types of molecular vacancies appeared randomly in the CoPc monolayer. Annealing the sample to higher temperature leads to the spontaneous phase separation and self-organized arrangement of the vacancies. Highly ordered arrays of two-molecule vacancies and single-molecule vacancies have been obtained. In particular, there is a rotating CoPc molecule inside each single-molecule vacancy, which constitutes the array of single-molecule rotors. These results provide a new routine to fabricate the nano-machines on a large scale.

Migration of Cr-vacancy clusters and interstitial Cr in α-Fe using the dimer method

International Nuclear Information System (INIS)

Chen, D.; Gao, F.; Hu, S. Y.; Sun, X.; Heinisch, H. L.; Henager, C. H.; Khaleel, M. A.; Hu, W. Y.; Terentyev, D.

2010-01-01

The migration mechanisms and the corresponding activation energies of Cr-vacancy (Cr-V) clusters and Cr interstitials in α-Fe have been investigated using the dimer and the nudged elastic-band methods. Dimer searches are employed to find the possible transition states of these defects and the lowest-energy paths are used to determine the energy barriers for migration. A substitutional Cr atom can migrate to a nearest-neighbor vacancy through an energy barrier of 0.56 eV but this simple mechanism alone is unlikely to lead to the long-distance migration of Cr unless there is a supersaturated concentration of vacancies in the system. The Cr-vacancy clusters can lead to long-distance migration of a Cr atom that is accomplished by Fe and Cr atoms successively jumping to nearest-neighbor vacancy positions, defined as a self-vacancy-assisted migration mechanism, with the migration energies ranging from 0.64 to 0.89 eV. In addition, a mixed Cr-Fe dumbbell interstitial can easily migrate through Fe lattices, with the migration energy barrier of 0.17, which is lower than that of the Fe-Fe interstitial. The on-site rotation of the Cr-Fe interstitial and Cr atom hopping from one site to another are believed to comprise the dominant migration mechanism. The calculated binding energies of Cr-V clusters are strongly dependent on the size of clusters and the concentration of Cr atoms in clusters.

Formation of tungsten oxide nanowires by ion irradiation and vacuum annealing

Science.gov (United States)

Zheng, Xu-Dong; Ren, Feng; Wu, Heng-Yi; Qin, Wen-Jing; Jiang, Chang-Zhong

2018-04-01

Here we reported the fabrication of tungsten oxide (WO3-x ) nanowires by Ar+ ion irradiation of WO3 thin films followed by annealing in vacuum. The nanowire length increases with increasing irradiation fluence and with decreasing ion energy. We propose that the stress-driven diffusion of the irradiation-induced W interstitial atoms is responsible for the formation of the nanowires. Comparing to the pristine film, the fabricated nanowire film shows a 106-fold enhancement in electrical conductivity, resulting from the high-density irradiation-induced vacancies on the oxygen sublattice. The nanostructure exhibits largely enhanced surface-enhanced Raman scattering effect due to the oxygen vacancy. Thus, ion irradiation provides a powerful approach for fabricating and tailoring the surface nanostructures of semiconductors.

Simulation of vacancy migration energy in Cu under high strain

International Nuclear Information System (INIS)

Sato, K.; Yoshiie, T.; Satoh, Y.; Xu, Q.; Kiritani, M.

2003-01-01

The activation energy for the migration of vacancies in Cu under high strain was calculated by computer simulation using static methods. The migration energy of vacancies was 0.98 eV in the absence of deformation. It varied with the migration direction and stress direction because the distance between a vacancy and its neighboring atoms changes by deformation. For example, the migration energy for the shortest migration distance was reduced to 9.6 and 39.4% of its initial value by 10% compression and 20% elongation, respectively, while that for the longest migration distance was raised to 171.7 by 20% elongation. If many vacancies are created during high-speed deformation, the lowering of migration energy enables vacancies to escape to sinks such as surfaces, even during the shorter deformation period. The critical strain rate above which the strain rate dependence of vacancy accumulation ceases to exist increases with the lowering of vacancy migration energy

Hydrogen isotope in erbium oxide: Adsorption, penetration, diffusion, and vacancy trapping

International Nuclear Information System (INIS)

Mao, Wei; Chikada, Takumi; Suzuki, Akihiro; Terai, Takayuki; Matsuzaki, Hiroyuki

2015-01-01

Highlights: • H adsorption on cubic Er 2 O 3 surface results in electron transfer from H to the surface. • The H penetration energy of at least 1.6 eV is required for cubic Er 2 O 3 surface. • The dominated mechanisms of H diffusion in bulk Er 2 O 3 are elucidated. • H diffusion near or at vacancies in Er 2 O 3 is an exothermic reaction. - Abstract: In this study, we report results using first-principles density functional theory calculations for four critical aspects of the interaction: H adsorption on Er 2 O 3 surface, surface-to-subsurface penetration of H into Er 2 O 3 , bulk diffusion of H in Er 2 O 3 , and trapping of H at vacancies. We identify surface stable adsorption positions and find that H prefers to transfer electrons to the surfaces and form covalent bonds with the nearest neighboring four oxygen atoms. For low surface coverage of H as in our case (0.89 × 10 14 H/cm 2 ), a penetration energy of at least 1.60 eV is required for cubic Er 2 O 3 surfaces. Further, the H diffusion barrier between the planes defined by Er 2 O 3 units along the favorable <1 1 1> direction is found to be very small – 0.16 eV – whereas higher barriers of 0.41 eV and 1.64 eV are required for diffusion across the planes, somewhat higher than the diffusion energy barrier of 0.20 eV observed experimentally at 873 K. In addition, we predict that interstitial H is exothermically trapped when it approaches a vacancy with the vacancy defect behaving as an electron trap since the H-vacancy defect is found to be more stable than the intrinsic defect

Large acoustic solitons and double layers in plasmas with two positive ion species

International Nuclear Information System (INIS)

Verheest, Frank; Hellberg, Manfred A.; Saini, Nareshpal Singh; Kourakis, Ioannis

2011-01-01

Large nonlinear acoustic waves are discussed in a plasma made up of cold supersonic and adiabatic subsonic positive ions, in the presence of hot isothermal electrons, with the help of Sagdeev pseudopotential theory. In this model, no solitons are found at the acoustic speed, and no compositional parameter ranges exist where solutions of opposite polarities can coexist. All nonlinear modes are thus super-acoustic, but polarity changes are possible. The upper limits on admissible structure velocities come from different physical arguments, in a strict order when the fractional cool ion density is increased: infinite cold ion compression, warm ion sonic point, positive double layers, negative double layers, and finally, positive double layers again. However, not all ranges exist for all mass and temperature ratios. Whereas the cold and warm ion sonic point limitations are always present over a wide range of mass and temperature ratios, and thus positive polarity solutions can easily be obtained, double layers have a more restricted existence range, specially if polarity changes are sought.

Roles of grain boundary and oxygen vacancies in Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3} films for resistive switching device application

Energy Technology Data Exchange (ETDEWEB)

Yan, Xiaobing, E-mail: xiaobing-yan@126.com, E-mail: mseyanx@nus.edu.sg [Key Laboratory of Digital Medical Engineering of Hebei Province, College of Electron and Information Engineering, Hebei University, Baoding 071002 (China); Department of Materials Science and Engineering, National University of Singapore, Singapore, Singapore 117576 (Singapore); Li, Yucheng; Zhao, Jianhui; Li, Yan [Key Laboratory of Digital Medical Engineering of Hebei Province, College of Electron and Information Engineering, Hebei University, Baoding 071002 (China); Bai, Gang [College of Electronic Science and Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023 (China); Zhu, Siqi [Key Laboratory of Optoelectronic Information and Sensing Technologies of Guangdong Higher Education Institutes, Jinan University, Guangzhou 510632 (China)

2016-01-18

Oxygen vacancies are widely thought to be responsible for resistive switching (RS) effects based on polycrystalline oxides films. It is also well known that grain boundaries (GB) serve as reservoirs for accumulating oxygen vacancies. Here, Ar gas was introduced to enlarge the size of GB and increase the quantity of oxygen vacancies when the Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3} (BST) films were deposited by pulse laser deposition technique. The experimental results indicate that the RS properties of the device exhibits better in the Ar-introduced BST films than in the O{sub 2}-grown BST films. High resolution transmission electron microscopy images show that an amorphous region GB with large size appears between two lattice planes corresponding to oxygen vacancies defects in the Ar-introduced BST. Fourier-transform infrared reflectivity spectroscopy results also reveal highly accumulated oxygen vacancies in the Ar-introduced BST films. And we propose that the conduction transport of the cell was dominantly contributed from not ions migration of oxygen vacancies but the electrons in our case according to the value of activation energies of two kinds of films.

Ferromagnetism and half metallicity induced by oxygen vacancies in the double perovskite BaSrNiWO{sub 6}: DFT study

Energy Technology Data Exchange (ETDEWEB)

Aharbil, Y. [Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M' Sik, Casablanca (Morocco); Labrim, H. [Unité Science de la Matière/DERS/Centre National de l’Energie, des Sciences et des Techniques Nucléaires (CNESTEN), Rabat (Morocco); Benmokhtar, S.; Haddouch, M. Ait [Laboratoire de Chimie Physique des Matériaux LCPM, Faculté des Sciences Ben M' Sik, Casablanca (Morocco); Bahmad, L., E-mail: bahmad@fsr.ac.ma [Mohammed V University in Rabat, Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E. URAC-12, B.P. 1014, Rabat (Morocco); Belhaj, A. [LIRST, Département de Physique, Faculté Poly-disciplinaire, Université Sultan Moulay Slimane, Béni Mellal (Morocco); Ez-Zahraouy, H.; Benyoussef, A. [Mohammed V University in Rabat, Laboratoire de Magnétisme et Physique des Hautes Energies L.M.P.H.E. URAC-12, B.P. 1014, Rabat (Morocco)

2016-11-01

Using the spin polarized density functional theory (DFT) and exploring the Plane-Wave Self-Consistent Field (PWscf) code implemented in Quantum-ESPRESSO package, we investigate the effect of the Oxygen vacancies (V{sub O}) and the Oxygen interstitial (O{sub i}) on the double perovskite BaSrNiWO{sub 6}. This deals with the magnetic ordering and the electronic structure in such a pure sample exhibiting the insulating anti-ferromagnetic (AFM) state. This study shows that the presence of oxygen deficient defects converts the insulating to half metal with ferromagnetic or anti-ferromagnetic states. The magnetic ordering in BaSrNiWO{sub 6−δ} depends on the position of the Oxygen vacancy in the unit cell. However, it has been shown that the Oxygen interstitial preserves the anti-ferromagnetic propriety. We have computed the formation energies of different positions of the Oxygen vacancy (V{sub O}) and the Oxygen interstitial (O{sub i}) in the BaSrNiWO{sub 6} compound. We showed that the formation of V{sub O} is easier and vice versa for the O{sub i} formation. The obtained results reveal(V{sub O}) and the Oxygen interstitial (O{sub i}) that the anti-ferromagnetic can be converted to ferromagnetic in the double perovskite BaSrNiWO{sub 6} induced by Oxygen vacancies V{sub O}. - Highlights: • We have studied the ferromagnetism and Half Metallicity in Double Perovskite BaSrNiWO{sub 6}. • We have applied the Ab-inito calculations using the DFT approach. • We showed the effects induced by Oxygen Vacancies and Oxygen interstitial. • We found that the magnetic ordering in BaSrNiWO{sub 6−δ} depends on the position of the Oxygen vacancy in the unit cell.

On the stability and mobility of di-vacancies in tungsten

Science.gov (United States)

Heinola, K.; Djurabekova, F.; Ahlgren, T.

2018-02-01

Properties of small vacancy clusters in tungsten were studied with first-principles calculations. The binding and formation energies of the vacancy clusters increase with the cluster size. Dynamic characteristics of a di-vacancy were specified between room temperature and 700 K with lattice kinetic Monte Carlo calculations, which were parametrised with the present first-principles results for the dissociation barriers. An Arrhenius fit for the di-vacancy diffusion yielded \

Double K-vacancy production by x-ray photoionization

International Nuclear Information System (INIS)

Southworth, S. H.; Dunford, R. W.; Kanter, E. P.; Krassig, B.; Young, L.; Armen, G. B.; Levin, J. C.; Chen, M. H.; Ederer, D. L.

2002-01-01

We have studied double K-shell photoionization of Ne and Mo (Z = 10 and 42) at the Advanced Photon Source. Double K-vacancy production in Ne was observed by recording the KK-KLL Auger hypersatellite spectrum. Comparison is made with calculations using the multiconfiguration Dirac-Fock method. For Mo, double K-vacancy production was observed by recording the Kα, β fluorescence hypersatellite and satellite x rays in coincidence. From the intensities of the Auger or x-ray hypersatellites relative to diagram lines, the probabilities for double K-vacancy production relative to single K-vacancies were determined. These results, along with reported measurements on other atoms, are compared with Z-scaling calculations of the high-energy limits of the double-to-single K-shell photoionization ratio

Recruitment of U.S. citizens for vacancies in IAEA Safeguards

International Nuclear Information System (INIS)

Pepper, S.E.; Decaro, D.; Williams, G.; Carelli, J.; Assur, M.

1999-01-01

The International Atomic Energy Agency (IAEA) relies on its member states to assist with recruiting qualified individuals for positions within the IAEA's secretariat. It is important that persons within and outside the US nuclear and safeguards industries become aware of career opportunities available at the IAEA, and informed about important vacancies. The IAEA has established an impressive web page to advertise opportunities for employment. However, additional effort is necessary to ensure that there is sufficient awareness in the US of these opportunities, and assistance for persons interested in taking positions at the IAEA. In 1998, the Subgroup on Safeguards Technical Support (SSTS) approved a special task under the US Support Program to IAEA Safeguards (USSP) for improving US efforts to identify qualified candidates for vacancies in IAEA's Department of Safeguards. The International Safeguards Project Office (ISPO) developed a plan that includes increased advertising, development of a web page to support US recruitment efforts, feedback from the US Mission in Vienna, and interaction with other recruitment services provided by US professional organizations. The main purpose of this effort is to educate US citizens about opportunities at the IAEA so that qualified candidates can be identified for the IAEA's consideration

The electronic structure and bonding of a H-H pair in the vicinity of a BCC Fe bulk vacancy

Energy Technology Data Exchange (ETDEWEB)

Juan, A.; Pistonesi, C.; Brizuela, G. [Universidad Nacional del Sur, Bahia Blanca (Argentina). Departamento de Fisica; Garcia, A.J. [Universidad Nacional del Sur, Bahia Blanca (Argentina). Departamento de Ciencias de la Computacion

2003-09-01

The H-Fe interaction near a bcc Fe vacancy is analysed using a semi-empirical theoretical method. Calculations were performed using a Fe{sub 86} cluster with a vacancy. Hydrogen atoms are positioned in their local energy minima configurations. Changes in the electronic structure of Fe atoms near a vacancy were analysed for the system without H, with one H and with two H atoms. Fe atoms surrounding the vacancy weaken their bond when hydrogen is present. This is due to the formation of H-Fe bonds. Hydrogen influences only its nearest-neighbour Fe atoms. The H-H interaction was also analysed. For H-H distance of 0.82 Angstrom an H-H association is formed, while H-Fe interaction and Fe-Fe weakening is markedly reduced, when compared with other H-H interactions. (author)

Magnetized retarding field energy analyzer measuring the particle flux and ion energy distribution of both positive and negative ions

International Nuclear Information System (INIS)

Rafalskyi, Dmytro; Aanesland, Ane; Dudin, Stanislav

2015-01-01

This paper presents the development of a magnetized retarding field energy analyzer (MRFEA) used for positive and negative ion analysis. The two-stage analyzer combines a magnetic electron barrier and an electrostatic ion energy barrier allowing both positive and negative ions to be analyzed without the influence of electrons (co-extracted or created downstream). An optimal design of the MRFEA for ion-ion beams has been achieved by a comparative study of three different MRFEA configurations, and from this, scaling laws of an optimal magnetic field strength and topology have been deduced. The optimal design consists of a uniform magnetic field barrier created in a rectangular channel and an electrostatic barrier consisting of a single grid and a collector placed behind the magnetic field. The magnetic barrier alone provides an electron suppression ratio inside the analyzer of up to 6000, while keeping the ion energy resolution below 5 eV. The effective ion transparency combining the magnetic and electrostatic sections of the MRFEA is measured as a function of the ion energy. It is found that the ion transparency of the magnetic barrier increases almost linearly with increasing ion energy in the low-energy range (below 200 eV) and saturates at high ion energies. The ion transparency of the electrostatic section is almost constant and close to the optical transparency of the entrance grid. We show here that the MRFEA can provide both accurate ion flux and ion energy distribution measurements in various experimental setups with ion beams or plasmas run at low pressure and with ion energies above 10 eV

Oxygen vacancy-induced room-temperature ferromagnetism in D—D neutron irradiated single-crystal TiO2 (001) rutile

Science.gov (United States)

Xu, Nan-Nan; Li, Gong-Ping; Pan, Xiao-Dong; Wang, Yun-Bo; Chen, Jing-Sheng; Bao, Liang-Man

2014-10-01

Remarkable room temperature ferromagnetism in pure single-crystal rutile TiO2 (001) samples irradiated by D—D neutron has been investigated. By combining X-ray diffraction and positron annihilation lifetime, the contracted lattice has been clearly identified in irradiated TiO2, where Ti4+ ions can be easily reduced to the state of Ti3+. As there were no magnetic impurities that could contaminate the samples during the whole procedure, some Ti3+ ions reside on interstitial or substituted sites accompanied by oxygen vacancies should be responsible for the ferromagnetism.

The positive-ion injector of ATLAS: design and operating experience

Energy Technology Data Exchange (ETDEWEB)

Bollinger, L M [Physics Div., Argonne National Lab., IL (United States); Pardo, R C [Physics Div., Argonne National Lab., IL (United States); Shepard, K W [Physics Div., Argonne National Lab., IL (United States); Billquist, P J [Physics Div., Argonne National Lab., IL (United States); Bogaty, J M [Physics Div., Argonne National Lab., IL (United States); Clifft, B E [Physics Div., Argonne National Lab., IL (United States); Harkewicz, R [Physics Div., Argonne National Lab., IL (United States); Munson, F H [Physics Div., Argonne National Lab., IL (United States); Nolen, J A [Physics Div., Argonne National Lab., IL (United States); Zinkann, G P [Physics Div., Argonne National Lab., IL (United States)

1993-06-01

The recently completed positive-ion injector for the heavy-ion accelerator ATLAS is a replacement for the tandem injector of the present tandem-linac system. Unlike the tandem, the new injector provides ions from the full range of the periodic table. The concept for the new injector, which consists of an ECR ion source on a voltage platform coupled to a very-low-velocity superconducting linac, introduces technical problems and uncertainties that are well beyond those encountered previously for superconducting linacs. The solution to these problems and their relationship to performance are outlined, and experience in the operation of ATLAS with its new injector is discussed. (orig.)

The positive-ion injector of ATLAS: Design and operating experience

International Nuclear Information System (INIS)

Bollinger, L.M.; Pardo, R.C.; Shepard, K.W.; Billquist, P.J.; Bogaty, J.M.; Clifft, B.E.; Harkewicz, R.; Munson, F.H.; Nolen, J.A.; Zinkann, G.P.

1992-01-01

The recently completed Positive-Ion Injector for the heavy-ion accelerator ATLAS is a replacement for the tandem injector of the present tandem-linac system. Unlike the tandem, the new injector provides ions from the full range of the periodic table. The concept for the new injector, which consists of an ECR ion source on a voltage platform coupled to a very-low-velocity superconducting linac, introduces technical problems and uncertainties that are well beyond those encountered previously for superconducting linacs. The solution to these problems and their relationship to performance are outlined, and experience in the operation of ATLAS with its new injector is discussed

Vacancy defects in epitaxial La0.7Sr0.3MnO3 thin films probed by a slow positron beam

International Nuclear Information System (INIS)

Jin, S W; Zhou, X Y; Wu, W B; Zhu, C F; Weng, H M; Wang, H Y; Zhang, X F; Ye, B J; Han, R D

2004-01-01

Vacancy defects in epitaxial La 0.7 Sr 0.3 MnO 3 (LSMO) thin films on LaAlO 3 substrates were detected using a variable energy positron beam. The line-shape S parameter of the epitaxial thin films deposited at different oxygen pressures was measured as a function of the implanting positron energy E. Our results show that the S parameter of the films changes non-monotonically with their deposition oxygen pressures. For the films deposited at lower oxygen pressures, the increase in S value in the films is attributed to the increase in oxygen vacancies and/or related defect-V O complexes, and for those deposited at higher oxygen pressures, the larger S parameter of the films is caused by the grain boundaries and/or metallic ion vacancies. The surface morphology of the films was also characterized to analyse the open volume defects in the LSMO films

Moessbauer effect and vacancy diffusion

International Nuclear Information System (INIS)

Gunther, L.

1976-01-01

A dynamical theory of vacancy diffusion which was motivated by the need to explain recent experimental results for the Moessbauer spectra of Fe in Cu, Fe in Au and Fe in Al is presented. Diffusion in these systems is dominated by the vacancy mechanism, which involves strong correlations between successive jumps. The theory developed by Singwi and Sjoelander for the Moessbauer spectrum of a diffusing nucleus is therefore not applicable. The inverse of the normalized Moessbauer spectrum evaluated at zero frequency is introduced as a useful means of comparing experimental with theoretical spectral widths

Surface oxygen vacancy and oxygen permeation flux limits of perovskite ion transport membranes

KAUST Repository

Hunt, Anton

2015-09-01

© 2015 Elsevier B.V. The mechanisms and quantitative models for how oxygen is separated from air using ion transport membranes (ITMs) are not well understood, largely due to the experimental complexity for determining surface exchange reactions at extreme temperatures (>800°C). This is especially true when fuels are present at the permeate surface. For both inert and reactive (fuels) operations, solid-state oxygen surface vacancies (δ) are ultimately responsible for driving the oxygen flux, JO2. In the inert case, the value of δ at either surface is a function of the local PO2 and temperature, whilst the magnitude of δ dictates both the JO2 and the inherent stability of the material. In this study values of δ are presented based on experimental measurements under inert (CO2) sweep: using a permeation flux model and local PO2 measurements, collected by means of a local gas-sampling probe in our large-scale reactor, we can determine δ directly. The ITM assessed was La0.9Ca0.1FeO3-δ (LCF); the relative resistances to JO2 were quantified using the pre-defined permeation flux model and local PO2 values. Across a temperature range from 825°C to 1056°C, δ was found to vary from 0.007 to 0.029 (<1%), safely within material stability limits, whilst the permeate surface exchange resistance dominates. An inert JO2 limit was identified owing to a maximum sweep surface δ, δmaxinert. The physical presence of δmaxinert is attributed to a rate limiting step shift from desorption to associative electron transfer steps on the sweep surface as PO2 is reduced. Permeate surface exchange limitations under non-reactive conditions suggest that reactive (fuel) operation is necessary to accelerate surface chemistry for future work, to reduce flux resistance and push δpast δmaxinert in a stable manner.

Handbook of theoretical atomic physics data for photon absorption, electron scattering, and vacancies decay

CERN Document Server

Amusia, Miron Ya; Yarzhemsky, Victor

2012-01-01

The aim of this book is to present highly accurate and extensive theoretical Atomic data and to give a survey of selected calculational methods for atomic physics, used to obtain these data. The book presents the results of calculations of cross sections and probabilities of a broad variety of atomic processes with participation of photons and electrons, namely on photoabsorption, electron scattering and accompanying effects. Included are data for photoabsorption and electron scattering cross-sections and probabilities of vacancy decay formed for a large number of atoms and ions. Attention is also given to photoionization and vacancy decay in endohedrals and to positron-atom scattering. The book is richly illustrated. The methods used are one-electron Hartree-Fock and the technique of Feynman diagrams that permits to include many-electron correlations. This is done in the frames of the Random Phase approximation with exchange and the many-body perturbation theory. Newly obtained and previously collected atomi...

Local charge exchange of He{sup +} ions at Aluminum surfaces

Energy Technology Data Exchange (ETDEWEB)

Riccardi, P., E-mail: pierfrancesco.riccardi@fis.unical.it [Dipartimento di Fisica, Università della Calabria and INFN – Gruppo collegato di Cosenza, Via P. Bucci cubo 33C, Arcavacata di Rende, Cosenza (Italy); Sindona, A. [Dipartimento di Fisica, Università della Calabria and INFN – Gruppo collegato di Cosenza, Via P. Bucci cubo 33C, Arcavacata di Rende, Cosenza (Italy); Dukes, C.A. [Laboratory for Astrophysics and Surface Physics, Materials Science and Engineering University of Virginia, Charlottesville, VA 22904 (United States)

2017-04-04

We report on experiments designed to observe the correlation between the autoionization of doubly excited helium atoms and the Auger decay of 2p vacancies in Al. The autoionizing states are formed when incident He{sup +*} and He{sup ++} are neutralized by resonant electron capture at the surface. 2p excitation in Al occurs in dielectronic charge transfer during the close encounter of an excited helium ion and an Al atom. These results clarify the mechanism for Al-2p excitation in the case of singly charged ground state He{sup +}(1s) ion impact, where the dielectronic transition occurs after promotion of the 1s electron of incoming ions. - Highlights: • We observe the correlation between autoionization of doubly excited helium atoms and the Auger decay of 2p vacancies in Al. • 2p excitation in Al occurs in dielectronic charge transfer during the close encounter of an excited helium ion and an Al atom. • These results clarify the mechanism for Al-2p excitation in the case of singly charged ground state He{sup +}(1s) ion impact.

Angle-resolved ion TOF spectrometer with a position sensitive detector

Energy Technology Data Exchange (ETDEWEB)

Saito, Norio [Electrotechnical Lab., Tsukuba, Ibaraki (Japan); Heiser, F; Wieliczec, K; Becker, U

1996-07-01

A angle-resolved ion time-of-flight mass spectrometer with a position sensitive anode has been investigated. Performance of this spectrometer has been demonstrated by measuring an angular distribution of a fragment ion pair, C{sup +} + O{sup +}, from CO at the photon energy of 287.4 eV. The obtained angular distribution is very close to the theoretically expected one. (author)

Positron annihilation spectroscopy of vacancy aggregates in neutron-irradiated MgO crystals

International Nuclear Information System (INIS)

Pareja, R.; De La Cruz, R.M.; Gonzalez, R.; Chen, Y.; Department of Energy, Washington, DC

1992-01-01

Positron annihilation measurements in neutron-irradiated MgO crystals show that the positron lifetime is shorter than in as-grown crystals, suggesting that most of the defects produced by neutron irradiations are positively charged. The concentration of the neutral anion vacancy (possibly also the neutral anion divacancy) is estimated to be no more than ∼ 10 16 cm -3 for samples irradiated to a dose of 10 17 to 10 19 n cm -2 . Annealing experiments on the neutron-irradiated crystals show a significant increase in the positron lifetime after anneals at 900 K. The increase is attributed to positron trapping by anion-vacancy aggregates. A lifetime of (284±15)ps is tentatively assigned to positrons trapped in these aggregates. (Author)

VACANCIES AND THE RECRUITMENT OF NEW EMPLOYEES

NARCIS (Netherlands)

VANOURS, J; RIDDER, G

Little is known about the search strategy that employers use in their efforts to fill job vacancies. In this article, we analyze unique micro data to study this search strategy. We conclude that almost all vacancies are filled from a pool of applicants that is formed shortly after the posting of the

Strain Relaxation and Vacancy Creation in Thin Platinum Films

International Nuclear Information System (INIS)

Gruber, W.; Chakravarty, S.; Schmidt, H.; Baehtz, C.; Leitenberger, W.; Bruns, M.; Kobler, A.; Kuebel, C.

2011-01-01

Synchrotron based combined in situ x-ray diffractometry and reflectometry is used to investigate the role of vacancies for the relaxation of residual stress in thin metallic Pt films. From the experimentally determined relative changes of the lattice parameter a and of the film thickness L the modification of vacancy concentration and residual strain was derived as a function of annealing time at 130 deg. C. The results indicate that relaxation of strain resulting from compressive stress is accompanied by the creation of vacancies at the free film surface. This proves experimentally the postulated dominant role of vacancies for stress relaxation in thin metal films close to room temperature.

Dissociative diffusion mechanism in vacancy-rich materials according to mass action kinetics

Directory of Open Access Journals (Sweden)

N. J. Biderman

2016-05-01

Full Text Available Two sets of diffusion-reaction numerical simulations using a finite difference method (FDM were conducted to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,GaSe2 (CIGS and Cu2ZnSn(S, Se4 (CZTSSe or CZTS via the dissociative diffusion mechanism where the interstitial diffuser ultimately reacts with a vacancy to produce a substitutional. The first set of simulations extends the standard interstitial-limited dissociative diffusion theory to vacancy-rich material conditions where vacancies are annihilated in large amounts, introducing non-equilibrium vacancy concentration profiles. The second simulation set explores the vacancy-limited dissociative diffusion where impurity incorporation increases the equilibrium vacancy concentration. In addition to diffusion profiles of varying concentrations and shapes that were obtained in all simulations, some of the profiles can be fitted with the constant- and limited-source solutions of Fick’s second law despite the non-equilibrium condition induced by the interstitial-vacancy reaction. The first set of simulations reveals that the dissociative diffusion coefficient in vacancy-rich materials is inversely proportional to the initial vacancy concentration. In the second set of numerical simulations, impurity-induced changes in the vacancy concentration lead to distinctive diffusion profile shapes. The simulation results are also compared with published data of impurity diffusion in CIGS. According to the characteristic properties of diffusion profiles from the two set of simulations, experimental detection of the dissociative diffusion mechanism in vacancy-rich materials may be possible.

STM studies of an atomic-scale gate electrode formed by a single charged vacancy in GaAs

Science.gov (United States)

Lee, Donghun; Daughton, David; Gupta, Jay

2009-03-01

Electric-field control of spin-spin interactions at the atomic level is desirable for the realization of spintronics and spin-based quantum computation. Here we demonstrate the realization of an atomic-scale gate electrode formed by a single charged vacancy on the GaAs(110) surface[1]. We can position these vacancies with atomic precision using the tip of a home-built, low temperature STM. Tunneling spectroscopy of single Mn acceptors is used to quantify the electrostatic field as a function of distance from the vacancy. Single Mn acceptors are formed by substituting Mn adatoms for Ga atoms in the first layer of the p-GaAs(110) surface[2]. Depending on the distance, the in-gap resonance of single Mn acceptors can shift as much as 200meV. Our data indicate that the electrostatic field decays according to a screened Coulomb potential. The charge state of the vacancy can be switched to neutral, as evidenced by the Mn resonance returning to its unperturbed position. Reversible control of the local electric field as well as charged states of defects in semiconductors can open new insights such as realizing an atomic-scale gate control and studying spin-spin interactions in semiconductors. http://www.physics.ohio-state.edu/sim jgupta [1] D. Lee and J.A. Gupta (in preparation) [2] D. Kitchen et al., Nature 442, 436-439 (2006)

Oxygen Vacancies and Stacking Faults Introduced by Low-Temperature Reduction Improve the Electrochemical Properties of Li2MnO3 Nanobelts as Lithium-Ion Battery Cathodes.

Science.gov (United States)

Sun, Ya; Cong, Hengjiang; Zan, Ling; Zhang, Youxiang

2017-11-08

Among the Li-rich layered oxides Li 2 MnO 3 has significant theoretical capacity as a cathode material for Li-ion batteries. Pristine Li 2 MnO 3 generally has to be electrochemically activated in the first charge-discharge cycle which causes very low Coulombic efficiency and thus deteriorates its electrochemical properties. In this work, we show that low-temperature reduction can produce a large amount of structural defects such as oxygen vacancies, stacking faults, and orthorhombic LiMnO 2 in Li 2 MnO 3 . The Rietveld refinement analysis shows that, after a reduction reaction with stearic acid at 340 °C for 8 h, pristine Li 2 MnO 3 changes into a Li 2 MnO 3 -LiMnO 2 (0.71/0.29) composite, and the monoclinic Li 2 MnO 3 changes from Li 2.04 Mn 0.96 O 3 in the pristine Li 2 MnO 3 (P-Li 2 MnO 3 ) to Li 2.1 Mn 0.9 O 2.79 in the reduced Li 2 MnO 3 (R-Li 2 MnO 3 ), indicating the production of a large amount of oxygen vacancies in the R-Li 2 MnO 3 . High-resolution transmission electron microscope images show that a high density of stacking faults is also introduced by the low-temperature reduction. When measured as a cathode material for Li-ion batteries, R-Li 2 MnO 3 shows much better electrochemical properties than P-Li 2 MnO 3 . For example, when charged-discharged galvanostatically at 20 mA·g -1 in a voltage window of 2.0-4.8 V, R-Li 2 MnO 3 has Coulombic efficiency of 77.1% in the first charge-discharge cycle, with discharge capacities of 213.8 and 200.5 mA·h·g -1 in the 20th and 30th cycles, respectively. In contrast, under the same charge-discharge conditions, P-Li 2 MnO 3 has Coulombic efficiency of 33.6% in the first charge-discharge cycle, with small discharge capacities of 80.5 and 69.8 mA·h·g -1 in the 20th and 30th cycles, respectively. These materials characterizations, and electrochemical measurements show that low-temperature reduction is one of the effective ways to enhance the performances of Li 2 MnO 3 as a cathode material for Li-ion batteries.

Unraveling the oxygen vacancy structures at the reduced Ce O2(111 ) surface

Science.gov (United States)

Han, Zhong-Kang; Yang, Yi-Zhou; Zhu, Beien; Ganduglia-Pirovano, M. Verónica; Gao, Yi

2018-03-01

Oxygen vacancies at ceria (Ce O2 ) surfaces play an essential role in catalytic applications. However, during the past decade, the near-surface vacancy structures at Ce O2(111 ) have been questioned due to the contradictory results from experiments and theoretical simulations. Whether surface vacancies agglomerate, and which is the most stable vacancy structure for varying vacancy concentration and temperature, are being heatedly debated. By combining density functional theory calculations and Monte Carlo simulations, we proposed a unified model to explain all conflicting experimental observations and theoretical results. We find a novel trimeric vacancy structure which is more stable than any other one previously reported, which perfectly reproduces the characteristics of the double linear surface oxygen vacancy clusters observed by STM. Monte Carlo simulations show that at low temperature and low vacancy concentrations, vacancies prefer subsurface sites with a local (2 × 2) ordering, whereas mostly linear surface vacancy clusters do form with increased temperature and degree of reduction. These results well explain the disputes about the stable vacancy structure and surface vacancy clustering at Ce O2(111 ) , and provide a foundation for the understanding of the redox and catalytic chemistry of metal oxides.

Quantum tunneling recombination in a system of randomly distributed trapped electrons and positive ions.

Science.gov (United States)

Pagonis, Vasilis; Kulp, Christopher; Chaney, Charity-Grace; Tachiya, M

2017-09-13

During the past 10 years, quantum tunneling has been established as one of the dominant mechanisms for recombination in random distributions of electrons and positive ions, and in many dosimetric materials. Specifically quantum tunneling has been shown to be closely associated with two important effects in luminescence materials, namely long term afterglow luminescence and anomalous fading. Two of the common assumptions of quantum tunneling models based on random distributions of electrons and positive ions are: (a) An electron tunnels from a donor to the nearest acceptor, and (b) the concentration of electrons is much lower than that of positive ions at all times during the tunneling process. This paper presents theoretical studies for arbitrary relative concentrations of electrons and positive ions in the solid. Two new differential equations are derived which describe the loss of charge in the solid by tunneling, and they are solved analytically. The analytical solution compares well with the results of Monte Carlo simulations carried out in a random distribution of electrons and positive ions. Possible experimental implications of the model are discussed for tunneling phenomena in long term afterglow signals, and also for anomalous fading studies in feldspars and apatite samples.

Study of a new source for positive and negative ions. Final report

International Nuclear Information System (INIS)

Freedman, A.; Davidovits, P.

1985-05-01

This study has focused on the feasibility of a novel ion source based on the technique of photodissociation, which could provide both positive and negative ions at considerably higher intensities (potentially 10 15 cm -3 ) than are currently available. Ions are produced by irradiating a sample of a gaseous thallium halide salt with an argon fluoride excimer laser operating at 193 nm. At this wavelength, both thallium bromide and iodide will produce atomic ion pairs in a single photon process and molecular positive ions and an electron in a two-photon induced process. The potential traits of such an excimer-laser pumped thallium salt ion source include the following: high intensity and pulse rate, good spatial and temporal resolution, low temperature, good focusing properties, and production of heavy ions. This report describes a Phase I effort investigating the efficacy of this approach. A review of the relevant photophysics pertaining to laser excitation of thallium halide salts is presented, followed by a description of both experimental and theoretical efforts involving thallium bromide in particular. The last section will summarize the basic conclusions derived from these studies, as well as discuss potential advantages of an ion source derived from photolyzing thallium halide salts

Vacancies in transition metals

International Nuclear Information System (INIS)

Allan, G.; Lannoo, M.

1976-01-01

A calculation of the formation energy and volume for a vacancy in transition metals is described. A tight-binding scheme is used for the d band and a Born-Mayer type potential to account for the repulsive part of the energy at small distances. The results show that the relaxation energy is small in all cases, less than 0.1 eV. This seems to be coherent with the good agreement obtained for the theoretical and experimental values of the formation energy Esub(F)sup(V) of the vacancy, without including relaxation. The center of the transitional series is found to give a contraction (Formation volume of order -0.4 at.vol.) whereas the edges are found to produce dilations. (author)

Creation of nitrogen-vacancy centres in diamond with high resolution

Energy Technology Data Exchange (ETDEWEB)

Pezzagna, Sebastien; Meijer, Jan [Rubion, Ruhr-Universitaet Bochum (Germany); Wildanger, Dominik; Hell, Stefan W. [Department of NanoBiophotonics, Max Planck Institute for Biophysical Chemistry, Goettingen (Germany); Mazarov, Paul; Wieck, Andreas D. [Lehrstuhl fuer Angewandte Festkoerperphysik, Ruhr-Universitaet Bochum (Germany); Naydenov, Boris; Jelezko, Fedor; Wrachtrup, Joerg [3. Institute of Physics, University of Stuttgart (Germany)

2010-07-01

Nowadays, diamond and the nitrogen-vacancy (NV) colour centres constitute the best solid-state system in view of quantum-computing applications. It has also been shown recently that single NV centres could be used as nanoscale magnetic sensors. Such applications require the creation of single NV centres with very high resolution and with a high efficiency. The nano-implanter at the university of Bochum provides low energy nitrogen ions which can be implanted through a hole pierced in the tip of an atomic force microscope. Ultrapure diamond samples have been implanted with spot sizes of 50nm and less. Stimulated Emission Depletion (STED) microscopy has been used to characterise and resolve the implanted spots.

Hydrogen isotope in erbium oxide: Adsorption, penetration, diffusion, and vacancy trapping

Energy Technology Data Exchange (ETDEWEB)

Mao, Wei, E-mail: mao@nuclear.jp [Department of Nuclear Engineering and Management, School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan); The University Museum, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-0032 (Japan); Chikada, Takumi [Department of Chemistry, Graduate School of Science, Shizuoka University, 836 Ohya, Suruga-ku, Shizuoka 422-8529 (Japan); Suzuki, Akihiro [Nuclear Professional School, School of Engineering, The University of Tokyo, 2-22, Shirakata-shirane, Tokai, Naka 319-1188, Ibaraki (Japan); Terai, Takayuki [Department of Nuclear Engineering and Management, School of Engineering, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-8656 (Japan); Matsuzaki, Hiroyuki [The University Museum, The University of Tokyo, 2-11-16 Yayoi, Bunkyo-ku, Tokyo 113-0032 (Japan)

2015-03-15

Highlights: • H adsorption on cubic Er{sub 2}O{sub 3} surface results in electron transfer from H to the surface. • The H penetration energy of at least 1.6 eV is required for cubic Er{sub 2}O{sub 3} surface. • The dominated mechanisms of H diffusion in bulk Er{sub 2}O{sub 3} are elucidated. • H diffusion near or at vacancies in Er{sub 2}O{sub 3} is an exothermic reaction. - Abstract: In this study, we report results using first-principles density functional theory calculations for four critical aspects of the interaction: H adsorption on Er{sub 2}O{sub 3} surface, surface-to-subsurface penetration of H into Er{sub 2}O{sub 3}, bulk diffusion of H in Er{sub 2}O{sub 3}, and trapping of H at vacancies. We identify surface stable adsorption positions and find that H prefers to transfer electrons to the surfaces and form covalent bonds with the nearest neighboring four oxygen atoms. For low surface coverage of H as in our case (0.89 × 10{sup 14} H/cm{sup 2}), a penetration energy of at least 1.60 eV is required for cubic Er{sub 2}O{sub 3} surfaces. Further, the H diffusion barrier between the planes defined by Er{sub 2}O{sub 3} units along the favorable <1 1 1> direction is found to be very small – 0.16 eV – whereas higher barriers of 0.41 eV and 1.64 eV are required for diffusion across the planes, somewhat higher than the diffusion energy barrier of 0.20 eV observed experimentally at 873 K. In addition, we predict that interstitial H is exothermically trapped when it approaches a vacancy with the vacancy defect behaving as an electron trap since the H-vacancy defect is found to be more stable than the intrinsic defect.

Study of point defect clustering in electron and ion irradiated zirconium alloys

International Nuclear Information System (INIS)

Hellio, C.; Boulanger, L.

1986-09-01

Dislocation loops created by 500 keV Zr + ions and 1 MeV electrons in zirconium have a/3 type Burgers vectors, and in ion irradiated samples, loops lie preferentially on planes close to (1010). From in-situ observations of loop growth under 1 MeV electron irradiation in zirconium and dilute Zr (Nb,O) alloys, a strong increase of the vacancy migration energy with oxygen concentration was observed, from 0.72 eV for pure zirconium to 1.7 eV for Zr and Zr-1% Nb doped with 1800 ppm weight oxygen, indicating large trapping of vacancies by O single interstitials or clusters

The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2

KAUST Repository

Grau-Crespo, Ricardo

2011-08-03

Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V 4 + species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic order cannot be reached via low-concentration doping in the non-defective oxide. Oxygen vacancies can introduce additional magnetic centres, and we show here that one of the effects of vanadium doping is to reduce the formation energies of these defects. In the presence of both V dopants and O vacancies all the spins tend to align with the same orientation. We conclude that V doping favours the ferromagnetic behaviour of TiO2 not only by introducing spins associated with the dopant centres but also by increasing the concentration of oxygen vacancies with respect to the pure oxide. © 2001 IOP Publishing Ltd.

The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2

KAUST Repository

Grau-Crespo, Ricardo; Schwingenschlö gl, Udo

2011-01-01

Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V 4 + species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic order cannot be reached via low-concentration doping in the non-defective oxide. Oxygen vacancies can introduce additional magnetic centres, and we show here that one of the effects of vanadium doping is to reduce the formation energies of these defects. In the presence of both V dopants and O vacancies all the spins tend to align with the same orientation. We conclude that V doping favours the ferromagnetic behaviour of TiO2 not only by introducing spins associated with the dopant centres but also by increasing the concentration of oxygen vacancies with respect to the pure oxide. © 2001 IOP Publishing Ltd.

Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3

International Nuclear Information System (INIS)

Schie, Marcel; Marchewka, Astrid; Waser, Rainer; Müller, Thomas; De Souza, Roger A

2012-01-01

A classical force-field model with partial ionic charges was applied to study the behaviour of oxygen vacancies in the perovskite oxide strontium titanate (SrTiO 3 ). The dynamical behaviour of these point defects was investigated as a function of temperature and defect concentration by means of molecular dynamics (MD) simulations. The interaction between oxygen vacancies and an extended defect, here a Σ3(111) grain boundary, was also examined by means of MD simulations. Analysis of the vacancy distribution revealed considerable accumulation of vacancies in the envelope of the grain boundary. The possible clustering of oxygen vacancies in bulk SrTiO 3 was studied by means of static lattice calculations within the Mott-Littleton approach. All binary vacancy-vacancy configurations were found to be energetically unfavourable.

Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3.

Science.gov (United States)

Schie, Marcel; Marchewka, Astrid; Müller, Thomas; De Souza, Roger A; Waser, Rainer

2012-12-05

A classical force-field model with partial ionic charges was applied to study the behaviour of oxygen vacancies in the perovskite oxide strontium titanate (SrTiO(3)). The dynamical behaviour of these point defects was investigated as a function of temperature and defect concentration by means of molecular dynamics (MD) simulations. The interaction between oxygen vacancies and an extended defect, here a Σ3(111) grain boundary, was also examined by means of MD simulations. Analysis of the vacancy distribution revealed considerable accumulation of vacancies in the envelope of the grain boundary. The possible clustering of oxygen vacancies in bulk SrTiO(3) was studied by means of static lattice calculations within the Mott-Littleton approach. All binary vacancy-vacancy configurations were found to be energetically unfavourable.

Mixed oxygen ion/electron-conducting ceramics for oxygen separation

Energy Technology Data Exchange (ETDEWEB)

Stevenson, J.W.; Armstrong, T.R.; Armstrong, B.L. [Pacific Northwest National Lab., Richland, WA (United States)

1996-08-01

Mixed oxygen ion and electron-conducting ceramics are unique materials that can passively separate high purity oxygen from air. Oxygen ions move through a fully dense ceramic in response to an oxygen concentration gradient, charge-compensated by an electron flux in the opposite direction. Compositions in the system La{sub 1{minus}x}M{sub x}Co{sub 1{minus}y{minus}z}Fe{sub y}N{sub z}O{sub 3{minus}{delta}}, perovskites where M=Sr, Ca, and Ba, and N=Mn, Ni, Cu, Ti, and Al, have been prepared and their electrical, oxygen permeation, oxygen vacancy equilibria, and catalytic properties evaluated. Tubular forms, disks, and asymmetric membrane structures, a thin dense layer on a porous support of the same composition, have been fabricated for testing purposes. In an oxygen partial gradient, the passive oxygen flux through fully dense structures was highly dependent on composition. An increase in oxygen permeation with increased temperature is attributed to both enhanced oxygen vacancy mobility and higher vacancy populations. Highly acceptor-doped compositions resulted in oxygen ion mobilities more than an order of magnitude higher than yttria-stabilized zirconia. The mixed conducting ceramics have been utilized in a membrane reactor configuration to upgrade methane to ethane and ethylene. Conditions were established to balance selectivity and throughput in a catalytic membrane reactor constructed from mixed conducting ceramics.

The modulation of oxygen vacancies by the combined current effect and temperature cycling in La0.7Sr0.3CoO3 film

Science.gov (United States)

Li, J.; Wang, J.; Kuang, H.; Zhao, Y. Y.; Qiao, K. M.; Liu, Y.; Hu, F. X.; Sun, J. R.; Shen, B. G.

2018-05-01

Modulating the oxygen defect concentration has been accepted as an effective method to obtain high catalytic activity in perovskite cobaltites. However, controllably modifying the oxygen vacancy is still a challenge in this type of materials, which strongly obstructs their application. Here, we report a successful oxygen vacancies modulation in the La0.7Sr0.3CoO3 (LSCO) film by using combined current effect and temperature cycling. The temperature dependent transport properties of the LSCO/LAO film were investigated. The results revealed that the resistance of the film keeps increasing under the repeated measurements. It was found that the accumulation of the oxygen vacancy by current effect transforms the Co4+ ion into Co3+ ion, which results in the enhancement of the resistance and thus the transport switching behavior. Moreover, the resistance in the cooling process was found to be much higher than that in previous cooling and heating processes, which indicates that the oxygen escapes more quickly in the high temperature region. On the other hand, our analysis indicates that the CoO6 distortion may contribute to the switching of transport behaviors in the low temperature region. Our work provides an effective and controllable way to modulate oxygen defect in the perovskite-type oxides.

Time-domain vibrational study on defects in ion-irradiated crystal

International Nuclear Information System (INIS)

Kitajima, M.

2003-01-01

We have studied the effects of point defects on coherent phonons in ion-implanted bismuth and graphite. Ultrafast dynamics of coherent phonons and photo-generated carriers in the femtosecond time-domain have been investigated by means of pump-probe reflectivity measurements. Point defects are introduced by irradiating graphite with 5 keV He + ions. For Bi the dephasing rate of the A 1g phonon increases linearly with increasing ion dose, which is explained by the additional dephasing process of the coherent phonon originated from scattering of phonons by the defects. For graphite, introduction of the defects enhances the carrier relaxation by opening a decay channel via vacancy-states, which competes efficiently with carrier-phonon scattering. The coherent acoustic phonon relaxation is also accelerated due to an additional scattering by defects. The linear fluence-dependence of the decay rate is understood as scattering of propagating acoustic phonon by single vacancies. (author)

Quantum transport in defective phosphorene nanoribbons: Effects of atomic vacancies

Science.gov (United States)

Li, L. L.; Peeters, F. M.

2018-02-01

Defects are almost inevitably present in realistic materials and defective materials are expected to exhibit very different properties than their nondefective (perfect) counterparts. Here, using a combination of the tight-binding approach and the scattering matrix formalism, we investigate the electronic transport properties of defective phosphorene nanoribbons (PNRs) containing atomic vacancies. We find that for both armchair PNRs (APNRs) and zigzag PNRs (ZPNRs), single vacancies can create quasilocalized states, which can affect their conductance. With increasing vacancy concentration, three different transport regimes are identified: ballistic, diffusive, and Anderson localized ones. In particular, ZPNRs that are known to be metallic due to the presence of edge states become semiconducting: edge conductance vanishes and transport gap appears due to Anderson localization. Moreover, we find that for a fixed vacancy concentration, both APNRs and ZPNRs of narrower width and/or longer length are more sensitive to vacancy disorder than their wider and/or shorter counterparts, and that for the same ribbon length and width, ZPNRs are more sensitive to vacancy disorder than APNRs.

A Facile Approach to Prepare Black TiO2 with Oxygen Vacancy for Enhancing Photocatalytic Activity

Science.gov (United States)

Chen, Shihao; Xiao, Yang; Hu, Zhengfa; Zhao, Hui; Xie, Wei

2018-01-01

Black TiO2 has triggered worldwide research interest due to its excellent photocatalytic properties. However, the understanding of its structure–property relationships and a more effective, facile and versatile method to produce it remain great challenges. We have developed a facile approach to synthesize black TiO2 nanoparticles with significantly improved light absorption in the visible and infrared regions. The experimental results show that oxygen vacancies are the major factors responsible for black coloration. More importantly, our black TiO2 nanoparticles have no Ti3+ ions. These oxygen vacancies could introduce localized states in the bandgap and act as trap centers, significantly decreasing the electron–hole recombination. The photocatalytic decomposition of both rhodamine B and methylene blue demonstrated that, under ultraviolet light irradiation, better photocatalytic performance is achieved with our black TiO2 nanoparticles than with commercial TiO2 nanoparticles. PMID:29659500

Using quasi-elastic neutron diffraction to study positive electrode for lithium and sodium-ion batteries

International Nuclear Information System (INIS)

Pramudita, James C.; Sharma, Neeraj

2015-01-01

Sodium-ion batteries has recently been proposed as the alternative for lithium-ion batteries to be the low cost energy storage system. However, challenges still remains for the development of sodium-ion batteries. Optimization of electrode materials and electrolyte capable of insertion/extraction of sodium-ion in a safe and economic way under high current density is needed in order to produce commercially viable sodium-ion batteries. While possible positive electrode material is more prevalent than negative electrode material, many of these material still need further understanding. Quasi-elastic Neutron Scatteringis a technique that utilize the inelastic Neutron Scatteringthat can be used to study solid-state diffusion in materials. This technique can be used to study the diffusion of sodium-ion under electric field through the electrolyte and positive electrode materials in order to further understand the mechanism of sodium insertion/extraction in a working battery. This technique can also be used to study available positive electrode material for lithium-ion batteries to further understand the mechanism of lithium-ion diffusion in current working lithiumion batteries.

Positive and negative ion mode comparison for the determination of DNA/peptide noncovalent binding sites through the formation of "three-body" noncovalent fragment ions.

Science.gov (United States)

Brahim, Bessem; Tabet, Jean-Claude; Alves, Sandra

2018-02-01

Gas-phase fragmentation of single strand DNA-peptide noncovalent complexes is investigated in positive and negative electrospray ionization modes.Collision-induced dissociation experiments, performed on the positively charged noncovalent complex precursor ions, have confirmed the trend previously observed in negative ion mode, i.e. a high stability of noncovalent complexes containing very basic peptidic residues (i.e. R > K) and acidic nucleotide units (i.e. Thy units), certainly incoming from the existence of salt bridge interactions. Independent of the ion polarity, stable noncovalent complex precursor ions were found to dissociate preferentially through covalent bond cleavages of the partners without disrupting noncovalent interactions. The resulting DNA fragment ions were found to be still noncovalently linked to the peptides. Additionally, the losses of an internal nucleic fragment producing "three-body" noncovalent fragment ions were also observed in both ion polarities, demonstrating the spectacular salt bridge interaction stability. The identical fragmentation patterns (regardless of the relative fragment ion abundances) observed in both polarities have shown a common location of salt bridge interaction certainly preserved from solution. Nonetheless, most abundant noncovalent fragment ions (and particularly three-body ones) are observed from positively charged noncovalent complexes. Therefore, we assume that, independent of the preexisting salt bridge interaction and zwitterion structures, multiple covalent bond cleavages from single-stranded DNA/peptide complexes rely on an excess of positive charges in both electrospray ionization ion polarities.

Reconstruction of mono-vacancies in carbon nanotubes: Atomic relaxation vs. spin polarization

Energy Technology Data Exchange (ETDEWEB)

Berber, S. [Institute of Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8571 (Japan)]. E-mail: berber@comas.frsc.tsukuba.ac.jp; Oshiyama, A. [Institute of Physics, University of Tsukuba, 1-1-1 Tennodai, Tsukuba 305-8571 (Japan)

2006-04-01

We have investigated the reconstruction of mono-vacancies in carbon nanotubes using density functional theory (DFT) geometry optimization and electronic structure calculations, employing a numerical basis set. We considered mono-vacancies in achiral nanotubes with diameter range {approx}4-9A. Contrary to previous tight-binding calculations, our results indicate that mono-vacancies could have several metastable geometries, confirming the previous plane-wave DFT results. Formation energy of mono-vacancies is 4.5-5.5eV, increasing with increasing tube diameter. Net magnetic moment decreases from ideal mono-vacancy value after reconstruction, reflecting the reduction of the number of dangling bonds. In spite of the existence of a dangling bond, ground state of mono-vacancies in semiconducting tubes have no spin polarization. Metallic carbon nanotubes show net magnetic moment for most stable structure of mono-vacancy, except for very small diameter tubes.

Reconstruction of mono-vacancies in carbon nanotubes: Atomic relaxation vs. spin polarization

International Nuclear Information System (INIS)

Berber, S.; Oshiyama, A.

2006-01-01

We have investigated the reconstruction of mono-vacancies in carbon nanotubes using density functional theory (DFT) geometry optimization and electronic structure calculations, employing a numerical basis set. We considered mono-vacancies in achiral nanotubes with diameter range ∼4-9A. Contrary to previous tight-binding calculations, our results indicate that mono-vacancies could have several metastable geometries, confirming the previous plane-wave DFT results. Formation energy of mono-vacancies is 4.5-5.5eV, increasing with increasing tube diameter. Net magnetic moment decreases from ideal mono-vacancy value after reconstruction, reflecting the reduction of the number of dangling bonds. In spite of the existence of a dangling bond, ground state of mono-vacancies in semiconducting tubes have no spin polarization. Metallic carbon nanotubes show net magnetic moment for most stable structure of mono-vacancy, except for very small diameter tubes

Energy investigations on the mechanical properties of magnesium alloyed by X = C, B, N, O and vacancy

KAUST Repository

Wu, Xiaozhi

2013-10-25

The generalized stacking fault (GSF) energies and surface energies of magnesium and its alloys with alloying atoms X = C, B, N, O and vacancy have been investigated using the first-principles methods. It is found that the predominant reducing effects of the alloying atoms and vacancy on the stacking fault energy are resulted from the position of them in the 1st layer near the slip plane. The stacking fault energies are nearly the same as the pure magnesium while the alloying atoms and vacancy are placed in the 2nd, 3rd, 4th, 5th and 6th layers. It has been shown that O strongly reduces the GSF energy of Mg. The alloying atoms C, B and N increase the surface energy, but O and vacancy reduce the surface energy of Mg. The ductilities of Mg and Mg alloys have been discussed based on the Rice criterion by using the ratio between surface energy and unstable stacking fault energy. © 2013 Higher Education Press and Springer-Verlag Berlin Heidelberg.

Electronic structure and formation energy of a vacancy in aluminum

International Nuclear Information System (INIS)

Chakraborty, B.; Siegel, R.W.

1981-11-01

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

Tracking Oxygen Vacancies in Thin Film SOFC Cathodes

Science.gov (United States)

Leonard, Donovan; Kumar, Amit; Jesse, Stephen; Kalinin, Sergei; Shao-Horn, Yang; Crumlin, Ethan; Mutoro, Eva; Biegalski, Michael; Christen, Hans; Pennycook, Stephen; Borisevich, Albina

2011-03-01

Oxygen vacancies have been proposed to control the rate of the oxygen reduction reaction and ionic transport in complex oxides used as solid oxide fuel cell (SOFC) cathodes [1,2]. In this study oxygen vacancies were tracked, both dynamically and statically, with the combined use of scanned probe microscopy (SPM) and scanning transmission electron microscopy (STEM). Epitaxial films of La 0.8 Sr 0.2 Co O3 (L SC113) and L SC113 / LaSrCo O4 (L SC214) on a GDC/YSZ substrate were studied, where the latter showed increased electrocatalytic activity at moderate temperature. At atomic resolution, high angle annular dark field STEM micrographs revealed vacancy ordering in L SC113 as evidenced by lattice parameter modulation and EELS studies. The evolution of oxygen vacancy concentration and ordering with applied bias and the effects of bias cycling on the SOFC cathode performance will be discussed. Research is sponsored by the of Materials Sciences and Engineering Division, U.S. DOE.

Molecular dynamics simulations of ferroelectric domain formation by oxygen vacancy

Science.gov (United States)

Zhu, Lin; You, Jeong Ho; Chen, Jinghong; Yeo, Changdong

2018-05-01

An oxygen vacancy, known to be detrimental to ferroelectric properties, has been investigated numerically for the potential uses to control ferroelectric domains in films using molecular dynamics simulations based on the first-principles effective Hamiltonian. As an electron donor, an oxygen vacancy generates inhomogeneous electrostatic and displacement fields which impose preferred polarization directions near the oxygen vacancy. When the oxygen vacancies are placed at the top and bottom interfaces, the out-of-plane polarizations are locally developed near the interfaces in the directions away from the interfaces. These polarizations from the interfaces are in opposite directions so that the overall out-of-plane polarization becomes significantly reduced. In the middle of the films, the in-plane domains are formed with containing 90° a 1/a 2 domain walls and the films are polarized along the [1 1 0] direction even when no electric field is applied. With oxygen vacancies placed at the top interface only, the films exhibit asymmetric hysteresis loops, confirming that the oxygen vacancies are one of the possible sources of ferroelectric imprint. It has been qualitatively demonstrated that the domain structures in the imprint films can be turned on and off by controlling an external field along the thickness direction. This study shows qualitatively that the oxygen vacancies can be utilized for tuning ferroelectric domain structures in films.

High-intensity positive beams extracted from a compact double-chamber ion source

International Nuclear Information System (INIS)

Huck, H.; Somacal, H.; Di Gregorio, D.E.; Fernandez Niello, J.O.; Igarzabal, M.; Di Paolo, H.; Reinoso, M.

2005-01-01

This work presents the design and development of a simple ion source, the associated ion extraction optics, and the beam transport of a low-energy and high-current proton accelerator. In its actual version, the ion source can deliver positive proton currents up to 100 mA. This rather high beam current is achieved by adding a small ionization chamber between the discharge chamber containing the filament and the extraction electrode of the ion source. Different parameters of the ion source and the injection beam line are evaluated by means of computer simulations to optimize the beam production and transmission

Vacancy-induced ferromagnetism in ZnO probed by spin-polarized positron annihilation spectroscopy

Science.gov (United States)

Maekawa, Masaki; Abe, Hiroshi; Miyashita, Atsumi; Sakai, Seiji; Yamamoto, Shunya; Kawasuso, Atsuo

2017-04-01

We investigated the ferromagnetism of ZnO induced by oxygen implantation by using spin-polarized positron annihilation spectroscopy together with magnetization measurements. The magnetization measurements showed the appearance of ferromagnetism after oxygen implantation and its disappearance during post-implantation annealing at temperatures above 573 K. The Doppler broadening of annihilation radiation (DBAR) spectrum showed asymmetry upon field reversal after oxygen implantation. The obtained differential DBAR spectrum between positive and negative magnetic fields was well-explained with a theoretical calculation considering zinc vacancies. The disappearance of the field-reversal asymmetry of the DBAR spectrum as a result of annealing agreed with the observations of ferromagnetism by magnetization measurements. These results suggest the radiation-induced zinc vacancies to be the source of the observed ferromagnetism of ZnO.

Observation of Zn vacancies in ZnO grown by chemical vapor transport

Energy Technology Data Exchange (ETDEWEB)

Tuomisto, F.; Saarinen, K. [Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, 02015 TKK (Finland); Grasza, K.; Mycielski, A. [Institute of Physics, Polish Academy of Sciences, Lotnikow 32/46, 02-668 Warsaw (Poland)

2006-03-15

We have used positron annihilation spectroscopy to study the vacancy defects in ZnO crystals grown by both the conventional and contactless chemical vapor transport (CVT and CCVT). Our results show that Zn vacancies or Zn vacancy related defects are present in as-grown ZnO, irrespective of the growth method. Zn vacancies are observed in CVT-grown undoped ZnO and (Zn,Mn)O. The Zn vacancies present in undoped CCVT-ZnO are the dominant negatively charged point defect in the material. Doping the material with As introduces also Zn vacancy-related defect complexes with larger open volume. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Vacancies in quantal Wigner crystals near melting

International Nuclear Information System (INIS)

Barraza, N.; Colletti, L.; Tosi, M.P.

1999-04-01

We estimate the formation energy of lattice vacancies in quantal Wigner crystals of charged particles near their melting point at zero temperature, in terms of the crystalline Lindemann parameter and of the static dielectric function of the fluid phase near freezing. For both 3D and 2D crystals of electrons our results suggest the presence of vacancies in the ground state at the melting density. (author)

Understanding lattice defects to influence ferromagnetic order of ZnO nanoparticles by Ni, Cu, Ce ions

Energy Technology Data Exchange (ETDEWEB)

Verma, Kuldeep Chand, E-mail: dkuldeep.physics@gmail.com [Department of Physics, Panjab University, Chandigarh 160014 (India); Kotnala, R.K., E-mail: rkkotnala@gmail.com [CSIR-National Physical Laboratory, New Delhi 110012 (India)

2017-02-15

Future spintronics technologies based on diluted magnetic semiconductors (DMS) will rely heavily on a sound understanding of the microscopic origins of ferromagnetism in such materials. It remains unclear, however, whether the ferromagnetism in DMS is intrinsic - a precondition for spintronics - or due to dopant clustering. For this, we include a simultaneous doping from transition metal (Ni, Cu) and rare earth (Ce) ions in ZnO nanoparticles that increase the antiferromagnetic ordering to achieve high-T{sub c} ferromagnetism. Rietveld refinement of XRD patterns indicate that the dopant ions in ZnO had a wurtzite structure and the dopants, Ni{sup 2+}, Cu{sup 2+}, Ce{sup 3+} ions, are highly influenced the lattice constants to induce lattice defects. The Ni, Cu, Ce ions in ZnO have nanoparticles formation than nanorods was observed in pure sample. FTIR involve some organic groups to induce lattice defects and the metal-oxygen bonding of Zn, Ni, Cu, Ce and O atoms to confirm wurtzite structure. Raman analysis evaluates the crystalline quality, structural disorder and defects in ZnO lattice with doping. Photoluminescence spectra have strong near-band-edge emission and visible emission bands responsible for defects due to oxygen vacancies. The energy band gap is calculated using Tauc relation. Room temperature ferromagnetism has been described due to bound magnetic polarons formation with Ni{sup 2+}, Cu{sup 2+}, Ce{sup 3+} ions in ZnO via oxygen vacancies. The zero field and field cooling SQUID measurement confirm the strength of antiferromagnetism in ZnO. The field cooling magnetization is studied by Curie-Weiss law that include antiferromagnetic interactions up to low temperature. The XPS spectra have involve +3/+4 oxidation states of Ce ions to influence the observed ferromagnetism. - Graphical abstract: The lattice defects/vacancies attributed by Ni and Ce ions in the wurtzite ZnO structure are responsible in high T{sub c} -ferromagnetism due to long-range magnetic

Mass spectrometric study of the negative and positive secondary ions emitted from ethanol microdroplets by MeV-energy heavy ion impact

Science.gov (United States)

Kitajima, Kensei; Majima, Takuya; Nishio, Tatsuya; Oonishi, Yoshiki; Mizutani, Shiori; Kohno, Jun-ya; Saito, Manabu; Tsuchida, Hidetsugu

2018-06-01

We have investigated the negative and positive secondary ions emitted from ethanol droplets by 4.0-MeV C3+ impact to reveal the characteristic features of the reaction processes induced by fast heavy ions at the liquid ethanol surface. Analysis of the secondary ions was performed by time-of-flight mass spectrometry for microdroplet targets in a high vacuum environment. Fragment ions, deprotonated cluster ions, and trace amounts of the reaction product ions are observed in the negative secondary ions. The main fragment anions are C2HmO- (m = 1, 3, and 5) and C2H- generated by loss of hydrogen and oxygen atoms. The reaction product anions include deprotonated glycols, larger alcohols, and their dehydrated and dehydrogenated forms generated by secondary reactions between fragments and radicals. Furthermore, C3Hm- (m = 0-2) and C4Hm- (m = 0 and 1) are observed, which could be produced through a plasma state generated in the heavy ion track. Deprotonated ethanol cluster ions, [(EtOH)n - H]-, are observed up to about n = 25. [(EtOH)n - H]- have smaller kinetic energies than the protonated cluster ions (EtOH)nH+. This probably represents the effect of the positive Coulomb potential transiently formed in the ion track. We also discuss the size distributions and structures of the water- and CH2OH-radical-attached ethanol cluster ions.

Experimental impact-parameter--dependent probabilities for K-shell vacancy production by fast heavy-ion projectiles

International Nuclear Information System (INIS)

Randall, R.R.; Bednar, J.A.; Curnutte, B.; Cocke, C.L.

1976-01-01

The impact-parameter dependence of the probability for production of target K x rays has been measured for oxygen projectiles on copper and for carbon and fluorine projectiles on argon at scaled velocities near 0.5. The O-on-Cu data were taken for 1.56-, 1.88-, and 2.69-MeV/amu O beams incident upon thin Cu foils. A thin Ar-gas target was used for 1.56-MeV/amu C and F beams, permitting measurements to be made for charge-pure C +4 , C +6 , F +9 and F +5 projectiles. Ar and Cu K x rays were observed with a Si(Li) detector and scattered projectiles with a collimated surface-barrier detector. Comparison of the shapes of the measured K-vacancy--production probability curves with predictions of the semiclassical Coulomb approximation (SCA) shows adequate agreement for the O-on-Cu system. For the higher ratio of projectile-to-target nuclear charge (Z 1 /Z 2 ) characterizing the C-on-Ar and F-on-Ar systems, the SCA predictions are entirely inadequate in describing the observed impact-parameter dependence. In particular, they cannot account for large probabilities found at large impact parameters. Furthermore, the dependence of the shapes on the projectile charge state is found to become pronounced at larger Z 1 /Z 2 . Attempts to account for this behavior in terms of alternative vacancy-production processes are discussed

Fen (n=1–6) clusters chemisorbed on vacancy defects in graphene: Stability, spin-dipole moment, and magnetic anisotropy

KAUST Repository

Haldar, Soumyajyoti

2014-05-09

In this work, we have studied the chemical and magnetic interactions of Fen (n=1–6) clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab initio density functional calculations combined with Hubbard U corrections for correlated Fe-d electrons. It is found that the vacancy formation energies are lowered in the presence of Fe, indicating an easier destruction of the graphene sheet. Due to strong chemical interactions between Fe clusters and vacancies, a complex distribution of magnetic moments appear on the distorted Fe clusters which results in reduced averaged magnetic moments compared to the free clusters. In addition to that, we have calculated spin-dipole moments and magnetic anisotropy energies. The calculated spin-dipole moments arising from anisotropic spin density distributions vary between positive and negative values, yielding increased or decreased effective moments. Depending on the cluster geometry, the easy axis of magnetization of the Fe clusters shows in-plane or out-of-plane behavior.

Energetic ion emission in a positive polarity nanosecond plasma opening switch

Energy Technology Data Exchange (ETDEWEB)

Sarfaty, M [Univ. of Wisconsin, Madison, WI (United States); Krasik, Ya E; Weingarten, A; Fruchtman, A; Maron, Y [Weizmann Institute of Science, Rehovot (Israel). Department of Physics

1997-12-31

The emission was studied of energetic ions from the plasma in a coaxial Plasma Opening Switch (POS) powered by a 300 kV, 15 kA, 90 ns positive polarity pulse. Fluxes lasting 2 - 3 ns of ions flowing radially onto the cathode were observed at all axial locations of the switch plasma within 5 ns of the beginning of the upstream POS current. It is suggested that the termination of this ion flux is due to the formation of a cathode plasma, which is consistent with our spectroscopic measurements. Later in the pulse, longer duration (100 ns) ion fluxes were observed radially, first appearing in the generator side of the switch plasma. Fluxes 30 - 40 ns long of ions flowing axially towards the POS load at velocities (2{+-}1) x 10{sup 8} cm/s were also observed. The dependences of the start time of the axial ion flow, of the ion velocities, and of the ion flux on the POS operation parameters were studied. (author). 6 figs., 5 refs.

Energetic ion emission in a positive polarity nanosecond plasma opening switch

International Nuclear Information System (INIS)

Sarfaty, M.; Krasik, Ya.E.; Weingarten, A.; Fruchtman, A.; Maron, Y.

1996-01-01

The emission was studied of energetic ions from the plasma in a coaxial Plasma Opening Switch (POS) powered by a 300 kV, 15 kA, 90 ns positive polarity pulse. Fluxes lasting 2 - 3 ns of ions flowing radially onto the cathode were observed at all axial locations of the switch plasma within 5 ns of the beginning of the upstream POS current. It is suggested that the termination of this ion flux is due to the formation of a cathode plasma, which is consistent with our spectroscopic measurements. Later in the pulse, longer duration (100 ns) ion fluxes were observed radially, first appearing in the generator side of the switch plasma. Fluxes 30 - 40 ns long of ions flowing axially towards the POS load at velocities (2±1) x 10 8 cm/s were also observed. The dependences of the start time of the axial ion flow, of the ion velocities, and of the ion flux on the POS operation parameters were studied. (author). 6 figs., 5 refs

Corrosion characteristics of Hastelloy N alloy after He+ ion irradiation

International Nuclear Information System (INIS)

Lin Jianbo; Yu Xiaohan; Li Aiguo; He Shangming; Cao Xingzhong; Wang Baoyi; Li Zhuoxin

2014-01-01

With the goal of understanding the invalidation problem of irradiated Hastelloy N alloy under the condition of intense irradiation and severe corrosion, the corrosion behavior of the alloy after He + ion irradiation was investigated in molten fluoride salt at 700 °C for 500 h. The virgin samples were irradiated by 4.5 MeV He + ions at room temperature. First, the virgin and irradiated samples were studied using positron annihilation lifetime spectroscopy (PALS) to analyze the influence of irradiation dose on the vacancies. The PALS results showed that He + ion irradiation changed the size and concentration of the vacancies which seriously affected the corrosion resistance of the alloy. Second, the corroded samples were analyzed using synchrotron radiation micro-focused X-ray fluorescence, which indicated that the corrosion was mainly due to the dealloying of alloying element Cr in the matrix. Results from weight-loss measurement showed that the corrosion generally correlated with the irradiation dose of the alloy. (author)

Theoretical examination of the trapping of ion-implanted hydrogen in metals

International Nuclear Information System (INIS)

Myers, S.M.; Nordlander, P.; Besenbacher, F.; Norskov, J.K.

1986-01-01

Theoretical analysis of the defect trapping of ion-implanted hydrogen in metals has been extended in two respects. A new transport formalism has been developed which takes account not only of the diffusion, trapping, and surface release of the hydrogen, which were included in earlier treatments, but also the diffusion, recombination, agglomeration, and surface annihilation of the vacancy and interstitial traps. In addition, effective-medium theory has been used to examine multiple hydrogen occupancy of the vacancy, and, for the fcc structure, appreciable binding enthalpies relative to the solution site have been found for occupancies of up to six. These extensions have been employed to model the depth distribution of ion-implanted hydrogen in Ni and Al during linear ramping of temperature, and the results have been used to interpret previously published data from these metals. The agreement between theory and experiment is good for both systems. In the case of Ni, the two experimentally observed hydrogen-release stages are both accounted for in terms of trapping at vacancies with a binding enthalpy that depends upon occupancy in accord with effective-medium theory

ENERGETIC PHOTON AND ELECTRON INTERACTIONS WITH POSITIVE IONS

Energy Technology Data Exchange (ETDEWEB)

Phaneuf, Ronald A. [UNR

2013-07-01

The objective of this research is a deeper understanding of the complex multi-electron interactions that govern inelastic processes involving positive ions in plasma environments, such as those occurring in stellar cares and atmospheres, x-ray lasers, thermonuclear fusion reactors and materials-processing discharges. In addition to precision data on ionic structure and transition probabilities, high resolution quantitative measurements of ionization test the theoretical methods that provide critical input to computer codes used for plasma modeling and photon opacity calculations. Steadily increasing computational power and a corresponding emphasis on simulations gives heightened relevance to precise and accurate benchmark data. Photons provide a highly selective probe of the internal electronic structure of atomic and molecular systems, and a powerful means to better understand more complex electron-ion interactions.

Direction for the Future - Successive Acceleration of Positive and Negative Ions Applied to Space Propulsion

CERN Document Server

Aanesland, A.; Popelier, L.; Chabert, P.

2013-12-16

Electrical space thrusters show important advantages for applications in outer space compared to chemical thrusters, as they allow a longer mission lifetime with lower weight and propellant consumption. Mature technologies on the market today accelerate positive ions to generate thrust. The ion beam is neutralized by electrons downstream, and this need for an additional neutralization system has some drawbacks related to stability, lifetime and total weight and power consumption. Many new concepts, to get rid of the neutralizer, have been proposed, and the PEGASES ion-ion thruster is one of them. This new thruster concept aims at accelerating both positive and negative ions to generate thrust, such that additional neutralization is redundant. This chapter gives an overview of the concept of electric propulsion and the state of the development of this new ion-ion thruster.

Large thermal conductivity reduction induced by La/O vacancies in the thermoelectric LaCoO3 system.

Science.gov (United States)

Wang, Yang; Li, Fang; Xu, Luxiang; Sui, Yu; Wang, Xianjie; Su, Wenhui; Liu, Xiaoyang

2011-05-16

A series of compact La/O-vacant La(1-x)CoO(3-y) compounds were prepared by a cold high-pressure procedure, and their thermoelectric (TE) properties were investigated. Compared with the ion-substituted hole-type LaCoO(3) systems (e.g., La(1-x)Sr(x)CoO(3)), the thermal conduction of La(1-x)CoO(3-y) is noticeably reduced by the La/O vacancies, whereas the electric transport is less influenced, which results in an efficient ZT enhancement. We demonstrate that the large thermal conductivity reduction originates from the strong point-defect scattering, and La(1-x)CoO(3-y) can be rationalized as a partially filled solid solution: La(1-x)◻(x)CoO(3-y)◻(y), where ◻ denotes a vacancy. Such intrinsic thermal conductivity suppression provides an effective pathway for the design of better TE materials.

Formation of vacancy clusters in tungsten crystals under hydrogen-rich condition

Energy Technology Data Exchange (ETDEWEB)

Kato, Daiji, E-mail: kato.daiji@nifs.ac.jp [National Institute for Fusion Science, 322-6 Oroshi-cho, Toki, Gifu 509-5292 (Japan); Iwakiri, Hirotomo, E-mail: iwakiri@edu.u-ryukyu.ac.jp [University of the Ryukyus, Okinawa 903-0213 (Japan); Morishita, Kazunori, E-mail: morishita@iae.kyoto-u.ac.jp [Institute of Advanced Energy, Kyoto University, Kyoto 611-0011 (Japan)

2011-10-01

Di-vacancy formation assisted by hydrogen trapping is studied in terms of nucleation free-energies evaluated with density functional theory. Calculations give binding energies for single hydrogen atom as first- and second-nearest-neighbor of di-vacancies of 1.80 and 2.15 eV, respectively, which are significantly larger than that for mono-vacancies. At elevated atomic concentrations of interstitial hydrogen atoms, evaluated nucleation free-energies indicate that the hydrogen assisted di-vacancy formation becomes more favorable. It is suggested that the formation would be preceded by VH cluster formation.

Formation of vacancy clusters in tungsten crystals under hydrogen-rich condition

International Nuclear Information System (INIS)

Kato, Daiji; Iwakiri, Hirotomo; Morishita, Kazunori

2011-01-01

Di-vacancy formation assisted by hydrogen trapping is studied in terms of nucleation free-energies evaluated with density functional theory. Calculations give binding energies for single hydrogen atom as first- and second-nearest-neighbor of di-vacancies of 1.80 and 2.15 eV, respectively, which are significantly larger than that for mono-vacancies. At elevated atomic concentrations of interstitial hydrogen atoms, evaluated nucleation free-energies indicate that the hydrogen assisted di-vacancy formation becomes more favorable. It is suggested that the formation would be preceded by VH cluster formation.

Ion channeling in NbC/sub 1-c/: Determination of local atomic displacements around carbon vacancies

International Nuclear Information System (INIS)

Kaufmann, R.; Meyer, O.

1983-01-01

The results of channeling experiments on NbC/sub 1-c/ single crystals as a function of the vacancy concentration (0.02 1 = 0.12 +- 0.025 A and of the second Nb neighbors of u 2 1 = 0.09 +- 0.007 A and of the second neighbors to values of u 2 < or =0.02 +- 0.007 A. The static displacements determined with the channeling method were in good agreement with the results of x-ray diffraction experiments

Optimization of Ion Source Head Position in the Central Region of DECY-13 Cyclotron

Directory of Open Access Journals (Sweden)

S Silakhuddin

2017-08-01

Full Text Available Optimization of the ion source head position of the DECY-13 Cyclotron in the central region has been carried out based on simulation process using a particle tracking program written in Scilab 5.2.1. The simulated particle was the H- ion that was accelerated in DECY-13 Cyclotron. The input for the program were the magnetic field and the electric field in the central region that were calculated by Opera-3D software package and TOSCA module. The optimized position of ion source head position is in a radius of 2 cm relative to the zero point of the magnet and at a distance of 4 mm relative to the puller. This result can be useful for determining the configuration of the parts in the central region when it is tested for generating the first ion beam in the future.

A positive (negative) surface ionization source concept for radioactive ion beam generation

International Nuclear Information System (INIS)

Alton, G.D.; Mills, G.D.

1996-01-01

A novel, versatile, new concept, spherical-geometry, positive (negative) surface-ionization source has been designed and fabricated which will have the capability of generating both positive- and negative-ion beams without mechanical changes to the source. The source utilizes a highly permeable, high-work-function Ir ionizer (φ ≅ 5.29 eV) for ionizing highly electropositive atoms/molecules; while for negative-surface ionization, the work function is lowered by continually feeding a highly electropositive vapor through the ionizer matrix. The use of this technique to effect low work function surfaces for negative ion beam generation has the potential of overcoming the chronic poisoning effects experienced with LaB 6 while enhancing the probability for negative ion formation of atomic and molecular species with low to intermediate electron affinities. The flexibility of operation in either mode makes it especially attractive for radioactive ion beam (RIB) applications and, therefore, the source will be used as a complementary replacement for the high-temperature electron impact ionization sources presently in the use at the Holifield radioactive ion beam facility (HRIBF). The design features and operational principles of the source are described in this report. (orig.)

The effect of Ce ion substituted OMS-2 nanostructure in catalytic activity for benzene oxidation

Science.gov (United States)

Hou, Jingtao; Li, Yuanzhi; Mao, Mingyang; Zhao, Xiujian; Yue, Yuanzheng

2014-11-01

The nanostructure of Ce doped OMS-2 plays a very important role in its catalytic property. We demonstrate by density functional theory (DFT) calculations that the unique nanostructure of the Ce ion substituted OMS-2 with Mn vacancy in the framework is beneficial for the improvement of catalytic activity, while the nanostructure of the Ce ion substituted OMS-2 without defects are detrimental to the catalytic activity. We establish a novel and facile strategy of synthesizing these unique Ce ion substituted OMS-2 nanostructure with Mn vacancies in the framework by hydrothermal redox reaction between Ce(NO3)3 and KMnO4 with KMnO4/Ce(NO3)3 at a molar ratio of 3 : 1 at 120 °C. Compared to pure OMS-2, the produced catalyst of Ce ion substituted OMS-2 ultrathin nanorods exhibits an enormous enhancement in the catalytic activity for benzene oxidation, which is evidenced by a significant decrease (ΔT50 = 100 °C, ΔT90 = 129 °C) in the reaction temperature of T50 and T90 (corresponding to the benzene conversion = 50% and 90%), which is considerably more efficient than the expensive supported noble metal catalyst (Pt/Al2O3). We combine both theoretical and experimental evidence to provide a new physical insight into the significant effect due to the defects induced by the Ce ion substitution on the catalytic activity of OMS-2. The formation of unique Ce ion substituted OMS-2 nanostructure with Mn vacancies in the framework leads to a significant enhancement of the lattice oxygen activity, thus tremendously increasing the catalytic activity.The nanostructure of Ce doped OMS-2 plays a very important role in its catalytic property. We demonstrate by density functional theory (DFT) calculations that the unique nanostructure of the Ce ion substituted OMS-2 with Mn vacancy in the framework is beneficial for the improvement of catalytic activity, while the nanostructure of the Ce ion substituted OMS-2 without defects are detrimental to the catalytic activity. We establish a novel

Vacancy defects in electron irradiated RPV steels studied by positron lifetime

Energy Technology Data Exchange (ETDEWEB)

Moser, P; Li, X H [CEA Centre d` Etudes de Grenoble, 38 (France). Dept. de Recherche Fondamentale sur la Matiere Condensee; Akamatsu, M; Van Duysen, J C [Electricite de France (EDF), 77 - Ecuelles (France)

1994-12-31

Specimens of French RPV (reactor pressure vessels) steels at different rates of segregation have been irradiated at 150 and 288 deg C with 3 MeV electrons (irradiation dose: 4*10{sup 19} e-/cm{sup 2}). Vacancy defects are studied by positron lifetime measurements before and after irradiation and at each step of isochronal annealing. After 150 deg C irradiation, a recovery step is observed in both specimens, for annealing treatments in the range 220-370 deg C and is attributed to the dissociation of vacancy-impurity complexes. The size of vacancy clusters never overcome 10 empty atomic volumes. If ``fresh`` dislocations are created just before irradiation, big vacancy clusters could be formed. After 288 deg C irradiation, small vacancy cluster of 4-10 empty atomic volumes are observed. (authors). 3 figs., 7 refs.

Oxygen vacancy effect on photoluminescence of KNb3O8 nanosheets

Science.gov (United States)

Li, Rui; Liu, Liying; Ming, Bangming; Ji, Yuhang; Wang, Ruzhi

2018-05-01

Fungus-like potassium niobate (KNb3O8) nanosheets have been synthesized on indium-doped tin oxide (ITO) glass substrates by a simple and environmental friendly two-step hydrothermal process. The prepared samples have been characterized by using X-ray Diffraction (XRD), Field Emission Scanning Electron Microscope (FESEM), High Resolution Transmission Electron Microscope (HRTEM), Fourier Transform Infra-Red Spectroscopy (FTIR), Raman Spectroscopy and X-ray Photoelectron Spectroscopy (XPS). Furthermore, the photoluminescence (PL) of KNb3O8 nanosheets have been systematically studied. The results showed that the PL spectrum is between 300 and 645 nm with a 325 nm light excitation, which is divided into some sub-peaks. It is different from the perfect KNb3O8 nanosheets whose PL emission peaks located at near 433 nm. It should be originated from the effect of the oxygen (O) vacancies in the KNb3O8 nanosheets, which the PLs peaks can be found at about 490 nm and 530 nm by different position of O vacancy. The experimental results are in accordance with the first-principles calculations. Our results may present a feasible clue to estimate the defect position in KNb3O8 by the shape analysis of its spectrum of PLs.

Electrically active induced energy levels and metastability of B and N vacancy-complexes in 4H–SiC

Science.gov (United States)

Igumbor, E.; Olaniyan, O.; Mapasha, R. E.; Danga, H. T.; Omotoso, E.; Meyer, W. E.

2018-05-01

Electrically active induced energy levels in semiconductor devices could be beneficial to the discovery of an enhanced p or n-type semiconductor. Nitrogen (N) implanted into 4H–SiC is a high energy process that produced high defect concentrations which could be removed during dopant activation annealing. On the other hand, boron (B) substituted for silicon in SiC causes a reduction in the number of defects. This scenario leads to a decrease in the dielectric properties and induced deep donor and shallow acceptor levels. Complexes formed by the N, such as the nitrogen-vacancy centre, have been reported to play a significant role in the application of quantum bits. In this paper, results of charge states thermodynamic transition level of the N and B vacancy-complexes in 4H–SiC are presented. We explore complexes where substitutional N/N or B/B sits near a Si (V) or C (V) vacancy to form vacancy-complexes (NV, NV, NV, NV, BV, BV, BV and BV). The energies of formation of the N related vacancy-complexes showed the NV to be energetically stable close to the valence band maximum in its double positive charge state. The NV is more energetically stable in the double negative charge state close to the conduction band minimum. The NV on the other hand, induced double donor level and the NV induced a double acceptor level. For B related complexes, the BV and BV were energetically stable in their single positive charge state close to the valence band maximum. As the Fermi energy is varied across the band gap, the neutral and single negative charge states of the BV become more stable at different energy levels. B and N related complexes exhibited charge state controlled metastability behaviour.

Numerical simulation of simultaneous acceleration of positive and negative ions in an RFQ

International Nuclear Information System (INIS)

Oguri, Y.

1994-01-01

By means of a numerical method, beam dynamics was analyzed for an RFQ, where mixtures of positive and negative ions were injected into the quadrupole channel. In order to simulate simultaneous bunching of ions with opposite charges, motion of particles injected into the cavity during two RF periods were traced under consideration of 3D Coulomb forces between particles. Effects of neighbor bunches were also taken into account. In the radial matching section of the structure, beam divergence due to space charge force was completely suppressed by the charge neutralization. However, it has been found that the attractive forces between positive and negative ions prevent bunch formation in the bunching section, leading to longitudinal beam loss. Dependence of the beam transmission efficiency on the input beam intensity is reported. These results are compared with those obtained when injecting single ion species

Oxygen vacancy formation and migration in Sr- and Mg-doped LaGaO3: a density functional theory study

International Nuclear Information System (INIS)

Zhang Jie; Liang Er-Jun; Sun Qiang; Jia Yu

2012-01-01

Oxygen vacancy formation and migration in La 0.9 Sr 0.1 Ga 0.8 Mg 0.2 O 3−δ (LSGM) with various crystal symmetries (cubic, rhombohedral, orthorhombic, and monoclinic) are studied by employing first-principles calculations based on density functional theory (DFT). It is shown that the cubic LSGM has the smallest band gap, oxygen vacancy formation energy, and migration barrier, while the other three structures give rise to much larger values for these quantities, implying the best oxygen ion conductivity of the cubic LSGM among the four crystal structures. In our calculations, one oxygen vacancy migration pathway is considered in the cubic and rhombohedral structures due to all the oxygen sites being equivalent in them, while two vacancy migration pathways with different migration barriers are found in the orthorhombic and monoclinic symmetries owing to the existence of nonequivalent O 1 and O 2 oxygen sites. The migration energies along the migration pathway linking the two O 2 sites are obviously lower than those along the pathway linking the O 1 and O 2 sites. Considering the phase transitions at high temperatures, the results obtained in this paper can not only explain the experimentally observed different behaviours of the oxygen ionic conductivity of LSGM with different symmetries, but also predict the rational crystal structures of LSGM for solid oxide fuel cell applications. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Variation and balance of positive air ion concentrations in a boreal forest

Directory of Open Access Journals (Sweden)

U. Hõrrak

2008-02-01

Full Text Available Air ions are characterized on the basis of measurements carried out in a boreal forest at the Hyytiälä SMEAR station, Finland, during the BIOFOR III campaign in spring 1999. The air ions were discriminated as small ions (charged molecular aggregates of the diameter of less than 2.5 nm, intermediate ions (charged aerosol particles of the diameter of 2.5–8 nm, and large ions (charged aerosol particles of the diameter of 8–20 nm. Statistical characteristics of the ion concentrations and the parameters of ion balance in the atmosphere are presented separately for the nucleation event days and non-event days. In the steady state, the ionization rate is balanced with the loss of small ions, which is expressed as the product of the small ion concentration and the ion sink rate. The widely known sinks of small ions are the recombination with small ions of opposite polarity and attachment to aerosol particles. The dependence of small ion concentration on the concentration of aerosol particles was investigated applying a model of the bipolar diffusion charging of particles by small ions. When the periods of relative humidity above 95% and wind speed less than 0.6 m s⁻¹ were excluded, then the small ion concentration and the theoretically calculated small ion sink rate were closely negatively correlated (correlation coefficient −87%. However, an extra ion loss term of the same magnitude as the ion loss onto aerosol particles is needed for a quantitative explanation of the observations. This term is presumably due to the small ion deposition on coniferous forest. The hygroscopic growth correction of the measured aerosol particle size distributions was also found to be necessary for the proper estimation of the ion sink rate. In the case of nucleation burst events, the concentration of small positive ions followed the general balance equation, no extra ion loss in addition to the deposition on coniferous forest was detected, and the

Molecular dynamics simulation on mechanical properties of crystalline CoSb3 with vacancy defect

International Nuclear Information System (INIS)

Yang Xuqiu; Zhai Pengcheng; Liu Lisheng; Zhang Qingjie

2012-01-01

The present work has investigated the tensile mechanical behavior of the skutterudite CoSb 3 single-crystal in the presence of antimony vacancies, since the antimony atoms in CoSb 3 are active and are usually easy to lose in practice. The molecular dynamics simulation method is employed. The vacancy atoms, whose fraction is limited up to 5%, are chosen randomly. The virtual uniaxial tension is carried out by strain controlling along a principal crystallographic direction at 300 K. The specimens with vacancies show similar stress-strain response features to there of the perfect crystal. However, the effective Young's modulus decreases linearly with the increase of the vacancy content, and the ultimate strength drops substantially from no vacancy to even a small vacancy fraction. Temperature dependence of the simulation results is also considered. Both Young's modulus and the ultimate strength exhibit an approximately linear reduction with increasing temperature for a specific vacancy fraction, and moreover, the reduction rate is comparable for different vacancy fractions. The Vacancy distribution effect is briefly discussed as well. As the vacancy concentration becomes uniform, the ultimate strength of the material would be promoted significantly.

Gold fillings unravel the vacancy role in the phase transition of GeTe

Science.gov (United States)

Feng, Jinlong; Xu, Meng; Wang, Xiaojie; Lin, Qi; Cheng, Xiaomin; Xu, Ming; Tong, Hao; Miao, Xiangshui

2018-02-01

Phase change memory (PCM) is an important candidate for future memory devices. The crystalline phase of PCM materials contains abundant intrinsic vacancies, which plays an important role in the rapid phase transition upon memory switching. However, few experimental efforts have been invested to study these invisible entities. In this work, Au dopants are alloyed into the crystalline GeTe to fill the intrinsic Ge vacancies so that the role of these vacancies in the amorphization of GeTe can be indirectly studied. As a result, the reduction of Ge vacancies induced by Au dopants hampers the amorphization of GeTe as the activation energy of this process becomes higher. This is because the vacancy-interrupted lattice can be "repaired" by Au dopants with the recovery of bond connectivity. Our results demonstrate the importance of vacancies in the phase transition of chalcogenides, and we employ the percolation theory to explain the impact of these intrinsic defects on this vacancy-ridden crystal quantitatively. Specifically, the threshold of amorphization increases with the decrease in vacancies. The understanding of the vacancy effect sheds light on the long-standing puzzle of the mechanism of ultra-fast phase transition in PCMs. It also paves the way for designing low-power-consumption electronic devices by reducing the threshold of amorphization in chalcogenides.

Strain engineering of magnetic state in vacancy-doped phosphorene

Energy Technology Data Exchange (ETDEWEB)

Ren, Jie [Hunan Provincial Key Laboratory of Micro–Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, Hunan (China); Zhang, Chunxiao, E-mail: zhangchunxiao@xtu.edu.cn [Hunan Provincial Key Laboratory of Micro–Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, Hunan (China); Li, Jin [Hunan Provincial Key Laboratory of Micro–Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, Hunan (China); Guo, Zhixin [Department of Physics, Xiangtan University, Xiangtan 411105, Hunan (China); Xiao, Huaping, E-mail: hpxiao@xtu.edu.cn [Hunan Provincial Key Laboratory of Micro–Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, Hunan (China); Zhong, Jianxin [Hunan Provincial Key Laboratory of Micro–Nano Energy Materials and Devices, Xiangtan University, Xiangtan 411105, Hunan (China)

2016-09-23

Inducing and manipulating the magnetism in two-dimensional materials play an important role for the development of the next-generation spintronics. In this letter, the effects of the biaxial strain on magnetic properties of vacancy-doped phosphorene are investigated using first-principles calculation. We find although only SV956 doping induces magnetism for unstrained phosphorene, the biaxial strain induces nonzero magnetic moment for SV5566 and DVa doped phosphorene. The biaxial strain also modulates the magnetic state for SV956, SV5566 and DVa doped phosphorene. The local magnetic moment derives from the spin polarization of the dangling bonds near the vacancy. The biaxial strain influences the local bonding configuration near the vacancy which determines the presence of dangling bonds, and then modulates the magnetic state. Our findings promise the synergistic effect of strain engineering and vacancy decoration is an effective method for the operation of phosphorene-based spintronic devices. - Highlights: • Investigation of the magnetic moment of vacancy-doped phosphorene by DFT calculation. • The modulation of the magnetic moment by the biaxial strain. • The analysis of the bonding configuration with the biaxial strain. • The analysis of the electronic structures to explain the evolution of the magnetic moment. • The effects of the biaxial strain on the band gap and doping levels.

7 CFR 924.26 - Vacancies.

Science.gov (United States)

2010-01-01

... an alternate member of the committee to qualify, or in the event of the death, removal, resignation... vacancy without regard to nominations, which selection shall be made on the basis of representation...

Computation of Ion Charge State Distributions After Inner-shell Ionization in Ne, Ar and Kr Atoms Using Monte Carlo Simulation

International Nuclear Information System (INIS)

Ahmed Ghoneim, Adel Aly; Ghoneim, Adel A.; Al-Zanki, Jasem M.; El-Essawy, Ashraf H.

2009-01-01

Atomic reorganization starts by filling the initially inner-shell vacancy by a radiative transition (x-ray) or by a non-radiative transition (Auger and Coster-Kronig processes). New vacancies created during this atomic reorganization may in turn be filled by further radiative and non-radiative transitions until all vacancies reach the outermost occupied shells. The production of inner-shell vacancy in an atom and the de-excitation decays through radiative and non-radiative transitions may result in a change of the atomic potential; this change leads to the emission of an additional electron in the continuum (electron shake-off processes). In the present work, the ion charge state distributions (CSD) and mean atomic charge ions produced from inner shell vacancy de-excitation decay are calculated for neutral Ne , Ar and Kr atoms. The calculations are carried out using Monte Carlo (MC) technique to simulate the cascade development after primary vacancy production. The radiative and non-radiative transitions for each vacancy are calculated in the simulation. In addition, the change of transition energies and transition rates due to multi vacancies produced in the atomic configurations through the cascade development are considered in the present work. It is found that considering the electron shake off process and closing of non-allowed non-radiative channels improves the results of both charge state distributions (CSD) and average charge state. To check the validity of the present calculations, the results obtained are compared with available theoretical and experimental data. The present results are found to agree well with the available theoretical and experimental values. (author)

Effect of vacancies on the mechanical properties of phosphorene nanotubes

Science.gov (United States)

Sorkin, V.; Zhang, Y. W.

2018-06-01

Using density functional tight-binding method, we studied the mechanical properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nanotubes (PNTs) with monovacancies and divacancies subjected to uniaxial tensile strain. We found that divacancies in AC PNTs and monovacancies in ZZ PNTs possess the lowest vacancy formation energy, which decreases with the tube diameter in AC PNTs and increases in ZZ PNTs. The Young’s modulus is reduced, while the radial and thickness Poisson’s ratios are increased by hosted vacancies. In defective AC PNTs, deformation involves fracture of the intra-pucker bonds and formation of the new inter-pucker bonds at a critical strain, and the most stretched bonds around the vacancy rupture first, triggering a sequence of the structural transformations terminated by the ultimate failure. The critical strain of AC PNTs is reduced significantly by hosted vacancies, whereas their effect on the critical stress is relatively weaker. Defective ZZ PNTs fail in a brittle-like manner once the most stretched bonds around a vacancy rupture, and vacancies are able to significantly reduce the failure strain but only moderately reduce the failure stress of ZZ PNTs. The understandings revealed here on the mechanical properties and the deformation and failure mechanisms of PNTs provide useful guidelines for their design and fabrication as building blocks in nanodevices.

Quadrature detection for the separation of the signals of positive and negative ions in fourier transform ion cyclotron resonance mass spectrometry

International Nuclear Information System (INIS)

Schweikhard, Lutz; Drader, Jared J.; Shi, Stone D.-H.; Hendrickson, Christopher L.; Marshall, Alan G.

2002-01-01

Positive and negative ions may be confined simultaneously in a nested open cylindrical Malmberg-Penning trap. However, ion charge sign cannot be distinguished by conventional dipolar (linearly-polarized) detection with a single pair of opposed electrodes. Here, the signals from each of two orthogonal pairs of opposed detection electrodes are acquired simultaneously and stored as real and imaginary parts of mathematically complex data. Complex Fourier transformation yields separate spectra for positive and negative ions. For a fullerene sample, experimental quadrature detection yields C 60 + and C 60 - signals separated by ∼1440 u rather than by the mass of two electrons, ∼0.001 u in conventional dipolar detection

Measurement of the depolarization rate of positive muons in copper and aluminium

International Nuclear Information System (INIS)

Gauster, W.B.; Heffner, R.H.; Huang, C.Y.; Hutson, R.L.; Leon, M.; Parkin, D.M.; Schillaci, M.E.; Triftshaeuser, W.; Wampler, W.R.

1977-01-01

Positive muon spin rotation experiments for polycrystalline Cu and Al from 19 K to temperatures near the melting points are reported. At low temperatures, the depolarization associated with localization of the muons at octahedral interstitial sites is seen in Cu, while in Al only slight depolarization is observed below 250 K. At high temperatures, no evidence for trapping of positive muons at vacancies in thermal equilibrium is found for either metal. It is concluded that the muons either diffuse too slowly to find vacancies or, if they do find vacancies, are bound too weakly to remain trapped. (author)

Formation of Isolated Zn Vacancies in ZnO Single Crystals by Absorption of Ultraviolet Radiation: A Combined Study Using Positron Annihilation, Photoluminescence, and Mass Spectroscopy

Science.gov (United States)

Khan, Enamul H.; Weber, Marc H.; McCluskey, Matthew D.

2013-07-01

Positron annihilation spectra reveal isolated zinc vacancy (VZn) creation in single-crystal ZnO exposed to 193-nm radiation at 100mJ/cm2 fluence. The appearance of a photoluminescence excitation peak at 3.18 eV in irradiated ZnO is attributed to an electronic transition from the VZn acceptor level at ˜100meV to the conduction band. The observed VZn density profile and hyperthermal Zn+ ion emission support zinc vacancy-interstitial Frenkel pair creation by exciting a wide 6.34 eV Zn-O antibonding state at 193-nm photon—a novel photoelectronic process for controlled VZn creation in ZnO.

Status report on the positive ion injector (PII) for ATLAS at Argonne National Laboratory

International Nuclear Information System (INIS)

Zinkann, G.P.; Added, N.; Billquist, P.; Bogaty, J.; Clifft, B.; Markovich, P.; Phillips, D.; Strickhorn, P.; Shepard, K.W.

1991-01-01

The Positive Ion Injector (PII) is part of the Uranuim upgrade for ATLAS accelerator at Argonne National Laboratory. This paper will include a technical discussion of the Positive Ion Injector (PII) accelerator with its superconducting, niobium, very low-velocity accelerating structures. It will also discuss the current construction schedule of PII, and review an upgrade of the fast- tuning system. 10 refs., 6 figs

Status report on the positive ion injector (PII) for ATLAS at Argonne National Laboratory

Energy Technology Data Exchange (ETDEWEB)

Zinkann, G.P.; Added, N.; Billquist, P.; Bogaty, J.; Clifft, B.; Markovich, P.; Phillips, D.; Strickhorn, P.; Shepard, K.W.

1991-01-01

The Positive Ion Injector (PII) is part of the Uranuim upgrade for ATLAS accelerator at Argonne National Laboratory. This paper will include a technical discussion of the Positive Ion Injector (PII) accelerator with its superconducting, niobium, very low-velocity accelerating structures. It will also discuss the current construction schedule of PII, and review an upgrade of the fast- tuning system. 10 refs., 6 figs.

High-performance gas sensing achieved by mesoporous tungsten oxide mesocrystals with increased oxygen vacancies

KAUST Repository

Wang, Dong

2013-01-01

The inner structure of W18O49 mesocrystals was observed by electron microscopy with the help of ultramicrotomy and focused ion beam techniques. The results showed that these mesocrystals contain irregular mesopores formed through partial fusion of self-assembled nanowires, and consequently have long-range structural ordering in one dimension and short-range ordering in the other two dimensions. The W18O 49 mesocrystals exhibit superior performance in gas sensing applications, which is considered to be associated with the presence of more oxygen vacancy sites in the unique mesoporous structure. © 2013 The Royal Society of Chemistry.

7 CFR 920.26 - Vacancies.

Science.gov (United States)

2010-01-01

... member or as an alternate member of the committee to qualify, or in the event of the death, removal... vacancy without regard to nominations, which selection shall be made on the basis of representation...

Cleavage reactions of the complex ions derived from self-complementary deoxydinucleotides and alkali-metal ions using positive ion electrospray ionization with tandem mass spectrometry.

Science.gov (United States)

Xiang, Yun; Abliz, Zeper; Takayama, Mitsuo

2004-05-01

The dissociation reactions of the adduct ions derived from the four self-complementary deoxydinucleotides, d(ApT), d(TpA), d(CpG), d(GpC), and alkali-metal ions were studied in detail by positive ion electrospray ionization multiple-stage mass spectrometry (ESI-MS(n)). For the [M + H](+) ions of the four deoxydinucleotides, elimination of 5'-terminus base or loss of both of 5'-terminus base and a deoxyribose were the major dissociation pathway. The ESI-MS(n) spectra showed that Li(+), Na(+), and Cs(+) bind to deoxydinucleotides mainly by substituting the H(+) of phosphate group, and these alkali-metal ions preferred to bind to pyrimidine bases rather than purine bases. For a given deoxydinucleotide, the dissociation pathway of [M + K](+) ions differed clearly from that of [M + Li](+), [M + Na](+), and [M + Cs](+) ions. Some interesting and characteristic cleavage reactions were observed in the product-ion spectra of [M + K](+) ions, including direct elimination of deoxyribose and HPO(3) from molecular ions. The fragmentation behavior of the [M + K](+) and [M + W](+) (W = Li, Na, Cs) adduct ions depend upon the sequence of bases, the interaction between alkali-metal ions and nucleobases, and the steric hindrance caused by bases.

Charge deep level transient spectroscopy study of 3 - 7 MeV/amu ion and fast neutron irradiation-induced changes in MOS structures

International Nuclear Information System (INIS)

Stano, J.; Skuratov, V.A.; Ziska, M.

2001-01-01

Radiation-induced changes in MOS capacitor structures irradiated with Bi (710 MeV), Kr (245 MeV), Ar (280, 155 MeV) ions and fast neutrons (E > 0.1 MeV) have been studied in view of Q-DLTS and C-V techniques. As was found, high energy ion and neutron irradiation enhance the induction of positive charge density in the oxide layer of MOS samples. The number of electrically active defects in this layer strongly decreases under dense electronic excitations. No dependence of vacancy-oxygen center concentration in silicon substrate normalized per number of displaced atoms by nuclear elastic collisions on projectile type have been observed

Surface modification of positive electrode materials for lithium-ion batteries

Energy Technology Data Exchange (ETDEWEB)

Julien, C.M., E-mail: Christian.Julien@upmc.fr [Sorbonne Universités, UPMC Univ. Paris 6, Physicochimie des Electrolytes et Nanosystèmes Interfaciaux (PHENIX), UMR 8234, 75005 Paris (France); Mauger, A. [Institut de Minéralogie de Physique des Matériaux et de Cosmochimie (IMPMC), UPMC Univ. Paris 6, 4 place Jussieu, 75005 Paris (France); Groult, H. [Sorbonne Universités, UPMC Univ. Paris 6, Physicochimie des Electrolytes et Nanosystèmes Interfaciaux (PHENIX), UMR 8234, 75005 Paris (France); Zaghib, K. [Energy Storage and Conversion, Research Institute of Hydro-Québec, Varennes, Québec J3X 1S1 (Canada)

2014-12-01

The advanced lithium-ion batteries are critically important for a wide range of applications, from portable electronics to electric vehicles. The research on their electrodes aims to increase the energy density and the power density, improve the calendar and the cycling life, without sacrificing the safety issues. A constant progress through the years has been obtained owing to the surface treatment of the particles, in particular the coating of the nanoparticles with a layer that protects the core region from side reactions with the electrolyte, prevents the loss of oxygen, and the dissolution of the metal ions in the electrolyte, or simply improve the conductivity of the powder. The purpose of the present work is to present the different surface modifications that have been tried for three families of positive electrodes: layered, spinel and olivine frameworks that are currently considered as promising materials. The role of the different coats used to improve either the surface conductivity, or the thermal stability, or the structural integrity is discussed. - Highlights: • Report the various surface modifications tried for the positive electrodes of Li-ion batteries. • The role of different coats used to improve the conductivity, or the thermal stability, or the structural integrity. • Improvement of electrochemical properties of electrodes after coating or surface treatment.

Electron excitation collision strengths for positive atomic ions: a collection of theoretical data

International Nuclear Information System (INIS)

Merts, A.L.; Mann, J.B.; Robb, W.D.; Magee, N.H. Jr.

1980-03-01

This report contains data on theoretical and experimental cross sections for electron impact excitation of positive atomic ions. It is an updated and corrected version of a preliminary manuscript which was used during an Atomic Data Workshop on Electron Excitation of Ions held at Los Alamos in November 1978. The current status of quantitative knowledge of collisional excitation collision strengths is shown for highly stripped ions where configuration mixing, relativistic and resonance effects may be important. The results show a reasonably satisfactory state for first-row isoelectronic ions and indicate that a considerable amount of work remains to be done for second-row and heavier ions

Ion induced x-ray emission

International Nuclear Information System (INIS)

Cohen, D.D.

1983-01-01

Three types of perturbation theory have been used to describe inner shell vacancy production by light to medium ion bombardment. Inclusion of Coulomb deflection and binding effects in the plane wave Born approximation is discussed. More recently this relativistic Coulomb deflection corrected perturbed stationary state theory has been extended to include energy loss effects. This ECPSSR theory is one of the most successful in predicting inner shell ionisation cross sections for both K and L shells, provided the projectile to target atomic number ratio is less than about 0.3 and, for the heavier ions, electron capture processes by the projectile are included

24 CFR 990.145 - Dwelling units with approved vacancies.

Science.gov (United States)

2010-04-01

... 24 Housing and Urban Development 4 2010-04-01 2010-04-01 false Dwelling units with approved vacancies. 990.145 Section 990.145 Housing and Urban Development Regulations Relating to Housing and Urban...; Computation of Eligible Unit Months § 990.145 Dwelling units with approved vacancies. (a) A PHA is eligible to...

Inner-shell vacancy production and multiple ionization effects in 0.1-1.75 MeV/u Mn, Fe, Co, Ni, Cu + Au, Bi collisions

Energy Technology Data Exchange (ETDEWEB)

Ciortea, C. E-mail: ciortea@tandem.nipne.ro; Piticu, I.; Dumitriu, D.E.; Fluerasu, D.; Enulescu, A.; Szilagyi, S.Z.; Enescu, S.E.; Gugiu, M.M.; Dumitrescu, T.A

2003-05-01

Vacancy production in 0.1-1.75 MeV/u Mn, Fe, Co, Ni, Cu + Au, Bi collisions has been studied by measuring integral inner-shell ionization cross-sections and mean outer-shell ionization probabilities at the Tandem accelerator of NIPNE, Bucharest. X-ray spectra induced by ion beams of Mn, Fe, Co, Ni and Cu impinging on thin solid-foil targets of Au and Bi have been measured. Total ionization cross-sections for the K-shell of the projectile and L{sub 3}-subshell of the target, as well as vacancy sharing probabilities, corrected for the effect of multiple ionization, are reported. The experimental results are discussed in terms of two model calculations.

Extended x-ray absorption fine structure spectroscopy and x-ray absorption near edge spectroscopy study of aliovalent doped ceria to correlate local structural changes with oxygen vacancies clustering

Energy Technology Data Exchange (ETDEWEB)

Shirbhate, S. C.; Acharya, S. A., E-mail: saha275@yahoo.com [Department of Physics, Rashtrasant Tukadoji Maharaj Nagpur University, Nagpur 440033 (India); Yadav, A. K. [Atomic and molecular Physics Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

2016-04-04

This study provides atomic scale insight to understand the role of aliovalent dopants on oxygen vacancies clustering and dissociation mechanism in ceria system in order to enhance the performance of oxy-ion conductor. Dopants induced microscale changes in ceria are probed by extended X-ray absorption fine structure spectroscopy, X-ray absorption near edge spectra, and Raman spectroscopy. The results are explored to establish a correlation between atomic level structural changes (coordination number, interatomic spacing) → formation of dimer and trimer type cation-oxygen vacancies defect complex (intrinsic and extrinsic) → dissociation of oxygen vacancies from defect cluster → ionic conductivity temperature. It is a strategic approach to understand key physics of ionic conductivity mechanism in order to reduce operating temperature of electrolytes for intermediate temperature (300–450 °C) electrochemical devices for the first time.

X-ray trace element analysis with positive ion beams

International Nuclear Information System (INIS)

Davis, R.H.

1973-01-01

A new trace element analysis having the advantage that many elements may be detected in a single measurement, based on positive charged particle induced X-ray florescence and on the production of X-rays by heavy ions, is described. Because of the large cross-sections for the production of discrete X-ray and the low yield of continuum radiation, positive charged particle X-ray florescence is a competitive, fast, analytic tool. In the experiment a beam of positive charged particles from an accelerator was directed toward a target. X-rays induced by the bombardment were detected by a Si(Li) detector the ouput from which was amplified and sorted in a multichannel analyzer. For rapid data handling and analysis, the multichannel analyzer or ADC unit was connected to an on-line computer. A large variety of targets prepared in collaboration with the oceanographers have been studied and spectra obtained for different particles having the same velocity are presented to show that the yield of discrete X-rays increases at least as rapidly as Z 2 . While protons of several MeV appear to be already competitive further advantage may be gained by heavy ions at lower energies since the continuum is reduced while the peak ''signals'' retain strength due to the Z 2 dependence. (S.B.)

7 CFR 1210.324 - Vacancies.

Science.gov (United States)

2010-01-01

... Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE WATERMELON RESEARCH AND PROMOTION PLAN Watermelon Research and Promotion Plan National Watermelon Promotion Board § 1210.324 Vacancies...

Migration mechanisms and diffusion barriers of vacancies in Ga2O3

Science.gov (United States)

Kyrtsos, Alexandros; Matsubara, Masahiko; Bellotti, Enrico

2017-06-01

We employ the nudged elastic band and the dimer methods within the standard density functional theory (DFT) formalism to study the migration of the oxygen and gallium vacancies in the monoclinic structure of β -Ga2O3 . We identify all the first nearest neighbor paths and calculate the migration barriers for the diffusion of the oxygen and gallium vacancies. We also identify the metastable sites of the gallium vacancies which are critical for the diffusion of the gallium atoms. The migration barriers for the diffusion of the gallium vacancies are lower than the migration barriers for oxygen vacancies by 1 eV on average, suggesting that the gallium vacancies are mobile at lower temperatures. Using the calculated migration barriers we estimate the annealing temperature of these defects within the harmonic transition state theory formalism, finding excellent agreement with the observed experimental annealing temperatures. Finally, we suggest the existence of percolation paths which enable the migration of the species without utilizing all the migration paths of the crystal.

Vacancy-rearrangement theory in the first Magnus approximation

International Nuclear Information System (INIS)

Becker, R.L.

1984-01-01

In the present paper we employ the first Magnus approximation (M1A), a unitarized Born approximation, in semiclassical collision theory. We have found previously that the M1A gives a substantial improvement over the first Born approximation (B1A) and can give a good approximation to a full coupled channels calculation of the mean L-shell vacancy probability per electron, p/sub L/, when the L-vacancies are accompanied by a K-shell vacancy (p/sub L/ is obtained experimentally from measurements of K/sub α/-satellite intensities). For sufficiently strong projectile-electron interactions (sufficiently large Z/sub p/ or small v) the M1A ceases to reproduce the coupled channels results, but it is accurate over a much wider range of Z/sub p/ and v than the B1A. 27 references

Beam position monitor R&D for keV ion beams

CERN Document Server

Naveed, S; Nosych, A; Søby,L

2013-01-01

Beams of cooled antiprotons at keV energies shall be provided by the Ultra-low energy Storage Ring (USR) at the Facility for Low energy Antiproton and Ion Research (FLAIR) and the Extra Low ENergy Antiproton ring (ELENA) at CERN's Antiproton Decelerator (AD) facility. Both storage rings put challenging demands on the beam position monitoring (BPM) system as their capacitive pick-ups should be capable of determining the beam position of beams at low intensities and low velocities, close to the noise level of state-of-the-art electronics. In this contribution we describe the design and anticipated performance of BPMs for low-energy ion beams with a focus on the ELENA orbit measurement systems. We also present the particular challenges encountered in the numerical simulation of pickup response at very low beta values. Finally, we provide an outlook on how the implementation of faster algorithms for the simulation of BPM characteristics could potentially help speed up such studies considerably.

Interaction of light with the ZnO surface: Photon induced oxygen “breathing,” oxygen vacancies, persistent photoconductivity, and persistent photovoltage

International Nuclear Information System (INIS)

Gurwitz, Ron; Cohen, Rotem; Shalish, Ilan

2014-01-01

ZnO surfaces adsorb oxygen in the dark and emit CO 2 when exposed to white light, reminiscent of the lungs of living creatures. We find that this exchange of oxygen with the ambient affects the integrity of the ZnO surface. Thus, it forms a basis for several interesting surface phenomena in ZnO, such as photoconductivity, photovoltage, and gas sensing, and has a role in ZnO electrical conduction. Using x-ray photoelectron spectroscopy on ZnO nanowires, we observed a decomposition of ZnO under white light and formation of oxygen-depleted surface, which explains photoconductivity by the electron donation of oxygen vacancies. Our findings suggest that the observed decomposition of the ZnO lattice may only take place due to photon-induced reduction of ZnO by carbon containing molecules (or carbo-photonic reduction), possibly from the ambient gas, accounting in a consistent way for both the reduced demands on the energy required for decomposition and for the observed emission of lattice oxygen in the form of CO 2 . The formation of oxygen-vacancy rich surface is suggested to induce surface delta doping, causing accumulation of electrons at the surface, which accounts for both the increase in conductivity and the flattening of the energy bands. Using surface photovoltage spectroscopy in ultra high vacuum, we monitored changes in the deep level spectrum. We observe a wide optical transition from a deep acceptor to the conduction band, which energy position coincides with the position of the so called “green luminescence” in ZnO. This green transition disappears with the formation of surface oxygen vacancies. Since the oxygen vacancies are donors, while the green transition involves surface acceptors, the results suggest that the initial emission of oxygen originates at the defect sites of the latter, thereby eliminating each other. This suggests that the green transition originates at surface Zn vacancy acceptors. Removing an oxygen atom from a Zn vacancy completes

Interaction of light with the ZnO surface: Photon induced oxygen “breathing,” oxygen vacancies, persistent photoconductivity, and persistent photovoltage

Energy Technology Data Exchange (ETDEWEB)

Gurwitz, Ron; Cohen, Rotem; Shalish, Ilan, E-mail: shalish@ee.bgu.ac.il [Ben Gurion University, Beer Sheva 84105 (Israel)

2014-01-21

ZnO surfaces adsorb oxygen in the dark and emit CO{sub 2} when exposed to white light, reminiscent of the lungs of living creatures. We find that this exchange of oxygen with the ambient affects the integrity of the ZnO surface. Thus, it forms a basis for several interesting surface phenomena in ZnO, such as photoconductivity, photovoltage, and gas sensing, and has a role in ZnO electrical conduction. Using x-ray photoelectron spectroscopy on ZnO nanowires, we observed a decomposition of ZnO under white light and formation of oxygen-depleted surface, which explains photoconductivity by the electron donation of oxygen vacancies. Our findings suggest that the observed decomposition of the ZnO lattice may only take place due to photon-induced reduction of ZnO by carbon containing molecules (or carbo-photonic reduction), possibly from the ambient gas, accounting in a consistent way for both the reduced demands on the energy required for decomposition and for the observed emission of lattice oxygen in the form of CO{sub 2}. The formation of oxygen-vacancy rich surface is suggested to induce surface delta doping, causing accumulation of electrons at the surface, which accounts for both the increase in conductivity and the flattening of the energy bands. Using surface photovoltage spectroscopy in ultra high vacuum, we monitored changes in the deep level spectrum. We observe a wide optical transition from a deep acceptor to the conduction band, which energy position coincides with the position of the so called “green luminescence” in ZnO. This green transition disappears with the formation of surface oxygen vacancies. Since the oxygen vacancies are donors, while the green transition involves surface acceptors, the results suggest that the initial emission of oxygen originates at the defect sites of the latter, thereby eliminating each other. This suggests that the green transition originates at surface Zn vacancy acceptors. Removing an oxygen atom from a Zn vacancy

Zn vacancy-donor impurity complexes in ZnO

Science.gov (United States)

Frodason, Y. K.; Johansen, K. M.; Bjørheim, T. S.; Svensson, B. G.; Alkauskas, A.

2018-03-01

Results from hybrid density functional theory calculations on the thermodynamic stability and optical properties of the Zn vacancy (VZn) complexed with common donor impurities in ZnO are reported. Complexing VZn with donors successively removes its charge-state transition levels in the band gap, starting from the most negative one. Interestingly, the presence of a donor leads only to modest shifts in the positions of the VZn charge-state transition levels, the sign and magnitude of which can be interpreted from a polaron energetics model by taking hole-donor repulsion into account. By employing a one-dimensional configuration coordinate model, luminescence lineshapes and positions were calculated. Due to the aforementioned effects, the isolated VZn gradually changes from a mainly nonradiative defect with transitions in the infrared region in n -type material, to a radiative one with broad emission in the visible range when complexed with shallow donors.

Characterisation and modelling of vacancy dynamics in Ni–Mn–Ga ferromagnetic shape memory alloys

Energy Technology Data Exchange (ETDEWEB)

Merida, D., E-mail: david.merida@ehu.es [Fisika Aplikatua II Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); Elektrizitate eta Elektronika Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); García, J.A. [Fisika Aplikatua II Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain); BC Materials (Basque Centre for Materials, Application and Nanostructures), 48040 Leioa (Spain); Sánchez-Alarcos, V. [Departamento de Física, Universidad Pública de Navarra, Campus de Arrosadia, 31006 Pamplona (Spain); Pérez-Landazábal, J.I.; Recarte, V. [Departamento de Física, Universidad Pública de Navarra, Campus de Arrosadia, 31006 Pamplona (Spain); Institute for Advanced Materials (INAMAT), Universidad Pública de Navarra, Campus de Arrosadía, 31006 Pamplona (Spain); Plazaola, F. [Elektrizitate eta Elektronika Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao (Spain)

2015-08-05

Highlights: • We study the dynamics of vacancies for three different Ni–Mn–Ga alloy samples. • The formation and migration energies have been obtained experimentally. • The entropic factor and the distance a vacancy has to reach a sink are measured. • We present a theoretical model to explain the dynamics of vacancies. • Results are applicable for any thermal treatment and extensible to other alloys. - Abstract: The dynamics of vacancies in Ni–Mn–Ga shape memory alloys has been studied by positron annihilation lifetime spectroscopy. The temperature evolution of the vacancy concentration for three different Ni–Mn–Ga samples, two polycrystalline and one monocrystalline, have been determined. The formation and migration energies and the entropic factors are quite similar in all cases, but vary slightly according to composition. However, the number of jumps a vacancy has to overtake to reach a sink is five times higher in the single crystal. This is an expected result, due to the role that surfaces and grain boundaries should play in balancing the vacancy concentration. In all cases, the initial vacancy concentration for the samples quenched from 1173 K lies between 1000 ppm and 2000 ppm. A phenomenological model able to explain the dynamics of vacancies has been developed in terms of the previous parameters. The model can reproduce the vacancy dynamics for any different kind of thermal history and can be easily extended to other alloys.

AC impedance electrochemical modeling of lithium-ion positive electrodes

International Nuclear Information System (INIS)

Dees, D.; Gunen, E.; Abraham, D.; Jansen, A.; Prakash, J.

2004-01-01

Under Department of Energy's Advanced Technology Development Program,various analytical diagnostic studies are being carried out to examine the lithium-ion battery technology for hybrid electric vehicle applications, and a series of electrochemical studies are being conducted to examine the performance of these batteries. An electrochemical model was developed to associate changes that were observed in the post-test analytical diagnostic studies with the electrochemical performance loss during testing of lithium ion batteries. While both electrodes in the lithium-ion cell have been studied using a similar electrochemical model, the discussion here is limited to modeling of the positive electrode. The positive electrode under study has a composite structure made of a layered nickel oxide (LiNi 0.8 Co 0.15 Al 0.05 O 2 ) active material, a carbon black and graphite additive for distributing current, and a PVDF binder all on an aluminum current collector. The electrolyte is 1.2M LiPF 6 dissolved in a mixture of EC and EMC and a Celgard micro-porous membrane is used as the separator. Planar test cells (positive/separator/negative) were constructed with a special fixture and two separator membranes that allowed the placement of a micro-reference electrode between the separator membranes (1). Electrochemical studies including AC impedance spectroscopy were then conducted on the individual electrodes to examine the performance and ageing effects in the cell. The model was developed by following the work of Professor Newman at Berkeley (2). The solid electrolyte interface (SEI) region, based on post-test analytical results, was assumed to be a film on the oxide and an oxide layer at the surface of the oxide. A double layer capacity was added in parallel with the Butler-Volmer kinetic expression. The pertinent reaction, thermodynamic, and transport equations were linearized for a small sinusoidal perturbation (3). The resulting system of differential equations was solved

Measurements of Positively Charged Ions in Premixed Methane-Oxygen Atmospheric Flames

KAUST Repository

Alquaity, Awad

2016-08-22

Cations and anions are formed as a result of chemi-ionization processes in combustion systems. Electric fields can be applied to reduce emissions and improve combustion efficiency by active control of the combustion process. Detailed flame ion chemistry models are needed to understand and predict the effect of external electric fields on combustion plasmas. In this work, a molecular beam mass spectrometer (MBMS) is utilized to measure ion concentration profiles in premixed methane–oxygen argon burner-stabilized atmospheric flames. Lean and stoichiometric flames are considered to assess the dependence of ion chemistry on flame stoichiometry. Relative ion concentration profiles are compared with numerical simulations using various temperature profiles, and good qualitative agreement was observed for the stoichiometric flame. However, for the lean flame, numerical simulations misrepresent the spatial distribution of selected ions greatly. Three modifications are suggested to enhance the ion mechanism and improve the agreement between experiments and simulations. The first two modifications comprise the addition of anion detachment reactions to increase anion recombination at low temperatures. The third modification involves restoring a detachment reaction to its original irreversible form. To our knowledge, this work presents the first detailed measurements of cations and flame temperature in canonical methane–oxygen-argon atmospheric flat flames. The positive ion profiles reported here may be useful to validate and improve ion chemistry models for methane-oxygen flames.

Beyond the Cahn-Hilliard equation: a vacancy-based kinetic theory

International Nuclear Information System (INIS)

Nastar, M.

2011-01-01

A Self-Consistent Mean Field (SCMF) kinetic theory including an explicit description of the vacancy diffusion mechanism is developed. The present theory goes beyond the usual local equilibrium hypothesis. It is applied to the study of the early time spinodal decomposition in alloys. The resulting analytical expression of the structure function highlights the contribution of the vacancy diffusion mechanism. Instead of the single amplification rate of the Cahn-Hillard linear theory, the linearized SCMF kinetic equations involve three constant rates, first one describing the vacancy relaxation kinetics, second one related to the kinetic coupling between local concentrations and pair correlations and the third one representing the spinodal amplification rate. Starting from the same vacancy diffusion model, we perform kinetic Monte Carlo simulations of a Body Centered Cubic (BCC) demixting alloy. The resulting spherically averaged structure function is compared to the SCMF predictions. Both qualitative and quantitative agreements are satisfying. (authors)

Clustering and segregation of small vacancy clusters near tungsten (0 0 1) surface

Science.gov (United States)

Duan, Guohua; Li, Xiangyan; Xu, Yichun; Zhang, Yange; Jiang, Yan; Hao, Congyu; Liu, C. S.; Fang, Q. F.; Chen, Jun-Ling; Luo, G.-N.; Wang, Zhiguang

2018-01-01

Nanoporous metals have been shown to exhibit radiation-tolerance due to the trapping of the defects by the surface. However, the behavior of vacancy clusters near the surface is not clear which involves the competition between the self-trapping and segregation of small vacancy clusters (Vn) nearby the surface. In this study, we investigated the energetic and kinetic properties of small vacancy clusters near tungsten (0 0 1) surface by combining molecular statics (MS) calculations and object Kinetic Monte Carlo (OKMC) simulations. Results show that vacancies could be clustered with the reduced formation energy and migration energy of the single vacancy around a cluster as the respective energetic and kinetic driving forces. The small cluster has a migration energy barrier comparable to that for the single vacancy; the migration energy barriers for V1-5 and V7 are 1.80, 1.94, 2.17, 2.78, 3.12 and 3.11 eV, respectively. Clusters and become unstable near surface (0 0 1) and tend to dissociate into the surface. At the operation temperature of 1000 K, the single vacancy, V2, 2 V 3 V3 and V4 were observed to segregate to the surface within a time of one hour. Meanwhile, larger clusters survived near the surface, which could serve as nucleating center for voids near the surface. Our results suggest that under a low radiation dose, surface (0 0 1) could act as a sink for small vacancy clusters, alleviating defect accumulation in the material under a low radiation dose. We also obtained several empirical expressions for the vacancy cluster formation energy, binding energy, and trapping radius as a function of the number of vacancies in the cluster.

IGUN-A program for the simulation of positive ion extraction including magnetic fields

International Nuclear Information System (INIS)

Becker, R.; Herrmannsfeldt, W.B.

1992-01-01

IGUN is a program for the simulation of positive ion extraction from plasmas. It is based on the well known program EGUN for the calculation of electron and ion trajectories in electron guns and lenses. The mathematical treatment of the plasma sheath is based on a simple analytical model, which provides a numerically stable calculation of the sheath potentials. In contrast to other ion extraction programs, IGUN is able to determine the extracted ion current in succeeding cycles of iteration by itself. However, it is also possible to set values of current, plasma density, or ion current density. Either axisymmetric or rectangular coordinates can be used, including axisymmetric or transverse magnetic fields

igun - A program for the simulation of positive ion extraction including magnetic fields

Science.gov (United States)

Becker, R.; Herrmannsfeldt, W. B.

1992-04-01

igun is a program for the simulation of positive ion extraction from plasmas. It is based on the well known program egun for the calculation of electron and ion trajectories in electron guns and lenses. The mathematical treatment of the plasma sheath is based on a simple analytical model, which provides a numerically stable calculation of the sheath potentials. In contrast to other ion extraction programs, igun is able to determine the extracted ion current in succeeding cycles of iteration by itself. However, it is also possible to set values of current, plasma density, or ion current density. Either axisymmetric or rectangular coordinates can be used, including axisymmetric or transverse magnetic fields.

Synchrotron-radiation experiments with recoil ions

International Nuclear Information System (INIS)

Levin, J.C.

1989-01-01

Studies of atoms, ions and molecules with synchrotron radiation have generally focused on measurements of properties of the electrons ejected during, or after, the photoionization process. Much can also be learned, however, about the atomic or molecular relaxation process by studies of the residual ions or molecular fragments following inner-shell photoionization. Measurements are reported of mean kinetic energies of highly charged argon, krypton, and xenon recoil ions produced by vacancy cascades following inner-shell photoionization using white and monochromatic synchrotron x radiation. Energies are much lower than for the same charge-state ions produced by charged-particle impact. The results may be applicable to design of future angle-resolved ion-atom collision experiments. Photoion charge distributions are presented and compared with other measurements and calculations. Related experiments with synchrotron-radiation produced recoil ion, including photoionization of stored ions and measurement of shakeoff in near-threshold excitation, are briefly discussed. 24 refs., 6 figs., 1 tab

Dependence of ion beam current on position of mobile plate tuner in multi-frequencies microwaves electron cyclotron resonance ion source

International Nuclear Information System (INIS)

Kurisu, Yosuke; Kiriyama, Ryutaro; Takenaka, Tomoya; Nozaki, Dai; Sato, Fuminobu; Kato, Yushi; Iida, Toshiyuki

2012-01-01

We are constructing a tandem-type electron cyclotron resonance ion source (ECRIS). The first stage of this can supply 2.45 GHz and 11-13 GHz microwaves to plasma chamber individually and simultaneously. We optimize the beam current I FC by the mobile plate tuner. The I FC is affected by the position of the mobile plate tuner in the chamber as like a circular cavity resonator. We aim to clarify the relation between the I FC and the ion saturation current in the ECRIS against the position of the mobile plate tuner. We obtained the result that the variation of the plasma density contributes largely to the variation of the I FC when we change the position of the mobile plate tuner.

7 CFR 1260.146 - Vacancies.

Science.gov (United States)

2010-01-01

... Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE BEEF PROMOTION AND RESEARCH Beef Promotion and Research Order Cattlemen's Beef Promotion and Research Board § 1260.146 Vacancies. To fill any...

7 CFR 1207.324 - Vacancies.

Science.gov (United States)

2010-01-01

... Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE POTATO RESEARCH AND PROMOTION PLAN Potato Research and Promotion Plan National Potato Promotion Board § 1207.324 Vacancies. To fill any...

Fracture of vacancy-defected carbon nanotubes and their embedded nanocomposites

International Nuclear Information System (INIS)

Xiao Shaoping; Hou Wenyi

2006-01-01

In this paper, we investigate effects of vacancy defects on fracture of carbon nanotubes and carbon nanotube/aluminum composites. Our studies show that even a one-atom vacancy defect can dramatically reduce the failure stresses and strains of carbon nanotubes. Consequently, nanocomposites, in which vacancy-defected nanotubes are embedded, exhibit different characteristics from those in which pristine nanotubes are embedded. It has been found that defected nanotubes with a small volume fraction cannot reinforce but instead weaken nanocomposite materials. Although a large volume fraction of defected nanotubes can slightly increase the failure stresses of nanocomposites, the failure strains of nanocomposites are always decreased

Origin of Nanobubbles Electrochemically Formed in a Magnetic Field: Ionic Vacancy Production in Electrode Reaction

Science.gov (United States)

Aogaki, Ryoichi; Sugiyama, Atsushi; Miura, Makoto; Oshikiri, Yoshinobu; Miura, Miki; Morimoto, Ryoichi; Takagi, Satoshi; Mogi, Iwao; Yamauchi, Yusuke

2016-07-01

As a process complementing conventional electrode reactions, ionic vacancy production in electrode reaction was theoretically examined; whether reaction is anodic or cathodic, based on the momentum conservation by Newton’s second law of motion, electron transfer necessarily leads to the emission of original embryo vacancies, and dielectric polarization endows to them the same electric charge as trans- ferred in the reaction. Then, the emitted embryo vacancies immediately receive the thermal relaxation of solution particles to develop steady-state vacancies. After the vacancy production, nanobubbles are created by the collision of the vacancies in a vertical magnetic field.

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

Impurity decoration of native vacancies in Ga and N sublattices of gallium nitride

OpenAIRE

Hautakangas, Sami

2005-01-01

The effects of impurity atoms as well as various growth methods to the formation of vacancy type defects in gallium nitride (GaN) have been studied by positron annihilation spectroscopy. It is shown that vacancy defects are formed in Ga or N sublattices depending on the doping of the material. Vacancies are decorated with impurity atoms leading to the compensation of the free carriers of the samples. In addition, the vacancy clusters are found to be present in significant concentrations in n-...

Effects of high vacancy concentrations on the magnetic properties of La1-xMn1-yO3 (0.02⩽x, y⩽0.13)

Science.gov (United States)

de Silva, P. S. I. P. N.; Richards, F. M.; Cohen, L. F.; Alonso, J. A.; Martínez-Lope, M. J.; Casais, M. T.; Thomas, K. A.; MacManus-Driscoll, J. L.

1998-01-01

It has been found that the synthesis conditions and subsequent annealing treatments can significantly change the magnetic and transport behavior of the colossal magnetoresistive materials of the general formula La1-zAzMnO3, where A is a divalent ion. In order to clarify the role of vacancies within this structure, resistivity and magnetization measurements have been carried out on a series of samples derived from the parent compound LaMnO3, with La and Mn vacancies introduced by systematically varying the oxygen annealing conditions. Previous studies have shown that for a given carrier concentration, the Curie temperature of the paramagnetic to ferromagnetic transition (Tc) increases as the tolerance factor of the perovskite structure increases and then begins to decrease slowly for even higher tolerance factors. Generally, Tc also increases with the Mn4+ content, consistent with a double exchange mechanism responsible for ferromagnetism. In this study Tc was found to decrease as the vacancy concentration (and therefore the Mn4+ concentration) and tolerance factor both increase. The magnetic and transport data are discussed in the light of structural information obtained from neutron diffraction studies. In the present study it is found that La and Mn vacancies play a significant role in determining the physical properties of these materials: for high vacancy concentrations (x,y⩾0.080) the magnetic properties are analogous to those of spin glasses associated with disorder and frustration. Semiconductorlike resistivity was observed for all samples at all temperatures.

Ga vacancy induced ferromagnetism enhancement and electronic structures of RE-doped GaN

International Nuclear Information System (INIS)

Zhong Guohua; Zhang Kang; He Fan; Ma Xuhang; Lu Lanlan; Liu Zhuang; Yang Chunlei

2012-01-01

Because of their possible applications in spintronic and optoelectronic devices, GaN dilute magnetic semiconductors (DMSs) doped by rare-earth (RE) elements have attracted much attention since the high Curie temperature was obtained in RE-doped GaN DMSs and a colossal magnetic moment was observed in the Gd-doped GaN thin film. We have systemically studied the GaN DMSs doped by RE elements (La, Ce-Yb) using the full-potential linearized augmented plane wave method within the framework of density functional theory and adding the considerations of the electronic correlation and the spin-orbital coupling effects. We have studied the electronic structures of DMSs, especially for the contribution from f electrons. The origin of magnetism, magnetic interaction and the possible mechanism of the colossal magnetic moment were explored. We found that, for materials containing f electrons, electronic correlation was usually strong and the spin-orbital coupling was sometimes crucial in determining the magnetic ground state. It was found that GaN doped by La was non-magnetic. GaN doped by Ce, Nd, Pm, Eu, Gd, Tb and Tm are stabilized at antiferromagnetic phase, while GaN doped by other RE elements show strong ferromagnetism which is suitable materials for spintronic devices. Moreover, we have identified that the observed large enhancement of magnetic moment in GaN is mainly caused by Ga vacancies (3.0μB per Ga vacancy), instead of the spin polarization by magnetic ions or originating from N vacancies. Various defects, such as substitutional Mg for Ga, O for N under the RE doping were found to bring a reduction of ferromagnetism. In addition, intermediate bands were observed in some systems of GaN:RE and GaN with intrinsic defects, which possibly opens the potential application of RE-doped semiconductors in the third generation high efficiency photovoltaic devices.

Mechanism of vacancy formation induced by hydrogen in tungsten

Directory of Open Access Journals (Sweden)

Yi-Nan Liu

2013-12-01

Full Text Available We report a hydrogen induced vacancy formation mechanism in tungsten based on classical molecular dynamics simulations. We demonstrate the vacancy formation in tungsten due to the presence of hydrogen associated directly with a stable hexagonal self-interstitial cluster as well as a linear crowdion. The stability of different self-interstitial structures has been further studied and it is particularly shown that hydrogen plays a crucial role in determining the configuration of SIAs, in which the hexagonal cluster structure is preferred. Energetic analysis has been carried out to prove that the formation of SIA clusters facilitates the formation of vacancies. Such a mechanism contributes to the understanding of the early stage of the hydrogen blistering in tungsten under a fusion reactor environment.

Control of secondary electrons from ion beam impact using a positive potential electrode

Energy Technology Data Exchange (ETDEWEB)

Crowley, T. P., E-mail: tpcrowley@xanthotechnologies.com; Demers, D. R.; Fimognari, P. J. [Xantho Technologies, LLC, Madison, Wisconsin 53705 (United States)

2016-11-15

Secondary electrons emitted when an ion beam impacts a detector can amplify the ion beam signal, but also introduce errors if electrons from one detector propagate to another. A potassium ion beam and a detector comprised of ten impact wires, four split-plates, and a pair of biased electrodes were used to demonstrate that a low-voltage, positive electrode can be used to maintain the beneficial amplification effect while greatly reducing the error introduced from the electrons traveling between detector elements.

Vacancies and atomic processes in intermetallics - From crystals to quasicrystals and bulk metallic glasses

Energy Technology Data Exchange (ETDEWEB)

Schaefer, Hans-Eckhardt [Institute of Theoretical and Applied Physics, Stuttgart University, Pfaffenwaldring 57, 70569 Stuttgart (Germany); Baier, Falko [Voith Turbo Comp., Alexanderstr. 2, 89552 Heidenheim (Germany); Mueller, Markus A. [GFT Technologies A. G., Filderhauptstr. 142, 70599 Stuttgart (Germany); Reichle, Klaus J. [Philipp-Matthaeus-Hahn School, Jakob-Beutter-Str. 15, 72336 Balingen (Germany); Reimann, Klaus [NXP Semiconductors, Central Research and Development, High Tech Campus 4, 5656 AE Eindhoven (Netherlands); Rempel, Andrey A. [Institute of Solid State Chemistry, Russian Academy of Sciences, Ul. Pervomaiskaya 91, 620041 Ekaterinburg (Russian Federation); Sato, Kiminori [Tokyo Gakugei University, Nukuikita 4-1-1, Koganei, Tokyo 184-8501 (Japan); Ye, Feng [State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, 30 Xue Yuan Road, Beijing 100083 (China); Zhang, Xiangyi [Yanshan University, Qinhuangdao 066004 (China); Sprengel, Wolfgang [Institute of Materials Physics, Graz University of Technology, Petersgasse 16, 8010 Graz (Austria)

2011-10-15

A review is given on atomic vacancies in intermetallic compounds. The intermetallic compounds cover crystalline, quasicrystalline, and bulk metallic glass (BMG) structures. Vacancies can be specifically characterized by their positron lifetimes, by the coincident measurement of the Doppler broadening of the two quanta emitted by positron-electron annihilation, or by time-differential dilatometry. By these techniques, high concentrations and low mobilities of thermal vacancies were found in open-structured B2 intermetallics such as FeAl or NiAl, whereas the concentrations of vacancies are low and their mobilities high in close-packed structure as, e.g., L1{sub 2}-Ni{sub 3}Al. The activation volumes of vacancy formation and migration are determined by high-pressure experiments. The favorable sublattice for vacancy formation is found to be the majority sublattice in Fe{sub 61}Al{sub 39} and in MoSi{sub 2}. In the icosahedral quasicrystal Al{sub 70}Pd{sub 21}Mn{sub 9} the thermal vacancy concentration is low, whereas in the BMG Zr{sub 57}Cu{sub 15.4}Ni{sub 12.6}Nb{sub 3}Al{sub 10} thermal vacancies are found in high concentrations with low mobilities. This may determine the basic mechanisms of the glass transition. Making use of the experimentally determined vacancy data, the main features of atomic diffusion studies in crystalline intermetallics, in quasicrystals, and in BMGs can be understood. Manfred Faehnle and his group have substantially contributed to the theoretical understanding of vacancies and diffusion mechanisms in intermetallics. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

7 CFR 1280.205 - Vacancies.

Science.gov (United States)

2010-01-01

... 7 Agriculture 10 2010-01-01 2010-01-01 false Vacancies. 1280.205 Section 1280.205 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS... INFORMATION ORDER Lamb Promotion, Research, and Information Order Lamb Promotion, Research, and Information...

7 CFR 1215.25 - Vacancies.

Science.gov (United States)

2010-01-01

... 7 Agriculture 10 2010-01-01 2010-01-01 false Vacancies. 1215.25 Section 1215.25 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS... CONSUMER INFORMATION Popcorn Promotion, Research, and Consumer Information Order Popcorn Board § 1215.25...

Evaluation of the energetics of copper-vacancy clusters in Fe

Energy Technology Data Exchange (ETDEWEB)

Morishita, Kazunori, E-mail: morishita@iae.kyoto-u.ac.jp; Nakasuji, Toshiki; Ruan, Xiaoyong

2017-02-15

Highlights: • Thermodynamics evaluation of the nucleation process of copper-vacancy clusters in Fe is performed. • Nucleation free energy of copper-vacancy clusters in Fe is formulated. • With this energetics, two different nucleation paths of clusters are found as a function of the damage rate. - Abstract: A theoretical study is conducted to evaluate the nucleation free energy of copper-vacancy clusters in Fe as a function of the numbers of copper atoms and of vacancies in a cluster. Using this free energy value, cluster nucleation processes during irradiation are investigated. The results clearly show that there are two different types of cluster nucleation paths on the free energy surface; one is the formation of empty voids by jumping over the ridge of the free energy surface, and the other corresponds to a path for the formation of copper clusters by going around the ridge. The dependence of easy nucleation paths on the damage rate is discussed.

Investigation of reordered (001) Au surfaces by positive ion channeling spectroscopy, LEED and AES

International Nuclear Information System (INIS)

Appleton, B.R.; Noggle, T.S.; Miller, J.W.; Schow, O.E. III; Zehner, D.M.; Jenkins, L.H.; Barrett, J.H.

1974-01-01

As a consequence of the channeling phenomenon of positive ions in single crystals, the yield of ions Rutherford scattered from an oriented single crystal surface is dependent on the density of surface atoms exposed to the incident ion beam. Thus, the positive ion channeling spectroscopy (PICS) technique should provide a useful tool for studying reordered surfaces. This possibility was explored by examining the surfaces of epitaxially grown thin Au single crystals with the combined techniques of LEED-AES and PICS. The LEED and AES investigations showed that when the (001) surface was sputter cleaned in ultra-high vacuum, the normal (1 x 1) symmetry of the (001) surfaces reordered into a structure which gave a complex (5 x 20) LEED pattern. The yield and energy distributions of 1 MeV He ions scattered from the Au surfaces were used to determine the number of effective monolayers contributing to the normal and reordered surfaces. These combined measurements were used to characterize the nature of the reordered surface. The general applicability of the PICS technique for investigations of surface and near surface regions is discussed

Modeling of fuel retention in the pre-damaged tungsten with MeV W ions after exposure to D plasma

Directory of Open Access Journals (Sweden)

Zhenhou Wang

2017-12-01

Full Text Available Modeling of high-Z ion irradiated-induced damages on fuel retention inside tungsten (W material has been performed in this work. The upgraded Hydrogen Isotope Inventory Processes Code (HIIPC is applied to model the deuterium (D retention inside pre-damaged W during exposed to low-energy D flux, and the W is pre-irradiated by 20 MeV W-ion before exposed to D flux. Three types of trap, i.e. mono-vacancies, dislocations and grain boundary vacancies, are considered in the present model. The mono-vacancy defects induced by energetic W ions are calculated by SRIM code. First, the model is validated against the available experimental data under the same D flux exposure conditions, showing the reasonable agreement. Then, the effect of radiation-induced defects produced by pre-exposed energetic W-ion with different energy and fluence on the fuel retention are studied, confirming that the irradiation-induced traps play a dominated role on the fuel retention in the surface of the material (∼ micrometer. Finally, the effects of different type of defect, D fluence, and wall temperature on the fuel retention are discussed systemically, and these modeling results are in well agreement with the previous studies.

Hydrogen vacancies facilitate hydrogen transport kinetics in sodium hydride nanocrystallites

NARCIS (Netherlands)

Singh, S.; Eijt, S.W.H.

2008-01-01

We report ab initio calculations based on density-functional theory, of the vacancy-mediated hydrogen migration energy in bulk NaH and near the NaH(001) surface. The estimated rate of the vacancy mediated hydrogen transport, obtained within a hopping diffusion model, is consistent with the reaction

Two-photon decay of K-shell vacancy states in heavy atoms

International Nuclear Information System (INIS)

Ilakovac, K.; Uroic, M.; Majer, M.; Pasic, S.; Vukovic, B.

2006-01-01

Two-photon decay has been extensively studied in atomic, nuclear and particle physics since the 1930s when the problem of stability of the 2s state of the hydrogen atom emerged. Since then, many theoretical and experimental investigations have been made on hydrogen and one-electron (H-like) ions and on helium and two-electron (He-like) ions. The work on two-photon decay in many-electron systems involving inner shells started about 30 years ago and, in the meantime, two-photon decay of the K-shell vacancy state has been the subject of many theoretical and experimental studies. Experimental results have been obtained for 2s->1s and higher-state electron ->1s two-photon transitions in molybdenum, and for 2s -> 1s, 3s -> 1s, 3d -> 1s and 4sd -> 1s two-photon transitions in silver, xenon, hafnium and mercury. Nonrelativistic and relativistic calculations of the processes have been made. The relativistic calculations for transitions in molybdenum, silver and xenon atoms are in a reasonable agreement with the experimental results, but some problems remain to be solved. A review of investigations of two-photon transitions in atomic systems is presented

Role of positive ions on the surface production of negative ions in a fusion plasma reactor type negative ion source--Insights from a three dimensional particle-in-cell Monte Carlo collisions model

Science.gov (United States)

Fubiani, G.; Boeuf, J. P.

2013-11-01

Results from a 3D self-consistent Particle-In-Cell Monte Carlo Collisions (PIC MCC) model of a high power fusion-type negative ion source are presented for the first time. The model is used to calculate the plasma characteristics of the ITER prototype BATMAN ion source developed in Garching. Special emphasis is put on the production of negative ions on the plasma grid surface. The question of the relative roles of the impact of neutral hydrogen atoms and positive ions on the cesiated grid surface has attracted much attention recently and the 3D PIC MCC model is used to address this question. The results show that the production of negative ions by positive ion impact on the plasma grid is small with respect to the production by atomic hydrogen or deuterium bombardment (less than 10%).

Role of positive ions on the surface production of negative ions in a fusion plasma reactor type negative ion source—Insights from a three dimensional particle-in-cell Monte Carlo collisions model

International Nuclear Information System (INIS)

Fubiani, G.; Boeuf, J. P.

2013-01-01

Results from a 3D self-consistent Particle-In-Cell Monte Carlo Collisions (PIC MCC) model of a high power fusion-type negative ion source are presented for the first time. The model is used to calculate the plasma characteristics of the ITER prototype BATMAN ion source developed in Garching. Special emphasis is put on the production of negative ions on the plasma grid surface. The question of the relative roles of the impact of neutral hydrogen atoms and positive ions on the cesiated grid surface has attracted much attention recently and the 3D PIC MCC model is used to address this question. The results show that the production of negative ions by positive ion impact on the plasma grid is small with respect to the production by atomic hydrogen or deuterium bombardment (less than 10%)

Determination of the vacancy formation enthalpy for high purity Ni

International Nuclear Information System (INIS)

Lynn, K.G.; Snead, C.L. Jr.; Hurst, J.J.; Farrell, K.

1979-01-01

Positron-annihilation lifetime measurements have been made on Ni over a temperature range of 4.2 to 1700 K. We find a small change in the lifetime from 4.2 to 900 K indicating a very small thermal-expansion effect. A small precursor effect is observed before the onset of significant vacancy trapping. A monovacancy formation enthalpy of 1.54/sub +0.2//sup -0.1/ eV is extracted without taking divacancies into consideration in the analysis. No detrapping from mono-vacancies is observed even at the higher temperatures. The vacancy formation enthalpy extracted from the lifetime data is compared to values obtained by Doppler-broadening and angular-correlation techniques

Determination of the vacancy formation enthalpy for high purity Ni

International Nuclear Information System (INIS)

Lynn, K.G.; Snead, C.L. Jr.; Hurst, J.J.; Farrell, K.

1979-01-01

Positron-annihilation lifetime measurements have been made on Ni over a temperature range of 4.2 to 1700 K. We find a small change in the lifetime from 4.2 - 900 K indicating a very small thermal-expansion effect. A small precursor effect is observed before the onset of significant vacancy trapping. A monovacancy formation enthalpy of 1.54sub(+0.2)sup(-0.1) eV is extracted without taking divacancies into consideration in the analysis. No detrapping from mono-vacancies is observed even at the higher temperatures. The vacancy formation enthalpy extracted from the lifetime data is compared to values obtained by Doppler-broadening and angular-correlation techniques. (author)

Exchange and Dzyaloshinskii-Moriya interactions in bulk FeGe: Effects of atomic vacancies

Science.gov (United States)

Loh, G. C.; Gan, C. K.

2017-05-01

We examine the effects of atomic vacancies on the (1) spin interaction, and (2) electronic character in the cubic B20 chiral magnet FeGe. For the former, Heisenberg exchange and Dzyaloshinskii-Moriya (DM) interactions are studied. The latter is done via a particular Wannier flavor of the Hamiltonian in the form of maximally-localized Wannier functions (MLWFs). Using first-principles calculations based on full-potential linearized augmented plane-wave (FLAPW)-based density functional theory (DFT), the spin order of bulk FeGe, in its pristine form, and with a Fe (Fe75%Ge100%) or Ge vacancy (Fe100%Ge75%) is investigated. Despite the presence of vacancies, the ground state of FeGe remains helimagnetic, i.e. spin spirals in FeGe are fairly robust. The energetic stability of FeGe increases in the presence of the vacancies. The spiral size is increased by approximately 40%, suggesting that vacancies can be introduced to manipulate the chiral order. The vacancies lift the band degeneracy in the valence manifold of the Wannier-interpolated band structures. Only the spin-down Fermi surfaces are substantially different between the pristine and defective FeGe; it is electron-like in the pristine case, but largely hole-like in the defective ones. The Ge vacancy splits the Fermi surface more than the Fe vacancy. The Heisenberg exchange between nearest Fe pairs is ferromagnetic in pristine FeGe. This Fe-Fe interaction remains ferromagnetic, albeit a slight decrease in strength, in the presence of a Fe vacancy. In contrast, a Ge vacancy in FeGe induces anti-ferromagnetism between nearest Fe pairs. By including spin-orbit coupling effects, we find that the DM interaction of defective FeGe is reversed in sign, and it is more uniform in strength along the three highly symmetric directions, relative to that in pristine FeGe. All in all, the versatility of FeGe makes it an excellent functional material, especially in data storage and spintronics applications.

Valence and atomic size dependent exchange barriers in vacancy-mediated dopant diffusion

International Nuclear Information System (INIS)

Nelson, J.S.; Schultz, P.A.; Wright, A.F.

1998-01-01

First-principles pseudopotential calculations of dopant-vacancy exchange barriers indicate a strong dependency on dopant valence and atomic size, in contrast to current models of vacancy-mediated dopant diffusion. First-row elements (B, C, N) are found to have exchange barriers which are an order of magnitude larger than the assumed value of 0.3 eV (the Si vacancy migration energy). copyright 1998 American Institute of Physics

Correlated lifetimes of free paraexcitons and excitons trapped at oxygen vacancies in cuprous oxide

International Nuclear Information System (INIS)

Koirala, Sandhaya; Naka, Nobuko; Tanaka, Koichiro

2013-01-01

We have studied transients of luminescence due to free excitons and excitons trapped at oxygen vacancies in cuprous oxide. We find that both trapped and free paraexcitons have lifetime dependent on temperature and on the oxygen concentration. By using samples containing much less copper vacancies relative to oxygen vacancies, we find out the direct correlation between the free paraexciton lifetime and trapped exciton lifetime. - Highlights: ► We have investigated trapping of free excitons at oxygen vacancies in cuprous oxide. ► Lifetimes of free and trapped excitons exhibit correlative temperature dependence. ► Four-level model with the activation energy of 33 meV well explains the observation. ► Comparison is made using the four samples with different vacancy concentrations. ► We clarified the crucial role of the oxygen vacancy in shortening the lifetimes.

Prototyping of beam position monitor for medium energy beam transport section of RAON heavy ion accelerator

Energy Technology Data Exchange (ETDEWEB)

Jang, Hyojae, E-mail: lkcom@ibs.re.kr; Jin, Hyunchang; Jang, Ji-Ho; Hong, In-Seok [Rare Isotope Science Project, Institute for Basic Science, Daejeon (Korea, Republic of)

2016-02-15

A heavy ion accelerator, RAON is going to be built by Rare Isotope Science Project in Korea. Its target is to accelerate various stable ions such as uranium, proton, and xenon from electron cyclotron resonance ion source and some rare isotopes from isotope separation on-line. The beam shaping, charge selection, and modulation should be applied to the ions from these ion sources because RAON adopts a superconducting linear accelerator structure for beam acceleration. For such treatment, low energy beam transport, radio frequency quadrupole, and medium energy beam transport (MEBT) will be installed in injector part of RAON accelerator. Recently, development of a prototype of stripline beam position monitor (BPM) to measure the position of ion beams in MEBT section is under way. In this presentation, design of stripline, electromagnetic (EM) simulation results, and RF measurement test results obtained from the prototyped BPM will be described.

Detection of current-induced vacancies in thin aluminum endash copper lines using positrons

International Nuclear Information System (INIS)

Asoka-Kumar, P.; OBrien, K.; Lynn, K.G.; Simpson, P.J.; Rodbell, K.P.

1996-01-01

In situ depth-resolved positron annihilation spectroscopy (PAS) is used to show dynamic formation of vacancies in 1 μmx1 μm Al-0.5 wt% Cu lines under current flow. We show that the number of vacancies in these lines increases when a dc current (8x10 4 A/cm 2 ) is applied. This increase in vacancy concentration is substantially greater than that due to thermal vacancy generation alone (4x10 18 cm -3 versus 3x10 17 cm -3 ). Isothermal measurements (with no current flow) yield a vacancy formation energy of 0.60±0.02 eV. These results show that PAS can be used to examine the initial stages of interconnect damage due to electromigration. copyright 1996 American Institute of Physics

Role of oxygen vacancies in anodic TiO2 thin films

International Nuclear Information System (INIS)

Tit, N.; Halley, J.W.

1992-05-01

Defects play an important role in the electronic and optical properties of amorphous solids in general. Here we present both experimental and theoretical investigations on the nature and origin of defect states in anodic rutile TiO 2 thin films (of thickness 5nm to 20nm). There is experimental evidence that the observed gap state at 0.7eV below the edge of conduction-band is due to an oxygen vacancy. For this reason, oxygen vacancies are used in our model. A comparison of the calculated bulk-photoconductivity to photospectroscopy experiment reveals that the films have bulk-like transport properties. On the other hand a fit of the surface density of states to the scanning tunneling microscopy (STM) on the (001) surfaces has suggested a surface defect density of 5% of oxygen vacancies. To resolve this discrepancy, we calculated the dc-conductivity where localization effects are included. Our results show an impurity band formation at about p c =9% of oxygen vacancies. We concluded that the gap states seen in STM are localized and the oxygen vacancies are playing the role of trapping centers (deep levels) in the studied films. (author). 15 refs, 5 figs

Interactions between electrons in the field of a positive ion

International Nuclear Information System (INIS)

Heideman, A.G.M.; Eck, J. van.

1976-01-01

Recent studies on the (auto)ionization of atoms by means of electron-atom collisions reveal the existence of phenomena probably brought about by post-collision interactions in the vicinity of a positive ion. In this article, a review of the subject is given in relation to the research program of the Utrecht atomic physics group

First operational tests of the positive-ion injector for ATLAS

International Nuclear Information System (INIS)

Bollinger, L.M.; Den Hartog, P.K.; Pardo, R.C.

1989-01-01

This paper summarizes the status and first operational experience with the positive-ion injector for ATLAS. The new injector consists of an ECR ion source on a 350-kV platform, followed by a superconducting injector linac of a new kind. In Phase I of this project, the ECR source, voltage platform, bunching system, beam-transport system, and a 3-MV injector linac were completed and tested in early 1989 by a successful acceleration of an 40 Ar 12+ beam. Most of the new system operated as planned, and the longitudinal emittance of the 36-MeV beam out of the injector was measured to be only 5 π keV-ns, much smaller than the emittance for the present tandem injector. When completed in 1990, the final injector linac will be enlarged to 12 MV, enough to allow the original ATLAS linac to accelerate uranium ions up to 8 MeV/u. 8 refs., 2 figs

Superconducting low-velocity linac for the Argonne positive-ion injector

International Nuclear Information System (INIS)

Shepard, K.W.; Markovich, P.K.; Zinkann, G.P.; Clifft, B.; Benaroya, R.

1989-01-01

A low-velocity superconducting linac has been developed as part of a positive-ion injector system, which is replacing a 9 MV tandem as the injector for the ATLAS accelerator. The linac consists of an independently phased array of resonators, and is designed to accelerate various ions over a velocity range .008 < v/c < .06. The resonator array is formed of four different types of superconducting interdigital structures. The linac is being constructed in three phases, each of which will cover the full velocity range. Successive phases will increase the total accelerating potential and permit heavier ions to be accelerated. Assembly of the first phase was completed in early 1989. In initial tests with beam, a five-resonator array provided approximately 3.5 MV of accelerating potential and operated without difficulty for several hundred hours. The second phase is scheduled for completion in late 1989, and will increase the accelerating potential to more than 8 MV. 5 refs., 2 figs., 1 tab

Superconducting low-velocity linac for the Argonne positive-ion injector

Energy Technology Data Exchange (ETDEWEB)

Shepard, K.W.; Markovich, P.K.; Zinkann, G.P.; Clifft, B.; Benaroya, R.

1989-01-01

A low-velocity superconducting linac has been developed as part of a positive-ion injector system, which is replacing a 9 MV tandem as the injector for the ATLAS accelerator. The linac consists of an independently phased array of resonators, and is designed to accelerate various ions over a velocity range .008 < v/c < .06. The resonator array is formed of four different types of superconducting interdigital structures. The linac is being constructed in three phases, each of which will cover the full velocity range. Successive phases will increase the total accelerating potential and permit heavier ions to be accelerated. Assembly of the first phase was completed in early 1989. In initial tests with beam, a five-resonator array provided approximately 3.5 MV of accelerating potential and operated without difficulty for several hundred hours. The second phase is scheduled for completion in late 1989, and will increase the accelerating potential to more than 8 MV. 5 refs., 2 figs., 1 tab.

First operational tests of the positive-ion injector for ATLAS

Energy Technology Data Exchange (ETDEWEB)

Bollinger, L.M.; Den Hartog, P.K.; Pardo, R.C.; Shepard, K.W.; Benaroya, R.; Billquist, P.J.; Clifft, B.E.; Markovich, P.; Munson, F.H. Jr.; Nixon, J.M.

1989-01-01

This paper summarizes the status and first operational experience with the positive-ion injector for ATLAS. The new injector consists of an ECR ion source on a 350-kV platform, followed by a superconducting injector linac of a new kind. In Phase I of this project, the ECR source, voltage platform, bunching system, beam-transport system, and a 3-MV injector linac were completed and tested in early 1989 by a successful acceleration of an /sup 40/Ar/sup 12 +/ beam. Most of the new system operated as planned, and the longitudinal emittance of the 36-MeV beam out of the injector was measured to be only 5 ..pi.. keV-ns, much smaller than the emittance for the present tandem injector. When completed in 1990, the final injector linac will be enlarged to 12 MV, enough to allow the original ATLAS linac to accelerate uranium ions up to 8 MeV/u. 8 refs., 2 figs.

Understanding the presence of vacancy clusters in ZnO from a kinetic perspective

Science.gov (United States)

Bang, Junhyeok; Kim, Youg-Sung; Park, C. H.; Gao, F.; Zhang, S. B.

2014-06-01

Vacancy clusters have been observed in ZnO by positron-annihilation spectroscopy (PAS), but detailed mechanisms are unclear. This is because the clustering happens in non-equilibrium conditions, for which theoretical method has not been well established. Combining first-principles calculation and kinetic Monte Carlo simulation, we determine the roles of non-equilibrium kinetics on the vacancies clustering. We find that clustering starts with the formation of Zn and O vacancy pairs (VZn - Vo), which further grow by attracting additional mono-vacancies. At this stage, vacancy diffusivity becomes crucial: due to the larger diffusivity of VZn compared to VO, more VZn-abundant clusters are formed than VO-abundant clusters. The large dissociation energy barriers, e.g., over 2.5 eV for (VZn - Vo), suggest that, once formed, it is difficult for the clusters to dissociate. By promoting mono-vacancy diffusion, thermal annealing will increase the size of the clusters. As the PAS is insensitive to VO donor defects, our results suggest an interpretation of the experimental data that could not have been made without the in-depth calculations.

Photoionization and vacancy decay of endohedral atoms

International Nuclear Information System (INIS)

Amusia, M. Ya.

2007-01-01

We demonstrate the role played by the fullerenes shell in the photoionization and vacancy decay of endohedral atoms A-C 60 . It is shown, partly in the frame of a rather simple model that describes the fullerene shell, partly using only the assumption on the smallness of the atom A in comparison to the size of C 60 that it affects photoionization and the vacancy decay of A-C 60 profoundly. Namely, it leads to a number of new resonances in photoionization cross-section and other photoionization characteristics as well as strong modifications of the vacancy decay probabilities and to opening of new decay channels. We will discuss the problem of photon propagation through the C 60 shell and conclude that at any considered frequency ω, 0 ≤ ω ≤ 60 eV the C 60 enhances the incoming radiation. This shows non-metallic dielectric behavior of the 240 collectivized electrons in C 60 . We also discuss the effects of C 60 upon the fast electron inelastic scattering. The results obtained are valid qualitatively also for other than C 60 molecules, e.g. for C 70 or C 76

Photoionization and vacancy decay of endohedral atoms

Energy Technology Data Exchange (ETDEWEB)

Amusia, M. Ya. [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); A.F. Ioffe Physical-Technical Institute, St. Petersburg 194021 (Russian Federation)], E-mail: amusia@vms.huji.ac.il

2007-10-15

We demonstrate the role played by the fullerenes shell in the photoionization and vacancy decay of endohedral atoms A-C{sub 60}. It is shown, partly in the frame of a rather simple model that describes the fullerene shell, partly using only the assumption on the smallness of the atom A in comparison to the size of C{sub 60} that it affects photoionization and the vacancy decay of A-C{sub 60} profoundly. Namely, it leads to a number of new resonances in photoionization cross-section and other photoionization characteristics as well as strong modifications of the vacancy decay probabilities and to opening of new decay channels. We will discuss the problem of photon propagation through the C{sub 60} shell and conclude that at any considered frequency {omega}, 0 {<=} {omega} {<=} 60 eV the C{sub 60} enhances the incoming radiation. This shows non-metallic dielectric behavior of the 240 collectivized electrons in C{sub 60}. We also discuss the effects of C{sub 60} upon the fast electron inelastic scattering. The results obtained are valid qualitatively also for other than C{sub 60} molecules, e.g. for C{sub 70} or C{sub 76}.

Auger processes in tracks of fast multicharged ions

International Nuclear Information System (INIS)

Katin, V.V.; Martynenko, Yu.V.; Yavlinskij, Yu.N.

1992-01-01

The fast multicharged ion spends about 40% of energy losses on vacancy creation in the inner electron shells. This energy is transferred to the kinetic energy of electrons due to the cascade of Auger processes during ∼ 10 -14 s whereas the primary excited electrons receive the energy in ∼10 -16 s. (author)

A study of the effect of helium concentration and displacement damage on the microstructure of helium ion irradiated tungsten

Science.gov (United States)

Harrison, R. W.; Greaves, G.; Hinks, J. A.; Donnelly, S. E.

2017-11-01

Transmission electron microscopy (TEM) with in-situ He ion irradiation has been used to examine the damage microstructure of W when varying the helium concentration to displacement damage ratio, irradiation temperature and total dose. Irradiations employed 15, 60 or 85 keV He ions, at temperatures between 500 and 1000 °C up to doses of ∼3.0 DPA. Once nucleated and grown to an observable size in the TEM, bubble diameter as a function of irradiation dose did not measurably increase at irradiation temperatures of 500 °C between 1.0 and 3.0 DPA; this is attributed to the low mobility of vacancies and He/vacancy complexes at these temperatures. Bubble diameter increased slightly for irradiation temperatures of 750 °C and rapidly increased when irradiated at 1000 °C. Dislocation loops were observed at irradiation temperatures of 500 and 750 °C and no loops were observed at 1000 °C. Burgers vectors of the dislocations were determined to be b = ±½ type only and both vacancy and interstitial loops were observed. The proportion of interstitial loops increased with He-appm/DPA ratio and this is attributed to the concomitant increase in bubble areal density, which reduces the vacancy flux for both the growth of vacancy-type loops and the annihilation of interstitial clusters.

Advanced Electrode Materials for High Energy Next Generation Li ion Batteries

Science.gov (United States)

Hayner, Cary Michael

Lithium ion batteries are becoming an increasingly ubiquitous part of modern society. Since their commercial introduction by Sony in 1991, lithium-ion batteries have grown to be the most popular form of electrical energy storage for portable applications. Today, lithium-ion batteries power everything from cellphones and electric vehicles to e-cigarettes, satellites, and electric aircraft. Despite the commercialization of lithium-ion batteries over twenty years ago, it remains the most active field of energy storage research for its potential improvement over current technology. In order to capitalize on these opportunities, new materials with higher energy density and storage capacities must be developed. Unfortunately, most next-generation materials suffer from rapid capacity degradation or severe loss of capacity when rapidly discharged. In this dissertation, the development of novel anode and cathode materials for advanced high-energy and high-power lithium-ion batteries is reported. In particular, the application of graphene-based materials to stabilize active material is emphasized. Graphene, a unique two-dimensional material composed of atomically thin carbon sheets, has shown potential to address unsatisfactory rate capability, limited cycling performance and abrupt failure of these next-generation materials. This dissertation covers four major subjects: development of silicon-graphene composites, impact of carbon vacancies on graphene high-rate performance, iron fluoride-graphene composites, and ternary iron-manganese fluoride synthesis. Silicon is considered the most likely material to replace graphite as the anode active material for lithium-ion batteries due to its ability to alloy with large amounts of lithium, leading to significantly higher specific capacities than the graphite standard. However, Si also expands in size over 300% upon lithiation, leading to particle fracture and isolation from conductive support, resulting in cell failure within a few

First-principles calculations of vacancy formation in In-free photovoltaic semiconductor Cu2ZnSnSe4

International Nuclear Information System (INIS)

Maeda, Tsuyoshi; Nakamura, Satoshi; Wada, Takahiro

2011-01-01

To quantitatively evaluate the formation energies of Cu, Zn, Sn, and Se vacancies in kesterite-type Cu 2 ZnSnSe 4 (CZTSe), first-principles pseudopotential calculations using plane-wave basis functions were performed. The formation energies of neutral Cu, Zn, Sn and Se vacancies were calculated as a function of the atomic chemical potentials of constituent elements. The obtained results were as follows: (1) the formation energy of Cu vacancy was generally smaller than those of the other Zn, Sn and Se vacancies, (2) under the Cu-poor and Zn-rich condition, the formation energy of Cu vacancy was particularly low, (3) the formation energy of Zn vacancy greatly depended on the chemical potentials of the constituent elements and under the Zn-poor and Se-rich condition, the formation energy of Zn vacancy was smaller than that of Cu vacancy, and (4) the formation energy of Sn vacancy did not greatly depend on the chemical potentials of the constituent elements and was much larger than those of Cu, Zn, and Se vacancies. These results indicate that Cu vacancy is easily formed under Cu-poor and Zn-rich conditions, but Zn vacancy is easily formed under the Zn-poor and Se-rich conditions.

Evidence for vacancy migration in stage III for copper

International Nuclear Information System (INIS)

Antesberger, G.; Sonnenberg, K.; Wienhold, P.; Coltman, R.R.; Klabunde, C.E.; Williams, J.M.

1975-01-01

Specimens doped with interstitial clusters and single vacancies have been annealed isochronally through the temperature range of stage III. Combining this annealing with a test irradiation after each annealing step reactions of mobile single test interstitials with the doping defects were studied. These reactions provide information about the variation of the doping defect structure during annealing. The experimental results suggest that vacancy clusters are formed in stage III

Electron-Stimulated Desorption of Positive Ions from Methanol Adsorbed on a Solid Ar Substrate

Science.gov (United States)

Kawanowa, H.; Hanatani, K.; Gotoh, Y.; Souda, R.

Electron-stimulated desorption (ESD) of positive ions from weakly physisorbed molecules has been investigated. From methanol adsorbed on a solid Ar substrate, the protonated cluster ions of the type H+(CH3OH)n (n = 1 - 4) are emitted, together with the fragment ions such as CHn+ (n = 0 - 3), H3O+, CHO+, CH3O+, etc. The yields of these ions are markedly enhanced at the smallest coverage and decay steeply with increasing coverage. Coulomb explosion between valence holes confined in adsorbed nanoclusters is responsible for the enhanced ion yields. Very few ions except for H+ are emitted from a thick layer as well as nanoclusters adsorbed directly on a metal substrate due to the delocalization of valence holes.

Electron impact excitation of positive ions calculated in the Coulomb-Born approximation

International Nuclear Information System (INIS)

Nakazaki, Shinobu; Hashino, Tasuke

1979-08-01

Theoretical results on the electron impact excitation of positive ions are surveyed through the end of 1978. As a guide to the available data, a list of references is made. The list shows ion species, transitions, energy range and methods of calculation for the respective data. Based on the literature survey, the validity of the Coulomb-Born approximation is investigated. Comparisons with the results of the close-coupling and the distorted-wave methods are briefly summarized. (author)

Manipulating multiple order parameters via oxygen vacancies: The case of E u0.5B a0.5Ti O3 -δ

Science.gov (United States)

Li, Weiwei; He, Qian; Wang, Le; Zeng, Huizhong; Bowlan, John; Ling, Langsheng; Yarotski, Dmitry A.; Zhang, Wenrui; Zhao, Run; Dai, Jiahong; Gu, Junxing; Shen, Shipeng; Guo, Haizhong; Pi, Li; Wang, Haiyan; Wang, Yongqiang; Velasco-Davalos, Ivan A.; Wu, Yangjiang; Hu, Zhijun; Chen, Bin; Li, Run-Wei; Sun, Young; Jin, Kuijuan; Zhang, Yuheng; Chen, Hou-Tong; Ju, Sheng; Ruediger, Andreas; Shi, Daning; Borisevich, Albina Y.; Yang, Hao

2017-09-01

Controlling functionalities, such as magnetism or ferroelectricity, by means of oxygen vacancies (VO) is a key issue for the future development of transition-metal oxides. Progress in this field is currently addressed through VO variations and their impact on mainly one order parameter. Here we reveal a mechanism for tuning both magnetism and ferroelectricity simultaneously by using VO. Combining experimental and density-functional theory studies of E u0.5B a0.5Ti O3 -δ , we demonstrate that oxygen vacancies create T i3 +3 d1 defect states, mediating the ferromagnetic coupling between the localized Eu 4 f7 spins, and increase an off-center displacement of Ti ions, enhancing the ferroelectric Curie temperature. The dual function of Ti sites also promises a magnetoelectric coupling in the E u0.5B a0.5Ti O3 -δ .

Stability enhancement of Cu2S against Cu vacancy formation by Ag alloying

Science.gov (United States)

Barman, Sajib K.; Huda, Muhammad N.

2018-04-01

As a potential solar absorber material, Cu2S has proved its importance in the field of renewable energy. However, almost all the known minerals of Cu2S suffer from spontaneous Cu vacancy formation in the structure. The Cu vacancy formation causes the structure to possess very high p-type doping that leads the material to behave as a degenerate semiconductor. This vacancy formation tendency is a major obstacle for this material in this regard. A relatively new predicted phase of Cu2S which has an acanthite-like structure was found to be preferable than the well-known low chalcocite Cu2S. However, the Cu-vacancy formation tendency in this phase remained similar. We have found that alloying silver with this structure can help to reduce Cu vacancy formation tendency without altering its electronic property. The band gap of silver alloyed structure is higher than pristine acanthite Cu2S. In addition, Cu diffusion in the structure can be reduced with Ag doped in Cu sites. In this study, a systematic approach is presented within the density functional theory framework to study Cu vacancy formation tendency and diffusion in silver alloyed acanthite Cu2S, and proposed a possible route to stabilize Cu2S against Cu vacancy formations by alloying it with Ag.

Accelerator mass spectrometry of 41Ca with a positive-ion source and the UNILAC accelerator

International Nuclear Information System (INIS)

Steinhof, A.; Henning, W.; Mueller, M.; Roeckl, E.; Schuell, D.; Korschinek, G.; Nolte, E.; Paul, M.

1987-06-01

We have made first tests investigating the performance characteristics of the UNILAC accelerator system at GSI, in order to explore the sensitivity achievable in accelerator mass spectrometry (AMS) of 41 Ca with high-current positive-ion sources. Positively charged Ca 3+ ions of up to about 100 micro-amperes electrical current were injected from a penning-sputter source and, after further stripping to Ca 9+ , accelerated to 14.3 MeV/nucleon. The combination of velocity-focussing accelerator and magnetic ion-beam transport system completely eliminated background from the other calcium isotopes. Full-stripping and detection of 41 Ca 20+ ions with a magnetic spectrograph provides separation from isobaric 41 K and, at present, a level of sensitivity of 41 Ca/Ca ≅ 2x10 -15 . Future improvements and implications for dating of Pleistoscene samples will be discussed. (orig.)

Tailoring optical properties of TiO2-Cr co-sputtered films using swift heavy ions

Science.gov (United States)

Gupta, Ratnesh; Sen, Sagar; Phase, D. M.; Avasthi, D. K.; Gupta, Ajay

2018-05-01

Effect of 100 MeV Au7+ ion irradiation on structure and optical properties of Cr-doped TiO2 films has been studied using X-ray photoelectron spectroscopy, soft X-ray absorption spectroscopy, UV-Visible spectroscopy, X-ray reflectivity, and atomic force microscopy. X-ray reflectivity measurement implied that film thickness reduces as a function of ion fluence while surface roughness increases. The variation in surface roughness is well correlated with AFM results. Ion irradiation decreases the band gap energy of the film. Swift heavy ion irradiation enhances the oxygen vacancies in the film, and the extra electrons in the vacancies act as donor-like states. In valence band spectrum, there is a shift in the Ti3d peak towards lower energies and the shift is equivalent to the band gap energy obtained from UV spectrum. Evidence for band bending is also provided by the corresponding Ti XPS peak which exhibits a shift towards lower energy due to the downward band bending. X-ray absorption studies on O Kand Cr L3,2 edges clearly indicate that swift heavy ion irradiation induces formation of Cr-clusters in TiO2 matrix.

First-principles study of vacancy formation and migration in clean and Re-doped γ'-Ni3Al

International Nuclear Information System (INIS)

Zhang Xu; Wang Chongyu

2009-01-01

Using density functional theory calculations in conjunction with the climbing images nudged elastic band method, we studied the vacancy formation and migration in clean and Re-doped Ni 3 Al. Both the chemical potential of the species and the magnetic effect are considered to determine the vacancy formation energy. We also simulated the vacancy migration in a complete set of migration paths. The evaluated vacancy formation energy and activation energy for the motion of vacancy compared well with the experimental results. Also, the obtained migration ways for the diffusion of Ni and Al atoms are consistent with previous theoretical predictions and experimental observations. Magnetism is found to influence both the vacancy formation and migration. Our results reveal that Re doping can inhibit the formation of Ni vacancies but facilitate the formation of Al vacancies, and can also inhibit the migration of neighboring vacancies. While the doped Re atom on the Al site is stable, the Re atom on the Ni site can diffuse within the Ni-sublattice mediated by Ni vacancies

Effects of high vacancy concentrations on the magnetic properties of La1-xMn1-yO3 (0.02≤x, y≤0.13)

International Nuclear Information System (INIS)

Silva, P.S. de; Richards, F.M.; Cohen, L.F.; Alonso, J.A.; Martinez-Lope, M.J.; Casais, M.T.; Thomas, K.A.; MacManus-Driscoll, J.L.

1998-01-01

It has been found that the synthesis conditions and subsequent annealing treatments can significantly change the magnetic and transport behavior of the colossal magnetoresistive materials of the general formula La 1-z A z MnO 3 , where A is a divalent ion. In order to clarify the role of vacancies within this structure, resistivity and magnetization measurements have been carried out on a series of samples derived from the parent compound LaMnO 3 , with La and Mn vacancies introduced by systematically varying the oxygen annealing conditions. Previous studies have shown that for a given carrier concentration, the Curie temperature of the paramagnetic to ferromagnetic transition (T c ) increases as the tolerance factor of the perovskite structure increases and then begins to decrease slowly for even higher tolerance factors. Generally, T c also increases with the Mn 4+ content, consistent with a double exchange mechanism responsible for ferromagnetism. In this study T c was found to decrease as the vacancy concentration (and therefore the Mn 4+ concentration) and tolerance factor both increase. The magnetic and transport data are discussed in the light of structural information obtained from neutron diffraction studies. In the present study it is found that La and Mn vacancies play a significant role in determining the physical properties of these materials: for high vacancy concentrations (x,y≥0.080) the magnetic properties are analogous to those of spin glasses associated with disorder and frustration. Semiconductorlike resistivity was observed for all samples at all temperatures. copyright 1998 American Institute of Physics

Energetic, structural and electronic properties of metal vacancies in strained AlN/GaN interfaces.

Science.gov (United States)

Kioseoglou, J; Pontikis, V; Komninou, Ph; Pavloudis, Th; Chen, J; Karakostas, Th

2015-04-01

AlN/GaN heterostructures have been studied using density-functional pseudopotential calculations yielding the formation energies of metal vacancies under the influence of local interfacial strains, the associated charge distribution and the energies of vacancy-induced electronic states. Interfaces are built normal to the polar direction of the wurtzite structure by joining two single crystals of AlN and GaN that are a few atomic layers thick; thus, periodic boundary conditions generate two distinct heterophase interfaces. We show that the formation energy of vacancies is a function of their distance from the interfaces: the vacancy-interface interaction is found repulsive or attractive, depending on the type of the interface. When the interaction is attractive, the vacancy formation energy decreases with increasing the associated electric charge, and hence the equilibrium vacancy concentration at the interface is greater. This finding can reveal the well-known morphological differences existing between the two types of investigated interfaces. Moreover, we found that the electric charge is strongly localized around the Ga vacancy, while in the case of Al vacancies is almost uniformly distributed throughout the AlN/GaN heterostructure. Crucially, for the applications of heterostructures, metal vacancies introduce deep states in the calculated bandgap at energy levels from 0.5 to 1 eV above the valence band maximum (VBM). It is, therefore, predicted that vacancies could initiate 'green luminescence' i.e. light emission in the energy range of 2.5 eV stemming from electronic transitions between these extra levels, and the conduction band, or energy levels, due to shallow donors.

Positioning of self-assembled InAs quantum dots by focused ion beam implantation

International Nuclear Information System (INIS)

Mehta, M.

2007-01-01

Self-assembled quantum dots (QDs) are envisioned as building blocks for realization of novel nanoelectronic devices, for which the site-selective growth is highly desirable. This thesis presents a successful route toward selective positioning of self-assembled InAs QDs on patterned GaAs surface by combination of in situ focused ion beam (FIB) implantation and molecular beam epitaxy (MBE) technology. First, a buffer layer of GaAs was grown by MBE before a square array of holes with a pitch of 1-2 μm was fabricated by FIB implantation of Ga and In, ions respectively. Later, an in-situ annealing step followed by InAs deposition was performed. The InAs QDs were preferentially formed in the holes generated by FIB. The influence of ion dose, annealing parameters and InAs amount was investigated in this work. With optimized parameters, more than 50 % single dot occupancy per hole is achieved. Furthermore, the photoluminescence spectra from positioned QDs confirm their good optical quality. (orig.)

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

Energy Technology Data Exchange (ETDEWEB)

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

2014-10-07

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

Li-ion site disorder driven superionic conductivity in solid electrolytes: a first-principles investigation of β-Li3PS4

International Nuclear Information System (INIS)

Phani Dathar, Gopi Krishna; Balachandran, Janakiraman; Kent, Paul R. C.; Rondinone, Adam J.; Ganesh, P.

2016-01-01

The attractive safety and long-term stability of all solid-state batteries has added a new impetus to the discovery and development of solid electrolytes for lithium batteries. Recently several superionic lithium conducting solid electrolytes have been discovered. All the superionic lithium containing compounds (β-Li 3 PS 4 and Li 10 GeP 2 S 12 and oxides, predominantly in the garnet phase) have partially occupied sites. This naturally begs the question of understanding the role of partial site occupancies (or site disorder) in optimizing ionic conductivity in these family of solids. In this paper, we find that for a given topology of the host lattice, maximizing the number of sites with similar Li-ion adsorption energies, which gives partial site occupancy, is a natural way to increase the configurational entropy of the system and optimize the conductivity. For a given topology and density of Li-ion adsorption sites, the ionic conductivity is maximal when the number of mobile Li-ions are equal to the number of mobile vacancies, also the very condition for achieving maximal configurational entropy. We demonstrate applicability of this principle by elucidating the role of Li-ion site disorder and the local chemical environment in the high ionic conductivity of β-Li 3 PS 4 . In addition, for β-Li 3 PS 4 we find that a significant density of vacancies in the Li-ion sub-lattice (~25%) leads to sub-lattice melting at (~600 K) leading to a molten form for the Li-ions in an otherwise solid anionic host. This gives a lithium site occupancy that is similar to what is measured experimentally. We further show that quenching this disorder can improve conductivity at lower temperatures. As a consequence, we discover that (a) one can optimize ionic conductivity in a given topology by choosing a chemistry/composition that maximizes the number of mobile-carriers i.e. maximizing both mobile Li-ions and vacancies, and (b) when the concentration of vacancies becomes significant in

HYDROGEN VACANCY INTERACTION IN MOLYBDENUM

NARCIS (Netherlands)

Abd El Keriem, M.S.; van der Werf, D.P.; Pleiter, F

1993-01-01

Vacancy-hydrogen interaction in molybdenum was investigated by means of the perturbed angular correlation technique, using the isotope In-111 as a probe. The complex InV2 turned out to trap up to two hydrogen atoms: trapping of a single hydrogen atom gives rise to a decrease of the quadrupole

Observation and control of blinking nitrogen-vacancy centres in discrete nanodiamonds.

Science.gov (United States)

Bradac, C; Gaebel, T; Naidoo, N; Sellars, M J; Twamley, J; Brown, L J; Barnard, A S; Plakhotnik, T; Zvyagin, A V; Rabeau, J R

2010-05-01

Nitrogen-vacancy colour centres in diamond can undergo strong, spin-sensitive optical transitions under ambient conditions, which makes them attractive for applications in quantum optics, nanoscale magnetometry and biolabelling. Although nitrogen-vacancy centres have been observed in aggregated detonation nanodiamonds and milled nanodiamonds, they have not been observed in very small isolated nanodiamonds. Here, we report the first direct observation of nitrogen-vacancy centres in discrete 5-nm nanodiamonds at room temperature, including evidence for intermittency in the luminescence (blinking) from the nanodiamonds. We also show that it is possible to control this blinking by modifying the surface of the nanodiamonds.

Understanding the presence of vacancy clusters in ZnO from a kinetic perspective

International Nuclear Information System (INIS)

Bang, Junhyeok; Zhang, S. B.; Kim, Youg-Sung; Park, C. H.; Gao, F.

2014-01-01

Vacancy clusters have been observed in ZnO by positron-annihilation spectroscopy (PAS), but detailed mechanisms are unclear. This is because the clustering happens in non-equilibrium conditions, for which theoretical method has not been well established. Combining first-principles calculation and kinetic Monte Carlo simulation, we determine the roles of non-equilibrium kinetics on the vacancies clustering. We find that clustering starts with the formation of Zn and O vacancy pairs (V Zn  − Vo), which further grow by attracting additional mono-vacancies. At this stage, vacancy diffusivity becomes crucial: due to the larger diffusivity of V Zn compared to V O , more V Zn -abundant clusters are formed than V O -abundant clusters. The large dissociation energy barriers, e.g., over 2.5 eV for (V Zn  − Vo), suggest that, once formed, it is difficult for the clusters to dissociate. By promoting mono-vacancy diffusion, thermal annealing will increase the size of the clusters. As the PAS is insensitive to V O donor defects, our results suggest an interpretation of the experimental data that could not have been made without the in-depth calculations.

On the production of positive molecular ions in cometary comas

International Nuclear Information System (INIS)

Tarafdar, S.P.; Wickramasinghe, N.C.

1977-01-01

Positively charged molecular ions, such as H 2 O + , which have been observed in cometary comas, may be efficiently produced by the evaporation of positively charged clathrate grains of radii in the range approximately 10 -6 -10 -3 cm. Such grains may be expelled from nuclei of comets, along with gaseous molecules. Grain charging occurs via interaction with solar ultraviolet photons and/or solar wind protons. Observational data on the total quantities as well as the distributions of H 2 O and H 2 O + in cometary comas are shown to be in accord with detailed model calculations. (Auth.)

Kinetic energy and charge distributions of multiply charged ions produced by heavy ions and by synchrotron radiation

International Nuclear Information System (INIS)

Levin, J.C.; Biedermann, C.; Cederquist, H.; Liljeby, L.; Short, R.T.; Sellin, I.A.

1989-01-01

This paper contrasts two methods of production of multiply charged ions which may have application in future hot-atom chemistry experiments. Interest in extending the study of ion-atom collisions from MeV to keV to eV energies has grown rapidly in the last decade as previously inaccessible astrophysical, fusion, and spectroscopic problems have been addressed. One of these methods involves highly charged secondary beams formed from ions created in dilute gas samples irradiated by fast (MeV), high-charge-state, heavy ions. The measurements show, however, that such ions often have mean recoil energies two orders of magnitude higher than kinetic energies of ions in similar charge states resulting from vacancy cascades of atomic inner shells photoionized by synchrotron x rays. These results may be applicable to development of a cold source of highly charged ions featuring low energy spread and good angular definition. Results from other laboratories (Grandin et al at Ganil, Ullrich et al in Frankfurt, and Watson et al at Texas A ampersand M) will also be discussed

Oxygen vacancies dependent phase transition of Y{sub 2}O{sub 3} films

Energy Technology Data Exchange (ETDEWEB)

Yu, Pengfei; Zhang, Kan [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Huang, Hao [Titanium Alloys Lab. Beijing Institute of Aeronautical Materials, Beijing 81-15 100095 (China); Wen, Mao, E-mail: Wenmao225@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Li, Quan; Zhang, Wei; Hu, Chaoquan [Department of Materials Science, State Key Laboratory of Superhard Materials, and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China); Zheng, Weitao, E-mail: WTZheng@jlu.edu.cn [Department of Materials Science, State Key Laboratory of Automotive Simulation and Control and Key Laboratory of Automobile Materials, MOE, Jilin University, Changchun 130012 (China)

2017-07-15

Highlights: • Oxygen vacancies for Y{sub 2}O{sub 3} films increase monotonously with increasing T{sub s}. • Oxygen vacancies can promote the nucleation of monoclinic phase. • That monoclinic phase with oxygen deficiency is not thermodynamic stable at high temperature. • Phase transition from monoclinic to oxygen defective occurs at high concentrations of oxygen vacancies. • High hardness just appears in Y{sub 2}O{sub 3} films with mixed phase configurations. - Abstract: Y{sub 2}O{sub 3} films have great application potential in high-temperature metal matrix composite and nuclear engineering, used as interface diffusion and reaction barrier coating owing to their excellent thermal and chemical stability, high melting point and extremely negative Gibbs formation energy, and thus their structural and mechanical properties at elevated temperature are especially important. Oxygen vacancies exist commonly in yttrium oxide (Y{sub 2}O{sub 3}) thin films and act strongly on the phase structure and properties, but oxygen vacancies dependent phase transition at elevated temperature has not been well explored yet. Y{sub 2}O{sub 3} thin films with different oxygen vacancy concentrations have been achieved by reactive sputtering through varying substrate temperature (T{sub s}), in which oxygen vacancies increase monotonously with increasing T{sub s}. For as-deposited Y{sub 2}O{sub 3} films, oxygen vacancies present at high T{sub s} can promote the nucleation of monoclinic phase, meanwhile, high T{sub s} can induce the instability of monoclinic phase. Thus their competition results in forming mixed phases of cubic and monoclinic at high T{sub s}. During vacuum annealing at 1000 °C, a critical oxygen vacancy concentration is observed, below which phase transition from monoclinic to cubic takes place, and above which phase transfer from monoclinic to the oxygen defective phase (ICDD file no. 39-1063), accompanying by stress reversal from compressive to tensile and

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides.

Science.gov (United States)

Linderälv, Christopher; Lindman, Anders; Erhart, Paul

2018-01-04

Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.

Zinc Vacancy Formation and its Effect on the Conductivity of ZnO

Science.gov (United States)

Khan, Enamul; Weber, Marc; Langford, Steve; Dickinson, Tom

2010-03-01

Exposing single crystal ZnO to 193-nm ArF excimer laser radiation can produce metallic zinc nanoparticles along the surface. The particle production mechanism appears to involve interstitial-vacancy pair formation in the near-surface bulk. Conductivity measurements made with one probe inside the laser spot and the other outside show evidence for rectifying behavior. Positron annihilation spectroscopy confirms the presence of Zn vacancies. We suggest that Zn vacancies are a possible source of p-type behavior in irradiated ZnO. Quadrupole mass spectroscopy shows that both oxygen and zinc are emitted during irradiation. Electron-hole pair production has previously been invoked to account for particle desorption from ZnO during UV illumination. Our results suggest that preexisting and laser-generated defects play a critical role in particle desorption and Zn vacancy formation.

Hard-to-fill vacancies.

Science.gov (United States)

Williams, Ruth

2010-09-29

Skills for Health has launched a set of resources to help healthcare employers tackle hard-to-fill entry-level vacancies and provide sustainable employment for local unemployed people. The Sector Employability Toolkit aims to reduce recruitment and retention costs for entry-level posts and repare people for employment through pre-job training programmes, and support employers to develop local partnerships to gain access to wider pools of candidates and funding streams.

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

Energy Technology Data Exchange (ETDEWEB)

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

2017-07-15

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

Experimental identification of nitrogen-vacancy complexes in nitrogen implanted silicon

Science.gov (United States)

Adam, Lahir Shaik; Law, Mark E.; Szpala, Stanislaw; Simpson, P. J.; Lawther, Derek; Dokumaci, Omer; Hegde, Suri

2001-07-01

Nitrogen implantation is commonly used in multigate oxide thickness processing for mixed signal complementary metal-oxide-semiconductor and System on a Chip technologies. Current experiments and diffusion models indicate that upon annealing, implanted nitrogen diffuses towards the surface. The mechanism proposed for nitrogen diffusion is the formation of nitrogen-vacancy complexes in silicon, as indicated by ab initio studies by J. S. Nelson, P. A. Schultz, and A. F. Wright [Appl. Phys. Lett. 73, 247 (1998)]. However, to date, there does not exist any experimental evidence of nitrogen-vacancy formation in silicon. This letter provides experimental evidence through positron annihilation spectroscopy that nitrogen-vacancy complexes indeed form in nitrogen implanted silicon, and compares the experimental results to the ab initio studies, providing qualitative support for the same.

Formation of vacancies in thermal equilibrium in α-range alloys

International Nuclear Information System (INIS)

Hehenkamp, Th.

1982-01-01

A model for aggregates (complexes) between vacancies and one or more impurity atoms is described for nearest neighbor interactions. Binding enthalpies in the different complexes have been unambigeously derived therefrom employing a variety of experimental techniques for the determination of vacancy concentrations as function of composition and temperature, (resistivity, positron annihilation, calorimetry, dl/l - da/a techniques), for some noble metals alloys. Solvent diffusion in these alloys has been found to be essentially governed by the increase of vacancy concentrations as function of these variables. Approximation for changes in the migration and correlation permits one to obtain the different binding enthalpies from measurements of solvent diffusion enhancement in an independent fashion and gives comparable results to the former techniques. (author)

Multi-scale modeling of interaction between vacancies and alloying elements in ferritic alloys

International Nuclear Information System (INIS)

Barouh, Caroline

2015-01-01

This PhD thesis is devoted to the study of interaction between vacancies and alloying elements in Oxide Dispersion Strengthened (ODS) steels, which are promising candidate materials for future nuclear reactors. This work is based on multi-scale modeling of a simplified system composed by oxygen, yttrium and titanium atoms and vacancies in an α-iron lattice. We particularly focused on the role of vacancies which are created in excess during the fabrication of these steels. The stability and mobility of vacancy-solute clusters have been examined using ab initio calculations for oxygen, on one hand, which has been systematically compared to carbon and nitrogen, interstitial solutes frequently present in iron-based materials, and, on the other hand, for substitutional solutes: titanium and yttrium. The three interstitial solutes show very similar energetic and kinetic behaviors. The impact of small mobile vacancy-solute clusters has been verified using a cluster dynamics model based on our ab initio results. It has been thus demonstrated that with over-saturation of vacancies, diffusion of interstitial solutes may be accelerated, while substitutional solutes do not become necessarily faster. These conclusions are consistent with existing experimental observations. All these results have been then used to complete our understanding of nano-clusters formation mechanisms. It appeared that the relative mobility of yttrium and titanium, as well as the number of potential nuclei to form nanoparticles strongly depend on the total vacancy concentration in the system. (author) [fr

Migration of O vacancies in α-quartz: The effect of excitons and electron holes

International Nuclear Information System (INIS)

Song, Jakyoung; Corrales, L. Rene; Kresse, Georg; Jonsson, Hannes

2001-01-01

We have used density-functional theory and the nudged elastic-band method to calculate migration pathways and estimated the activation energy for the diffusion of oxygen vacancies in α-quartz. While the energy barrier for the diffusion of a neutral vacancy is very high, 4.1 eV, the binding of a triplet-state exciton to the vacancy lowers the barrier to 1.7 eV and the attachment of a hole lowers the barrier to 1.9 eV, making the vacancy mobile at commonly used annealing temperatures

Spin-dependent recombination involving oxygen-vacancy complexes in silicon

OpenAIRE

Franke, David P.; Hoehne, Felix; Vlasenko, Leonid S.; Itoh, Kohei M.; Brandt, Martin S.

2014-01-01

Spin-dependent relaxation and recombination processes in $\\gamma$-irradiated $n$-type Czochralski-grown silicon are studied using continuous wave (cw) and pulsed electrically detected magnetic resonance (EDMR). Two processes involving the SL1 center, the neutral excited triplet state of the oxygen-vacancy complex, are observed which can be separated by their different dynamics. One of the processes is the relaxation of the excited SL1 state to the ground state of the oxygen-vacancy complex, t...

Nitrogen vacancies as a common element of the green luminescence and nonradiative recombination centers in Mg-implanted GaN layers formed on a GaN substrate

Science.gov (United States)

Kojima, Kazunobu; Takashima, Shinya; Edo, Masaharu; Ueno, Katsunori; Shimizu, Mitsuaki; Takahashi, Tokio; Ishibashi, Shoji; Uedono, Akira; Chichibu, Shigefusa F.

2017-06-01

The photoluminescences of ion-implanted (I/I) and epitaxial Mg-doped GaN (GaN:Mg) are compared. The intensities and lifetimes of the near-band-edge and ultraviolet luminescences associated with a MgGa acceptor of I/I GaN:Mg were significantly lower and shorter than those of the epilayers, respectively. Simultaneously, the green luminescence (GL) became dominant. These emissions were quenched far below room temperature. The results indicate the generation of point defects common to GL and nonradiative recombination centers (NRCs) by I/I. Taking the results of positron annihilation measurement into account, N vacancies are the prime candidate to emit GL and create NRCs with Ga vacancies, (VGa) m (VN) n , as well as to inhibit p-type conductivity.

Power consumption in positive ion beam converter with electrostatic electron suppressor

International Nuclear Information System (INIS)

Hashimoto, Kiyoshi; Sugawara, Tohru

1985-01-01

The power recovery characteristics of an in-line direct beam converter provided with electrostatic electron suppressor were studied numerically by tracing the orbits of fast primary ions and secondary charged particles generated along their beam path by collision with background gas molecules. It is shown that, in reference to the electrostatic field potential at the point of impact, the energy distribution of secondary ions impinging on the suppressor has two peaks-one corresponding to a zone of high positive potential surrounding the collector and the other to one of slightly negative potential around the electron suppressor. Secondary electron emission from the suppressor is ascribed mainly to the latter peak, associated with impingement of slower secondary ions. Far much power consumed in secondary particle acceleration is spent for emitting electrons from the suppressor than for secondary ions generated by beam-gas collision. The upper limit of background pressure is discussed on the basis of criteria prescribed for restricting the power consumed in this secondary particle acceleration, as for practical convenience of electrode cooling. Numerical examples are given of calculations based on particle trajectory analysis of both primary ions and secondary particles, for the case of a 100 keV-proton sheet beam 10 cm thick of 35 mA/cm 2 current density. (author)

Direct determination of a radiation-damage profile with atomic resolution in ion-irradiated platinum. MSC report No. 5030

International Nuclear Information System (INIS)

Pramanik, D.; Seidman, D.N.

1983-05-01

The field-ion microscope (FIM) technique has been employed to determine directly a radiation damage profile, with atomic resolution, in a platinum specimen which had been irradiated at 80 0 K with 20-keV Kr + ions to a fluence of 5 x 10 12 cm - 2 . It is shown that the microscopic spatial-vacancy distribution (radiation-damage profile) is directly related to the elastically-deposited-energy profile. The experimentally constructed radiation-damage profile is compared with a theoretical damage profile - calculated employing the TRIM Monte Carlo code - and excellent agreement is obtained between the two, thus demonstrating that it is possible to go directly from a microscopic spatial distribution of vacancies to a continuous radiation-damage profile

The structure and properties of vacancies in Si nano-crystals calculated by real space pseudopotential methods

International Nuclear Information System (INIS)

Beckman, S.P.; Chelikowsky, James R.

2007-01-01

The structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/pseudopotential method. It is observed that a vacancy's electronic properties and energy of formation are directly related to the local symmetry of the vacancy site. The formation energy for vacancies and Frenkel pair are calculated. It is found that both defects have lower energy in smaller crystals. In a 2 nm nano-crystal the energy to form a Frenkel pair is 1.7 eV and the energy to form a vacancy is no larger than 2.3 eV. The energy barrier for vacancy diffusion is examined via a nudged elastic band algorithm

Oxygen vacancy defects in Ta{sub 2}O{sub 5} showing long-range atomic re-arrangements

Energy Technology Data Exchange (ETDEWEB)

Guo, Yuzheng; Robertson, John [Engineering Department, Cambridge University, Cambridge CB2 1PZ (United Kingdom)

2014-03-17

The structure, formation energy, and energy levels of the various oxygen vacancies in Ta{sub 2}O{sub 5} have been calculated using the λ phase model. The intra-layer vacancies give rise to unusual, long-range bonding rearrangements, which are different for each defect charge state. The 2-fold coordinated intra-layer vacancy is the lowest cost vacancy and forms a deep level 1.5 eV below the conduction band edge. The 3-fold intra-layer vacancy and the 2-fold inter-layer vacancy are higher cost defects, and form shallower levels. The unusual bonding rearrangements lead to low oxygen migration barriers, which are useful for resistive random access memory applications.

Fabrication and characterization of a 3D Positive ion detector and its applications

Science.gov (United States)

Venkatraman, Pitchaikannu; Sureka, Chandrasekaran Senbagavadivoo

2017-11-01

There is a growing interest to experimentally evaluate the track structure induced by ionizing particles in order to characterize the radiobiological quality of ionizing radiation for applications in radiotherapy and radiation protection. To do so, a novel positive ion detector based on the multilayer printed circuit board (PCB) technology has been proposed previously, which works under the principle of ion induced impact ionization. Based on this, an upgraded 3D positive ion detector was fabricated in order to improve its efficiency and use it for various applications. To improve the efficiency of the detector, cathodes with different insulators (Bakelite plate and Steatite Ceramics) and conducting layers (ITO, FTO, and Gold coated cathode) were studied under various gaseous media (methane, nitrogen, and air) using Am-241, Co-60, Co-57, Na-22, Cs-137, and Ba-133 sources. From this study, it is confirmed that the novel 3D positive ion detector that has been upgraded using gold as strip material, tungsten (87%) coated copper (13%) as the core wire, gold coated ceramic as cathode, and thickness of 3.483 mm showed 9.2% efficiency under methane medium at 0.9 Torr pressure using an Am-241 source. It is also confirmed that when the conductivity of the cathode and thickness of the detector is increased, the performance of the detector is improved significantly. Further, the scope of the detector to use in the field of radiation protection, radiation dosimetry, gamma spectrometry, radiation biology, and oncology are reported here.

First-principles study of Ga-vacancy induced magnetism in β-Ga2O3.

Science.gov (United States)

Yang, Ya; Zhang, Jihua; Hu, Shunbo; Wu, Yabei; Zhang, Jincang; Ren, Wei; Cao, Shixun

2017-11-01

First principles calculations based on density functional theory were performed to study the electronic structure and magnetic properties of β-Ga 2 O 3 in the presence of cation vacancies. We investigated two kinds of Ga vacancies at different symmetry sites and the consequent structural distortion and defect states. We found that both the six-fold coordinated octahedral site and the four-fold coordinated tetrahedral site vacancies can lead to a spin polarized ground state. Furthermore, the calculation identified a relationship between the spin polarization and the charge states of the vacancies, which might be explained by a molecular orbital model consisting of uncompensated O 2- 2p dangling bonds. The calculations for the two vacancy systems also indicated a potential long-range ferromagnetic order which is beneficial for spintronics application.

Experimental investigation of the formation of negative hydrogen ions in collisions between positive ions and atomic or molecular targets

International Nuclear Information System (INIS)

Lattouf, Elie

2013-01-01

The formation of the negative hydrogen ion (H - ) in collisions between a positive ion and a neutral atomic or molecular target is studied experimentally at impact energies of a few keV. The doubly-differential cross sections for H - formation are measured as a function of the kinetic energy and emission angle for the collision systems OH + + Ar and O + + H 2 O at 412 eV/a.m.u. These H - ions can be emitted at high energies (keV) in hard quasi-elastic two-body collisions involving a large momentum transfer to the H center. However, H - anions are preferentially emitted at low energy (eV) due to soft many-body (≥ 2) collisions resulting in a low momentum transfer. The formation of H - ions by electron capture follows excitation or ionization of the molecule. The molecular fragmentation dynamics is modeled to simulate the emission of H - ions. The overall good agreement between the simulation and the experiment leads to the understanding of most of the experimental observations. (author) [fr

Energy Characteristics of Small Metal Clusters Containing Vacancies

Science.gov (United States)

Reva, V. I.; Pogosov, V. V.

2018-02-01

Self-consistent calculations of spatial distributions of electrons, potentials, and energies of dissociation, cohesion, vacancy formation, and electron attachment, as well as the ionization potential of solid Al N , Na N clusters ( N ≥ 254), and clusters containing a vacancy ( N ≥ 12) have been performed using a model of stable jellium. The contribution of a monovacancy to the energy of the cluster, the size dependences of the characteristics, and their asymptotic forms have been considered. The calculations have been performed on the SKIT-3 cluster at the Glushkov Institute of Cybernetics, National Academy of Sciences of Ukraine (Rpeak = 7.4 Tflops).

Ordered perovskites with cationic vacancies. 7. Structural investigations on Ba/sub 2/Zrsub(3/4)vacantsub(1/4)SbO/sub 6/

Energy Technology Data Exchange (ETDEWEB)

Treiber, U; Kemmler-Sack, S [Tuebingen Univ. (Germany, F.R.). Lehrstuhl fuer Anorganische Chemie 2

1980-11-01

The ochre coloured Ba/sub 2/Zrsub(3/4)vacantsub(1/4)SbO/sub 6/ belongs to the group of oxygen perovskites with an ordered distribution of the vacancies. It crystallizes tetragonal (a = 11.68/sub 5/ A; c = 16.60/sub 6/ A) with 16 formula units in the cell: Ba/sub 32/Zr/sub 12/vacant/sub 4/Sb/sub 16/O/sub 96/. For the space group P 4/mmm intensity calculations on powder data gave a refined, intensity related R' value of 4.8%. In the structure the Zr and Ba atoms are ordered (1:1 order); the four cationic vacancies are located in a face centered arrangement in the zirconium sublattice. The Ba atoms are displaced by approximately 0.20 A in direction of the neighbouring vacancy, while the other cations maintain their ideal positions.

High-temperature equilibrium vacancy formation in ceramic materials studied by positron annihilation

International Nuclear Information System (INIS)

Forster, M.; Claudy, W.; Hermes, H.; Major, J.; Schaefer, H.E.; Koch, M.; Maier, K.; Stoll, H.

1992-01-01

Positron lifetime measurements were used in order to study thermal vacancy formation in NiO, YBa 2 Cu 3 O 7-δ , α-Al 2 O 3 , MgO and 6H-SiC at high temperatures. In NiO two increases of the positron trapping rate at 450K and 1200K (po 2 =10 5 Pa) are attributed to the change of charge of neutral extrinsic Ni-vacancies (c ≅ 10 -4 ) into a negative charge state and to the nonstochiometric formation of charged Ni-vacancies at high temperatures. In YBa 2 Cu 3 O 7-δ the oxygen loss or uptake at T > 680K with an activation enthalpy of 1.03eV can be studied by the variation of the positron lifetime with temperature and oxygen partial pressure. In α-Al 2 O 3 the positrons are annihilated from the delocalized free state between 1000K and 2250K and no positron trapping of thermally formed vacancies was detected which may be understood in terms of the theoretically predicted low concentrations of thermal vacancies. In MgO and 6H-SiC positron lifetime measurements were performed up to temperatures of about 2000K

Magnetic properties of ZnO nanowires with Li dopants and Zn vacancies

Energy Technology Data Exchange (ETDEWEB)

Guan, Xinhong; Cai, Ningning [Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, P.O. Box 72, Beijing 100876 (China); Yang, Chuanghua [School of Physics and Telecommunication Engineering, Shanxi University of Technology (SNUT), Hanzhong 723001, Shanxi (China); Chen, Jun [Beijing Applied Physics and Computational Mathematics, Beijing 100088 (China); Lu, Pengfei, E-mail: photon.bupt@gmail.com [Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, P.O. Box 72, Beijing 100876 (China)

2016-04-30

The electronic and magnetic properties of ZnO nanowire with Li dopants and vacancies have been investigated using first-principles density functional theory. It is found that the Zn vacancy can induce magnetism while increasing the formation energy of the system. However, the calculated results indicate that the introduction of Li-dopants will reduce the formation energy of system. We also have studied the magnetic couplings with vacancies as well as their corresponding configurations with Li-dopants for four configurations of ZnO nanowires. The results show that ferromagnetic properties can be improved/reversed after the introduction of Li-dopants. Ferromagnetic mechanism is originated from the fierce p–p hybridization of O near the Fermi level. We find that ferromagnetism of Li-doped ZnO nanowires with Zn vacancies can be realized at room temperature and they are promising spintronic materials. - Highlights: • Li-dopants will reduce the formation energy of ZnO nanowires with Zn vacancy. • The fierce p–p hybridization of O near Fermi level is responsible for FM properties. • Li-doped ZnO–V{sub Zn} nanowire is a promising FM semiconductor material.

Understanding the presence of vacancy clusters in ZnO from a kinetic perspective

Energy Technology Data Exchange (ETDEWEB)

Bang, Junhyeok; Zhang, S. B., E-mail: zhangs9@rpi.edu, E-mail: kimyongsung@gmail.com [Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180 (United States); Kim, Youg-Sung, E-mail: zhangs9@rpi.edu, E-mail: kimyongsung@gmail.com [Korea Research Institute of Standards and Science, Daejeon 305-340 (Korea, Republic of); Department of Nano Science, University of Science and Technology, Daejeon 305-350 (Korea, Republic of); Park, C. H. [Research Center for Dielectric and Advanced Matter Physics, Pusan National University, Busan 609-735 (Korea, Republic of); Gao, F. [Pacific Northwest National Laboratory, MS K8-93, P.O. Box 999, Richland, Washington 99352 (United States)

2014-06-23

Vacancy clusters have been observed in ZnO by positron-annihilation spectroscopy (PAS), but detailed mechanisms are unclear. This is because the clustering happens in non-equilibrium conditions, for which theoretical method has not been well established. Combining first-principles calculation and kinetic Monte Carlo simulation, we determine the roles of non-equilibrium kinetics on the vacancies clustering. We find that clustering starts with the formation of Zn and O vacancy pairs (V{sub Zn} − Vo), which further grow by attracting additional mono-vacancies. At this stage, vacancy diffusivity becomes crucial: due to the larger diffusivity of V{sub Zn} compared to V{sub O}, more V{sub Zn}-abundant clusters are formed than V{sub O}-abundant clusters. The large dissociation energy barriers, e.g., over 2.5 eV for (V{sub Zn} − Vo), suggest that, once formed, it is difficult for the clusters to dissociate. By promoting mono-vacancy diffusion, thermal annealing will increase the size of the clusters. As the PAS is insensitive to V{sub O} donor defects, our results suggest an interpretation of the experimental data that could not have been made without the in-depth calculations.

Ionized zinc vacancy mediated ferromagnetism in copper doped ZnO thin films

Directory of Open Access Journals (Sweden)

Shi-Yi Zhuo

2012-03-01

Full Text Available This paper reports the origin of ferromagnetism in Cu-doped ZnO thin films. Room-temperature ferromagnetism is obtained in all the thin films when deposited at different oxygen partial pressure. An obviously enhanced peak corresponding to zinc vacancy is observed in the photoluminescence spectra, while the electrical spin resonance measurement implies the zinc vacancy is negative charged. After excluding the possibility of direct exchange mechanisms (via free carriers, we tentatively propose a quasi-indirect exchange model (via ionized zinc vacancy for Cu-doped ZnO system.

Visible laser induced positive ion emissions from NaCl nanoparticles prepared by droplet rapid drying

International Nuclear Information System (INIS)

Sun, Mao-Xu; Guo, Deng-Zhu; Xing, Ying-Jie; Zhang, Geng-Min

2012-01-01

Highlights: ► NaCl nanoparticles were firstly prepared by heat induced explosion on silicon wafer. ► We found that laser induced ion emissions from NaCl nanoparticles are more prominent. ► We found that water adsorption can efficiently enhance laser induced ion emissions. ► The ultra-photothermal effect in NaCl nanoparticles was observed and explained. - Abstract: A novel convenient way for the formation of sodium chloride (NaCl) nanoparticles on silicon wafer is proposed by using a droplet rapid drying method. The laser induced positive ion emissions from NaCl nanoparticles with and without water treatment is demonstrated by using a laser desorption/ionization time-of-flight mass spectrometer, with laser intensity well below the plasma formation threshold. It is found that the positive ion emissions from NaCl nanoparticles are obviously higher than that from microsize NaCl particles under soft 532 nm laser irradiations, and water adsorption can efficiently enhance the ion emissions from NaCl nanoparticles. The initial kinetic energies of the emitted ions are estimated as 16–17 eV. The synergy of the ultra-thermal effect in nanomaterials, the defect-mediated multiphoton processes, and the existence of intermediate states in NaCl-water interfaces are suggested as the mechanisms.

Spherical ion oscillations in a positive polarity gridded inertial-electrostatic confinement device

Energy Technology Data Exchange (ETDEWEB)

Bandara, R.; Khachan, J. [Plasma Physics, School of Physics, University of Sydney, Camperdown, New South Wales 2006 (Australia)

2013-07-15

A pulsed, positive polarity gridded inertial electrostatic confinement device has been investigated experimentally, using a differential emissive probe and potential traces as primary diagnostics. Large amplitude oscillations in the plasma current and plasma potential were observed within a microsecond of the discharge onset, which are indicative of coherent ion oscillations about a temporarily confined excess of recirculating electron space charge. The magnitude of the depth of the potential well in the established virtual cathode was determined using a differential emissive Langmuir probe, which correlated well to the potential well inferred from the ion oscillation frequency for both hydrogen and argon experiments. It was found that the timescale for ion oscillation dispersion is strongly dependent on the neutral gas density, and weakly dependent on the peak anode voltage. The cessation of the oscillations was found to be due to charge exchange processes converting ions to high velocity neutrals, causing the abrupt de-coherence of the oscillations through an avalanche dispersion in phase space.

Spherical ion oscillations in a positive polarity gridded inertial-electrostatic confinement device

Science.gov (United States)

Bandara, R.; Khachan, J.

2013-07-01

A pulsed, positive polarity gridded inertial electrostatic confinement device has been investigated experimentally, using a differential emissive probe and potential traces as primary diagnostics. Large amplitude oscillations in the plasma current and plasma potential were observed within a microsecond of the discharge onset, which are indicative of coherent ion oscillations about a temporarily confined excess of recirculating electron space charge. The magnitude of the depth of the potential well in the established virtual cathode was determined using a differential emissive Langmuir probe, which correlated well to the potential well inferred from the ion oscillation frequency for both hydrogen and argon experiments. It was found that the timescale for ion oscillation dispersion is strongly dependent on the neutral gas density, and weakly dependent on the peak anode voltage. The cessation of the oscillations was found to be due to charge exchange processes converting ions to high velocity neutrals, causing the abrupt de-coherence of the oscillations through an avalanche dispersion in phase space.

A 10-day vacancy period after cleaning and disinfection has no effect on the bacterial load in pig nursery units.

Science.gov (United States)

Luyckx, K; Millet, S; Van Weyenberg, S; Herman, L; Heyndrickx, M; Dewulf, J; De Reu, K

2016-10-19

Biosecurity measures such as cleaning, disinfection and a vacancy period between production cycles on pig farms are essential to prevent disease outbreaks. No studies have tested the effect of a longer vacancy period on bacterial load in nursery units. The present study evaluated the effect of a 10-day vacancy period in pig nursery units on total aerobic flora, Enterococcus spp., Escherichia coli, faecal coliforms and methicillin resistant Staphylococcus aureus (MRSA). Three vacancy periods of 10 days were monitored, each time applied in 3 units. The microbiological load was measured before disinfection and at 1, 4, 7 and 10 days after disinfection. No significant decrease or increase in E. coli, faecal coliforms, MRSA and Enterococcus spp. was noticed. Total aerobic flora counts were the lowest on day 4 after disinfection (i.e. 4.07 log CFU/625 cm 2 ) (P disinfection, drinking nipples were still mostly contaminated with total aerobic flora (i.e. 5.32 log CFU/625 cm 2 ) and Enterococcus spp. (i.e. 95 % of the samples were positive) (P disinfection with no extra biosecurity measures has no impact on the environmental load of total aerobic flora, E. coli, faecal coliforms, MRSA and Enterococcus spp..

Acceptor Type Vacancy Complexes In As-Grown ZnO

International Nuclear Information System (INIS)

Zubiaga, A.; Tuomisto, F.; Zuniga-Perez, J.

2010-01-01

One of the many technological areas that ZnO is interesting for is the construction of opto-electronic devices working in the blue-UV range as its large band gap (∼3.4 eV at 10 K) makes them suitable for that purpose. As-grown ZnO shows generally n-type conductivity partially due to the large concentration of unintentional shallow donors, like H, but impurities can also form complexes with acceptor type defects (Zn vacancy) leading to the creation of compensating defects. Recently, Li Zn and Na Zn acceptors have been measured and H could form similar type of defects. Doppler Broadening Positron Annihilation spectroscopy experimental results on the observation of Zn related vacancy complexes in ZnO thin films, as-grown, O implanted and Al doped will be presented. Results show that as-grown ZnO film show small Zn vacancy related complexed that could be related to presence of H as a unintentional doping element.

Acceptor Type Vacancy Complexes In As-Grown ZnO

Science.gov (United States)

Zubiaga, A.; Tuomisto, F.; Zuñiga-Pérez, J.

2010-11-01

One of the many technological areas that ZnO is interesting for is the construction of opto-electronic devices working in the blue-UV range as its large band gap (˜3.4 eV at 10 K) makes them suitable for that purpose. As-grown ZnO shows generally n-type conductivity partially due to the large concentration of unintentional shallow donors, like H, but impurities can also form complexes with acceptor type defects (Zn vacancy) leading to the creation of compensating defects. Recently, LiZn and NaZn acceptors have been measured and H could form similar type of defects. Doppler Broadening Positron Annihilation spectroscopy experimental results on the observation of Zn related vacancy complexes in ZnO thin films, as-grown, O implanted and Al doped will be presented. Results show that as-grown ZnO film show small Zn vacancy related complexed that could be related to presence of H as a unintentional doping element.

Role of nitrogen vacancies in cerium doped aluminum nitride

Energy Technology Data Exchange (ETDEWEB)

Majid, Abdul, E-mail: abdulmajid40@yahoo.com [Department of Physics, University of Gujrat, Gujrat (Pakistan); Department of Adaptive Machine Systems, Osaka University, Osaka (Japan); Asghar, Farzana [Department of Physics, University of Gujrat, Gujrat (Pakistan); Rana, Usman Ali; Ud-Din Khan, Salah [Sustainable Energy Technologies Center, College of Engineering, King Saud University, PO-Box 800, Riyadh 11421 (Saudi Arabia); Yoshiya, Masato [Department of Adaptive Machine Systems, Osaka University, Osaka (Japan); Hussain, Fayyaz [Physics Department, Bahauddin Zakarya University, Multan (Pakistan); Ahmad, Iftikhar [Department of Mathematics, University of Gujrat, Gujrat (Pakistan)

2016-08-15

In this report, a systematic density functional theory based investigation to explain the character of nitrogen vacancies in structural, electronic and magnetic properties of Ce doped wurtzite AlN is presented. The work demonstrates the modification in the properties of the material upon doping thereby addressing dopant concentration and inter-dopant distance. The presence of anionic vacancy reveals spin polarization and introduction of magnetic character in the structure. The doping produced the magnetic character in the material which was of ferromagnetic nature in most cases except the situation when dopants separated by largest distance of 5.873 Å. The calculated values of total energy and exchange energy suggested the configuration including Ce{sub Al}–V{sub N} complex is more favorable and exhibits ferromagnetic ordering. - Highlights: • Ce doped AlN with and without nitrogen vacancy. • Dopant at nearest neighbor site introduce ferromagnetism. • Ce{sub Al}–V{sub N} complex is favorable in Ce:AlN.

Role of nitrogen vacancies in cerium doped aluminum nitride

International Nuclear Information System (INIS)

Majid, Abdul; Asghar, Farzana; Rana, Usman Ali; Ud-Din Khan, Salah; Yoshiya, Masato; Hussain, Fayyaz; Ahmad, Iftikhar

2016-01-01

In this report, a systematic density functional theory based investigation to explain the character of nitrogen vacancies in structural, electronic and magnetic properties of Ce doped wurtzite AlN is presented. The work demonstrates the modification in the properties of the material upon doping thereby addressing dopant concentration and inter-dopant distance. The presence of anionic vacancy reveals spin polarization and introduction of magnetic character in the structure. The doping produced the magnetic character in the material which was of ferromagnetic nature in most cases except the situation when dopants separated by largest distance of 5.873 Å. The calculated values of total energy and exchange energy suggested the configuration including Ce Al –V N complex is more favorable and exhibits ferromagnetic ordering. - Highlights: • Ce doped AlN with and without nitrogen vacancy. • Dopant at nearest neighbor site introduce ferromagnetism. • Ce Al –V N complex is favorable in Ce:AlN.

Charge Inversion of Phospholipids by Dimetal Complexes for Positive Ion-Mode Electrospray Ionization Mass Spectrometry Analysis

DEFF Research Database (Denmark)

Svane, Simon; Gorshkov, Vladimir; Kjeldsen, Frank

2015-01-01

charges per phosphate group. Three different phosphoinositide phosphates (mono-, di-, and triphosphorylated inositides), a phosphatidic acid, a phosphatidylcholine, a phosphatidylethanolamine, and a phosphatidylglycerol were investigated. The intensities obtained in positive ion-mode of phosphoinositide...... phosphates and phosphatidic acid bound to {LGa2}(5+) were between 2.5- and 116-fold higher than that of the unmodified lipids in the negative ion-mode. Native phosphoinositide ions yielded upon CID in the negative ion-mode predominantly product ions due to losses of H3PO4, PO3(-) and H2O. In comparison, CID...

A large area position-sensitive ionization chamber for heavy-ion-induced reaction studies

CERN Document Server

Pant, L M; Dinesh, B V; Thomas, R G; Saxena, A; Sawant, Y S; Choudhury, R K

2002-01-01

A large area position-sensitive ionization chamber with a wide dynamic range has been developed to measure the mass, charge and energy of the heavy ions and the fission fragments produced in heavy-ion-induced reactions. The split anode geometry of the detector makes it suitable for both particle identification and energy measurements for heavy ions and fission fragments. The detector has been tested with alpha particles from sup 2 sup 4 sup 1 Am- sup 2 sup 3 sup 9 Pu source, fission fragments from sup 2 sup 5 sup 2 Cf and the heavy-ion beams from the 14UD Mumbai Pelletron accelerator facility. Using this detector, measurements on mass and total kinetic energy distributions in heavy-ion-induced fusion-fission reactions have been carried out for a wide range of excitation energies. Results on deep inelastic collisions and mass-energy correlations on different systems using this detector setup are discussed.

Analytical and numerical studies of positive ion beam expansion for surface treatment applications

Science.gov (United States)

Lounes-Mahloul, Soumya; Bendib, Abderrezeg; Oudini, Noureddine

2018-01-01

The aim of this work is to study the expansion in vacuum, of a positive ion beam with the use of one dimensional (1D) analytic model and a two dimensional Particle-In-Cell (2D-PIC) simulation. The ion beam is extracted and accelerated from preformed plasma by an extraction system composed of two polarized parallel perforated grids. The results obtained with both approaches reveal the presence of a potential barrier downstream the extraction system which tends to reflect the ion flux. The dependence of the critical distance for which all extracted ions are reflected, is investigated as a function of the extracted ion beam current density. In particular, it is shown that the 1D model recovers the well-known Child-Langmuir law and that the 2D simulation presents a significant discrepancy with respect to the 1D prediction. Indeed, for a given value of current density, the transverse effects lead to a greater critical distance.

The role of Frenkel defect diffusion in dynamic annealing in ion-irradiated Si

Energy Technology Data Exchange (ETDEWEB)

Wallace, J. B.; Aji, L. B. Bayu; Martin, A. A.; Shin, S. J.; Shao, L.; Kucheyev, S. O.

2017-01-06

The formation of stable radiation damage in crystalline solids often proceeds via complex dynamic annealing processes, involving migration and interaction of ballistically-generated point defects. The dominant dynamic annealing processes, however, remain unknown even for crystalline Si. Here, we use a pulsed ion beam method to study defect dynamics in Si bombarded in the temperature range from -20 to 140 °C with 500 keV Ar ions. Results reveal a defect relaxation time constant of ~10–0.2 ms, which decreases monotonically with increasing temperature. The dynamic annealing rate shows an Arrhenius dependence with two well-defined activation energies of 73 ± 5 meV and 420 ± 10 meV, below and above 60 °C, respectively. Rate theory modeling, bench-marked against this data, suggests a crucial role of both vacancy and interstitial diffusion, with the dynamic annealing rate limited by the migration and interaction of vacancies.

L-shell ionization in Au by O5+ -and Ni5+ -ion impact

International Nuclear Information System (INIS)

Goyal, D.P.; Singh, B.P.; Verma, H.R.

1995-01-01

The L X-ray production cross sections in gold by 60 to 72 MeV O 5+ ions and 58 to 87 MeV Ni 5+ -ions have been measured. The L-subshell ionization cross sections derived from these experimental results have been compared with the direct ionization theories viz. plane wave Born approximation (PWBA) theory and modified perturbed-stationary-state theory with energy loss, Coulomb deflection and relativistic effects (MECPSSR). A new procedure has been described to account for the change in the yield ratio Lβ 1 /Lβ 2.15 with energy, for Ni 5+ -ion impact on gold. The L sub-shell ionization cross sections have been derived from Lβ 1 , Lβ 4 and Lβ 2.15 lines of the Lβ group in addition to those calculated by the conventional Datz TRY3 technique using Lα, Lγ 1 and Lγ 2.3 X-ray lines. From the shift in the energies of various L X-ray lines and changes in their intensities, 3 and 5 spectator vacancies in the M-and N-shells in gold have been estimated with O 5+ -ion impact while 7, 20 and 4 to 6 spectator vacancies have been inferred in the M-, N- and O-shells respectively with Ni 5+ -ion impact in the energy range of the projectiles undertaken in the present studies. (orig.)

Tunable resonances due to vacancies in graphene nanoribbons

Science.gov (United States)

Bahamon, D. A.; Pereira, A. L. C.; Schulz, P. A.

2010-10-01

The coherent electron transport along zigzag and metallic armchair graphene nanoribbons in the presence of one or two vacancies is investigated. Having in mind atomic scale tunability of the conductance fingerprints, the primary focus is on the effect of the distance to the edges and intervacancies spacing. An involved interplay of vacancies sublattice location and nanoribbon edge termination, together with the spacing parameters lead to a wide conductance resonance line-shape modification. Turning on a magnetic field introduces a new length scale that unveils counterintuitive aspects of the interplay between purely geometric aspects of the system and the underlying atomic scale nature of graphene.

Vacancy induced half-metallicity in half-Heusler semiconductors

KAUST Repository

Zhu, Zhiyong

2011-09-28

First-principles calculations are performed to investigate the effect of vacancies on the electronic structure and magnetic properties of the two prototypical half-Heusler semiconductors NiTiSn and CoTiSb. The spin degeneracy of the host materials is broken for all types of isolated vacancies under consideration, except for Ni-deficient NiTiSn. A half-metallic character is identified in Sn-deficient NiTiSn and Co/Ti/Sb-deficient CoTiSb. We can explain our findings by introducing an extending Slater-Pauling rule for systems with defects. A ferromagnetic ordering of the local moments due to double exchange appears to be likely.

Enhanced Photocatalytic Activity of Vacuum-activated TiO2 Induced by Oxygen Vacancies.

Science.gov (United States)

Dong, Guoyan; Wang, Xin; Chen, Zhiwu; Lu, Zhenya

2018-05-01

TiO 2 (Degussa P25) photocatalysts harboring abundant oxygen vacancies (Vacuum P25) were manufactured using a simple and economic Vacuum deoxidation process. Control experiments showed that temperature and time of vacuum deoxidation had a significant effect on Vacuum P25 photocatalytic activity. After 240 min of visible light illumination, the optimal Vacuum P25 photocatalysts (vacuum deoxidation treated at 330 °C for 3 h) reach as high as 94% and 88% of photodegradation efficiency for rhodamine B (RhB) and tetracycline, respectively, which are around 4.5 and 4.9 times as that of pristine P25. The XPS, PL and EPR analyses indicated that the oxygen vacancies were produced in the Vacuum P25 during the vacuum deoxidation process. The oxygen vacancy states can produce vacancy energy level located below the conduction band minimum, which resulting in the bandgap narrowing, thus extending the photoresponse wavelength range of Vacuum P25. The positron annihilation analysis indicated that the concentrations ratio of bulk and surface oxygen vacancies could be adjusted by changing the vacuum deoxidation temperature and time. Decreasing the ratio of bulk and surface oxygen vacancies was shown to improve photogenerated electron-hole pair separation efficiency, which leads to an obvious enhancement of the visible photocatalytic activities of Vacuum P25. © 2017 The American Society of Photobiology.

76 FR 75899 - Announcement of Vacancy on the Osage Tribal Education Committee

Science.gov (United States)

2011-12-05

... DEPARTMENT OF THE INTERIOR Bureau of Indian Affairs Announcement of Vacancy on the Osage Tribal Education Committee AGENCY: Bureau of Indian Education, Interior. ACTION: Notice. SUMMARY: The Bureau of Indian Education is announcing that a vacancy has occurred on the Osage Tribal Education Committee. This...

Analysis of intensities of positive and negative ion species from silicon dioxide films using time-of-flight secondary ion mass spectrometry and electronegativity of fragments

International Nuclear Information System (INIS)

Chiba, Kiyoshi

2010-01-01

Intensities of positive and negative ion species emitted from thermally oxidized and plasma-enhanced chemical vapor deposited (PECVD) SiO 2 films were analyzed using time-of-flight secondary ion mass spectrometry (TOF-SIMS) and the Saha-Boltzmann equation. Intensities of positive and negative secondary ion species were normalized to those of 28 Si + and 28 Si - ions, respectively, and an effective temperature of approximately (7.2 ± 0.1) x 10 3 K of the sputtered region bombarded with pulsed 22 kV Au 3 + primary ions was determined. Intensity spectra showed polarity dependence on both n and m values of Si n O m fragments, and a slight shift to negative polarity for PECVD SiO 2 compared to thermally oxidized SiO 2 films. By dividing the intensity ratios of negative-to-positive ions for PECVD SiO 2 by those for thermally oxidized SiO 2 films to cancel statistical factors, the difference in absolute electronegativity (half the sum of ionization potential and electron affinity of fragments) between both films was obtained. An increase in electronegativity for SiO m (m = 1, 2) and Si 2 O m (m = 1-4) fragments for PECVD SiO 2 films compared to thermally oxidized films was obtained to be 0.1-0.2 Pauling units, indicating a more covalent nature of Si-O bonds for PECVD SiO 2 films compared to the thermally oxidized SiO 2 films.

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

Science.gov (United States)

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

2018-04-01

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

Stability, magnetic and electronic properties of cobalt–vacancy defect pairs in graphene: A first-principles study

International Nuclear Information System (INIS)

Raji, Abdulrafiu T.; Lombardi, Enrico B.

2015-01-01

We report a first-principles investigation of the structural, electronic and magnetic properties of cobalt–vacancy defect complexes in graphene, within the framework of density-functional theory (DFT), incorporating DFT+U. Specifically, we consider the interactions of cobalt and vacancies in graphene, at varying separations and sub-lattices. We show that it is energetically favorable for substitutional Co in graphene to trap an additional vacancy in graphene, forming a Co–vacancy complex. In all the configurations considered, the most stable configuration is when the Co atom is embedded in a divacancy. The magnetic moment induced on the cobalt atom varies as the vacancy–cobalt separation changes, depending not only on the separation, but also on the sub-lattice of the vacancy relative to cobalt. Furthermore, for each separation and sub-lattice considered, the linear density of states of graphene is modified such that Dirac point is either not discernible or has shifted above the Fermi energy. Since individual vacancies or transition metal (TM) atoms, such as cobalt in graphene, have mostly been studied in isolation up to now, ignoring possible transition metal–vacancy interactions, these results have important implications to the fundamental understanding of TM–vacancy defect interactions in graphene

First operational experience with the positive-ion injector of ATLAS

International Nuclear Information System (INIS)

Bollinger, L.M.; Pardo, R.C.; Shepard, K.W.; Billquist, P.J.; Bogaty, J.M.; Clifft, B.E.; Harkewicz, R.; Joh, K.; Markovich, P.K.; Munson, F.H.; Zinkann, G.; Nolen, J.A.

1992-01-01

A Positive-Ion Injector (PH) designed to enable ATLAS to accelerate all stable nuclei has been completed and successfully tested. This new injector system consists of an ECR source on a 350-kV platform coupled to a 12-MV superconducting injector linac formed with four different types of independently-phased 4-gap accelerating structures. The injector linac is configured to be optimum for the acceleration of uranium ions from 0.029 to ∼ 1.1 MeV/u. When ions with q/A > 0. 1 are accelerated by PII and injected into the main ATLAS linac, CW beams with energies over 6 MeV/u can be delivered to the experimental areas. Since its completion in March 1992, PII has been tested by accelerating 3O Si 7+ , 40 Ar ll+ , 132 Xe 13+ , and 208 Pb 24+ . For all of these, transmission through the injecter linac was ∼ 100% of the pre-bunched beam, which corresponds to ∼ 60% of the DC beam from the source. The accelerating fields of the superconducting resonators were somewhat greater than the design goals, and the whole system ran stably for long periods of time

Multiplex Mass Spectrometric Imaging with Polarity Switching for Concurrent Acquisition of Positive and Negative Ion Images

Science.gov (United States)

Korte, Andrew R.; Lee, Young Jin

2013-06-01

We have recently developed a multiplex mass spectrometry imaging (MSI) method which incorporates high mass resolution imaging and MS/MS and MS3 imaging of several compounds in a single data acquisition utilizing a hybrid linear ion trap-Orbitrap mass spectrometer (Perdian and Lee, Anal. Chem. 82, 9393-9400, 2010). Here we extend this capability to obtain positive and negative ion MS and MS/MS spectra in a single MS imaging experiment through polarity switching within spiral steps of each raster step. This methodology was demonstrated for the analysis of various lipid class compounds in a section of mouse brain. This allows for simultaneous imaging of compounds that are readily ionized in positive mode (e.g., phosphatidylcholines and sphingomyelins) and those that are readily ionized in negative mode (e.g., sulfatides, phosphatidylinositols and phosphatidylserines). MS/MS imaging was also performed for a few compounds in both positive and negative ion mode within the same experimental set-up. Insufficient stabilization time for the Orbitrap high voltage leads to slight deviations in observed masses, but these deviations are systematic and were easily corrected with a two-point calibration to background ions.

Internal positron source production with a cyclotron and vacancy study in silicon

Energy Technology Data Exchange (ETDEWEB)

Kawasuso, Atsuo; Masuno, Shin-ichi; Okada, Sohei [Japan Atomic Energy Research Inst., Takasaki, Gunma (Japan). Takasaki Radiation Chemistry Research Establishment; Hasegawa, Masayuki; Suezawa, Masashi

1997-03-01

In order to detect thermal vacancies in Si, in situ positron annihilation measurement has been performed using an internal source method. An increase (decrease) in S-parameter (W-parameter) was observed above 1200degC. It was explained in terms of the formation of thermal vacancies. (author)

Oxygen Vacancy-Mediated ZnO Nanoparticle Photocatalyst for Degradation of Methylene Blue

Directory of Open Access Journals (Sweden)

Qiuping Zhang

2018-02-01

Full Text Available ZnO nanoparticles (NPs are synthesized by deoxidizing ZnO powder in a vacuum drying process. This process reduces the size of the NPs and increases the concentration of oxygen vacancies on their surfaces. ZnO NPs with sufficient oxygen vacancies are highly effective for the photodecomposition of methylene blue (MB dye in water under ultraviolet irradiation. The MB degradation efficiency exceeds 99 percent after 50 min of light irradiation, and the catalytic property of the NPs remains stable over several complete degradation cycles. It is revealed that the concentration of oxygen vacancies on the surface, and the photocatalytic activity, are both higher for smaller NPs. Oxygen vacancies reduce the recombination rate of photo-generated charge carriers by capturing the electrons and hence, improve the efficiency of redox reactions. In addition, a smaller particle size leads to a larger specific surface area and a higher photonic efficiency for the ZnO NPs.

Dependence of the electrical properties of defective single-walled carbon nanotubes on the vacancy density

International Nuclear Information System (INIS)

Luo Yu-Pin; Tien Li-Gan; Tsai Chuen-Horng; Lee Ming-Hsien; Li Feng-Yin

2011-01-01

The relationship between the electric properties and the vacancy density in single-walled carbon nanotubes has been investigated from first principles as well as the dependence of the influencing range of a vacancy in the nanotube on the nanotube chirality. Compared with the long-range interaction of the vacancies in a single-walled carbon nanotube with non-zero chiral angle, a much shorter interaction was found between vacancies in a zigzag single-walled carbon nanotube. In this study, we investigated the bandstructure fluctuations caused by the nanotube strain, which depends on both the vacancy density and the tube chirality. These theoretical results provide new insight to understand the relationship between the local deformation of a defective single-walled carbon nanotube and its measurable electronic properties. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Characterization of vacancy defects in Cu(In,GaSe2 by positron annihilation spectroscopy

Directory of Open Access Journals (Sweden)

M. R. M. Elsharkawy

2016-12-01

Full Text Available The photovoltaic performance of Cu(In1-x,GaxSe2 (CIGS materials is commonly assumed to be degraded by the presence of vacancy-related defects. However, experimental identification of specific vacancy defects remains challenging. In this work we report positron lifetime measurements on CIGS crystals with x = 0, and x = 0.05, saturation trapping to two dominant vacancy defect types, in both types of crystal, is observed and found to be independent of temperature between 15–300 K. Atomic superposition method calculations of the positron lifetimes for a range of vacancy defects in CIS and CGS are reported. The calculated lifetimes support the assignment of the first experimental lifetime component to monovacancy or divacancy defects, and the second to trivacancies, or possibly the large In-Se divacancy. Further, the calculated positron parameters obtained here provide evidence that positron annihilation spectroscopy has the capability to identify specific vacancy-related defects in the Cu(In1-x,GaxSe2 chalcogenides.

Effect of triangular vacancy defect on thermal conductivity and thermal rectification in graphene nanoribbons

Energy Technology Data Exchange (ETDEWEB)

Yang, Ping, E-mail: yangpingdm@ujs.edu.cn [Laboratory of Advanced Manufacturing and Reliability for MEMS/NEMS/OEDS, Jiangsu University, Zhenjiang 212013 (China); Li, Xialong; Zhao, Yanfan [Laboratory of Advanced Manufacturing and Reliability for MEMS/NEMS/OEDS, Jiangsu University, Zhenjiang 212013 (China); Yang, Haiying [School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013 (China); Wang, Shuting, E-mail: wangst@mail.hust.edu.cn [School of Mechanical Science and Engineering, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China)

2013-11-01

We investigate the thermal transport properties of armchair graphene nanoribbons (AGNRs) possessing various sizes of triangular vacancy defect within a temperature range of 200–600 K by using classical molecular dynamics simulation. The results show that the thermal conductivities of the graphene nanoribbons decrease with increasing sizes of triangular vacancy defects in both directions across the whole temperature range tested, and the presence of the defect can decrease the thermal conductivity by more than 40% as the number of removed cluster atoms is increased to 25 (1.56% for vacancy concentration) owing to the effect of phonon–defect scattering. In the meantime, we find the thermal conductivity of defective graphene nanoribbons is insensitive to the temperature change at higher vacancy concentrations. Furthermore, the dependence of temperatures and various sizes of triangular vacancy defect for the thermal rectification ration are also detected. This work implies a possible route to achieve thermal rectifier for 2D materials by defect engineering.

The effect of carbon and boron on the accumulation of vacancy-oxygen complexes in silicon

International Nuclear Information System (INIS)

Akhmetov, V.D.; Bolotov, V.V.

1980-01-01

By means of IR-absorption measurements the dose dependencies of the concentrations of vacancy-oxygen complexes (VO), interstitial oxygen atoms (Osub(I)), substitutional carbon atoms (Csub(S)) and interstitial carbon-oxygen complexes (Csub(I)Osub(I)) in n- and p-type silicon irradiated with 1.1 MeV electrons have been investigated. The observed increase of the production rate of VO-complexes with the rise of carbon and boron atoms concentrations (these impurities act as sinks for silicon interstitial atoms) has been explained in terms of annihilation of the vacancies and interstitials on the oxygen atoms. The results obtained show that boron atoms are more effective sinks than carbon atoms for the interstitial silicon atoms. That seems to be connected not only with the higher probability of boron injection into interstitial position but also with the further capture of interstitial silicon atoms on the interstitial boron, i.e. with the interstitial cluster formation. (author)

Positive ion irradiation facility

International Nuclear Information System (INIS)

Braby, L.A.

1985-01-01

Many questions about the mechanisms of the response of cells to ionizing radiation can best be investigated using monoenergetic heavy charged particle beams. Questions of the role of different types of damage in the LET effect, for example, are being answered by comparing repair kinetics for damage induced by electrons with that produced by helium ions. However, as the models become more sophicated, the differences between models can be detected only with more precise measurements, or by combining high- and low-LET irradiations in split-dose experiments. The design of the authors present cell irradiation beam line has limited the authors to irradiating cells in a partial vacuum. A new way to mount the dishes and bring the beam to the cells was required. Several means of irradiating cells in mylar-bottom dishes have been used at other laboratories. For example at the RARAF Facility, the dual ion experiments are done with the dish bottom serving as the beam exit window but the cells are in a partial vacuum to prevent breaking the window. These researchers have chosen instead to use the dish bottom as the beam window and to irradiate the entire dish in a single exposure. A special, very fast pumping system will be installed at the end of the beam line. This system will make it possible to irradiate cells within two minutes of installing them in the irradiation chamber. In this way, the interaction of electron and ion-induced damage in Chlamydomonas can be studied with time between doses as short as 5 minutes

The beam bunching and transport system of the Argonne positive ion injector

International Nuclear Information System (INIS)

Den Hartog, P.K.; Bogaty, J.M.; Bollinger, L.M.; Clifft, B.E.; Pardo, R.C.; Shepard, K.W.

1989-01-01

A new positive ion injector (PII) is currently under construction at Argonne that will replace the existing 9-MV tandem electrostatic accelerator as an injector into ATLAS. It consists of an electron-cyclotron resonance-ion source on a 350-kV platform injecting into a superconducting linac optimized for very slow (β ≤ .007 c) ions. This combination can potentially produce even higher quality heavy-ion beams than are currently available from the tandem since the emittance growth within the linac is largely determined by the quality of the bunching and beam transport. The system we have implemented uses a two-stage bunching system, composed of a 4-harmonic gridded buncher located on the ECR high-voltage platform and a room temperature spiral-loaded buncher of novel design. A sinusoidal beam chopper is used for removal of tails. The beam transport is designed to provide mass resolution of M/ΔM > 250 and a doubly-isochronous beamline is used to minimize time spread due to path length differences. 4 refs., 2 figs

The beam bunching and transport system of the Argonne positive ion injector

Energy Technology Data Exchange (ETDEWEB)

Den Hartog, P.K.; Bogaty, J.M.; Bollinger, L.M.; Clifft, B.E.; Pardo, R.C.; Shepard, K.W.

1989-01-01

A new positive ion injector (PII) is currently under construction at Argonne that will replace the existing 9-MV tandem electrostatic accelerator as an injector into ATLAS. It consists of an electron-cyclotron resonance-ion source on a 350-kV platform injecting into a superconducting linac optimized for very slow (..beta.. less than or equal to .007 c) ions. This combination can potentially produce even higher quality heavy-ion beams than are currently available from the tandem since the emittance growth within the linac is largely determined by the quality of the bunching and beam transport. The system we have implemented uses a two-stage bunching system, composed of a 4-harmonic gridded buncher located on the ECR high-voltage platform and a room temperature spiral-loaded buncher of novel design. A sinusoidal beam chopper is used for removal of tails. The beam transport is designed to provide mass resolution of M/..delta..M > 250 and a doubly-isochronous beamline is used to minimize time spread due to path length differences. 4 refs., 2 figs.

Effect of single vacancy on the structural, electronic structure and magnetic properties of monolayer graphyne by first-principles

Energy Technology Data Exchange (ETDEWEB)

Yun, Jiangni, E-mail: niniyun@nwu.edu.cn; Zhang, Yanni; Xu, Manzhang; Wang, Keyun; Zhang, Zhiyong

2016-10-01

The effect of single vacancy on the structural, electronic and magnetic properties of monolayer graphyne is investigated by the first-principles calculations. The calculated results reveal that single vacancy can result in the spin polarization in monolayer graphyne and the spin polarization is sensitive to local geometric structure of the vacancy. In the case of monolayer graphyne with one single vacancy at the sp{sup 2} hybridized C site, the vacancy introduces rather weakly spin-polarized, flat bands in the band gap. Due to the localization nature of the defect-induced bands, the magnetic moment is mainly localized at the vacancy site. As for the monolayer graphyne with one single vacancy at the sp hybridized C site, one defect-induced state which is highly split appears in the band gap. The spin-up band of the defect-induced state is highly dispersive and shows considerable delocalization, suggesting that the magnetic moment is dispersed around the vacancy site. The above magnetization in monolayer graphyne with one single vacancy is possibly explained in terms of the valence-bond theory. - Graphical abstract: Calculated band structure of the monolayer graphyne without (a) and with one single vacancy at Vb site (b) and at Vr site(c), respectively. Blue and red lines represent the spin-up and spin-down bands, respectively. For the sake of clarity, the band structure near the Fermi energy is also presented on the right panel. The Fermi level is set to zero on the energy scale. - Highlights: • A Jahn-Teller distortion occurs in monolayer graphyne with single vacancy. • The spin polarization is sensitive to local geometric structure of the vacancy. • Vacancy lying at sp{sup 2} hybridized C site introduces weakly spin-polarized defect bands. • A strong spin splitting occurs when the vacancy lies at sp hybridized C site. • The magnetization is explained in terms of the valence-bond theory.

Effect of vacancies on the structure and properties of Ga{sub 2}(Se{sub 0.33}Te{sub 0.67}){sub 3}

Energy Technology Data Exchange (ETDEWEB)

Abdul-Jabbar, N. M. [Department of Nuclear Engineering, University of California, Berkeley, California 94720 (United States); Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Materials Department, University of California, Santa Barbara, California 93106 (United States); Forrest, T. R. [European Synchrotron Radiation Facility, BP 220, F-38043 Grenoble Cedex (France); Department of Physics, University of California, Berkeley, California 94720 (United States); Gronsky, R. [Department of Materials Science and Engineering, University of California, Berkeley, California 94720 (United States); Bourret-Courchesne, E. D. [Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 (United States); Wirth, B. D. [Department of Nuclear Engineering, University of California, Berkeley, California 94720 (United States); Department of Nuclear Engineering, University of Tennessee, Knoxville, Tennessee 37996 (United States)

2015-08-28

Ga{sub 2}(Se{sub 0.33}Te{sub 0.67}){sub 3} belongs to a family of materials with large intrinsic vacancy concentrations that are being actively studied due to their potential for diverse applications that include thermoelectrics and phase-change memory. In this article, the Ga{sub 2}(Se{sub 0.33}Te{sub 0.67}){sub 3} structure is investigated via synchrotron x-ray diffraction, electron microscopy, and x-ray absorption experiments. Diffraction and microscopy measurements showed that the extent of vacancy ordering in Ga{sub 2}(Se{sub 0.33}Te{sub 0.67}){sub 3} is highly dependent on thermal annealing. It is posited that stoichiometric vacancies play a role in local atomic distortions in Ga{sub 2}(Se{sub 0.33}Te{sub 0.67}){sub 3} (based on the fine structure signals in the collected x-ray absorption spectra). The effect of vacancy ordering on Ga{sub 2}(Se{sub 0.33}Te{sub 0.67}){sub 3} material properties is also examined through band gap and Hall effect measurements, which reveal that the Ga{sub 2}(Se{sub 0.33}Te{sub 0.67}){sub 3} band gap redshifts by ≈0.05 eV as the vacancies order and accompanied by gains in charge carrier mobility. The results serve as an encouraging example of altering material properties via intrinsic structural rearrangement as opposed to extrinsic means, such as doping.

Vacancy behavior in a compressed fcc Lennard-Jones crystal

International Nuclear Information System (INIS)

Beeler, J.R. Jr.

1981-12-01

This computer experiment study concerns the determination of the stable vacancy configuration in a compressed fcc Lennard-Jones crystal and the migration of this defect in a compressed crystal. Isotropic and uniaxial compression stress conditions were studied. The isotropic and uniaxial compression magnitudes employed were 0.94 less than or equal to eta less than or equal to 1.5, and 1.0 less than or equal to eta less than or equal to 1.5, respectively. The site-centered vacancy (SCV) was the stable vacancy configuration whenever cubic symmetry was present. This includes all of the isotropic compression cases and the particular uniaxial compression case (eta = √2) that give a bcc structure. In addition, the SCV was the stable configuration for uniaxial compression eta 1.20, the SV-OP is an extended defect and, therefore, a saddle point for SV-OP migration could not be determined. The mechanism for the transformation from the SCV to the SV-OP as the stable form at eta = 1.29 appears to be an alternating sign [101] and/or [011] shear process

Superabundant vacancies in fcc metals: A combination of ab-initio, thermodynamic and kinetics approaches

Energy Technology Data Exchange (ETDEWEB)

Nazarov, Roman; Hickel, Tilmann; Neugebauer, Joerg [Max-Planck-Institut fuer Eisenforschung, Duesseldorf (Germany)

2011-07-01

A dramatic increase of the vacancy concentration in a H-rich atmosphere, the so called superabundant vacancy formation, has been experimentally observed in several metals and alloys. In order to study this phenomenon we systematically applied density functional theory to a large set of fcc metals. We found that a large amount of H can be trapped by a monovacancy with, e.g., up to 15 H atoms in an Al vacancy, up to 12 H atoms in the case of Pd and more than 17 H atoms for Pb. Based on the defect formation energies from DFT calculations, we have constructed a thermodynamic model that determines the equilibrium concentration of point defects as a function of temperature and H chemical potential. By applying this approach we revealed that the vacancy concentration can indeed strongly increase if H is added. To understand the phenomenon of accelerated self-diffusion in a H-rich atmosphere we coupled the information on the number of vacancies from the thermodynamic treatment with self-diffusion barriers obtained from DFT calculations. Using this approach we found that the self-diffusion coefficient is reduced not only due to the increased vacancy concentration, but also as a result of a H-induced lubricant effect.

Démocratie et vacances, éléments de débat

Directory of Open Access Journals (Sweden)

Christophe Terrier

2002-04-01

Full Text Available Et si la démocratie avait achoppé sur les vacances ? ou plutôt sur la non-prise en compte des vacances par le politique ? Il y a quelques mois, quand les professionnels du tourisme, inquiets de l'impact négatif prévisible pour leurs entreprises de la coïncidence éventuelle des dates d'élection avec les vacances scolaires, pressaient le gouvernement de questions sur la fixation de ces dates, ils s'étaient entendu répondre –avec suffisance ?- que les dates d'élection n'étaient pas la préoccupa...

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

Energy Technology Data Exchange (ETDEWEB)

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

2016-07-01

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

Vacancy defects in electron-irradiated ZnO studied by Doppler broadening of annihilation radiation

Science.gov (United States)

Chen, Z. Q.; Betsuyaku, K.; Kawasuso, A.

2008-03-01

Vacancy defects in ZnO induced by electron irradiation were characterized by the Doppler broadening of annihilation radiation measurements together with the local density approximation calculations. Zinc vacancies (VZn) are responsible for positron trapping in the as-irradiated state. These are annealed out below 200°C . The further annealing at 400°C results in the formation of secondary defects attributed to the complexes composed of zinc vacancies and zinc antisites (VZn-ZnO) .

Creating nitrogen–vacancy ensembles in diamond for coupling with flux qubit

International Nuclear Information System (INIS)

Zheng Ya-Rui; Xing Jian; Chang Yan-Chun; Yan Zhi-Guang; Deng Hui; Wu Yu-Lin; Lü Li; Pan Xin-Yu; Zhu Xiao-Bo; Zheng Dong-Ning

2017-01-01

Hybrid quantum system of negatively charged nitrogen−vacancy (NV − ) centers in diamond and superconducting qubits provide the possibility to extend the performances of both systems. In this work, we numerically simulate the coupling strength between NV − ensembles and superconducting flux qubits and obtain a lower bound of 10 16 cm −3 for NV − concentration to achieve a sufficiently strong coupling of 10 MHz when the gap between NV-ensemble and flux qubit is 0. Moreover, we create NV − ensembles in different types of diamonds by 14 N + and 12 C + ion implantation, electron irradiation, and high temperature annealing. We obtain an NV − concentration of 1.05 × 10 16 cm −3 in the diamond with 1-ppm nitrogen impurity, which is expected to have a long coherence time for the low nitrogen impurity concentration. This shows a step toward performance improvement of flux qubit-NV − hybrid system. (paper)

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

DEFF Research Database (Denmark)

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

1999-01-01

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

Temperature-dependent ion beam mixing

International Nuclear Information System (INIS)

Rehn, L.E.; Alexander, D.E.

1993-08-01

Recent work on enhanced interdiffusion rates during ion-beam mixing at elevated temperatures is reviewed. As discussed previously, expected increase in ion-beam mixing rates due to 'radiation-enhanced diffusion' (RED), i.e. the free migration of isolated vacancy and interstitial defects, is well documented in single-crystal specimens in the range of 0.4 to 0.6 of absolute melting temperature. In contrast, the increase often observed at somewhat lower temperatures during ion-beam mixing of polycrystalline specimens is not well understood. However, sufficient evidence is available to show that this increase reflects intracascade enhancement of a thermally-activated process that also occurs without irradiation. Recent evidence is presented which suggests that this process is Diffusion-induced Grain-Boundary Migration (DIGM). An important complementary conclusion is that because ion-beam mixing in single-crystal specimens exhibits no significant temperature dependence below that of RED, models that invoke only irradiation-specific phenomena, e.g., cascade-overlap, thermal-spikes, or liquid-diffusion, and hence which predict no difference in mixing behavior between single- or poly-crystalline specimens, cannot account for the existing results

Calculation of the substitutional fraction of ion-implanted He in an α-Fe target

Science.gov (United States)

Erhart, Paul; Marian, Jaime

2011-07-01

Ion-implantation is a useful technique to study irradiation damage in nuclear materials. To study He effects in nuclear fusion conditions, He is co-implanted with damage ions to reproduce the correct He/dpa ratios in the desired or available depth range. However, the short-term fate of these He ions, i.e. over the time scales of their own collisional phase, has not been yet unequivocally established. Here we present a computational study of the short-term evolution of He implantation in an Fe substrate at 700 K to approximate the conditions encountered in dual ion-implantation studies in ferritic materials. Using a combination of SRIM, molecular dynamics and kinetic Monte Carlo (kMC), we calculate the fraction of He atoms that end up in substitutional sites shortly after implantation, i.e. before they contribute to long-term microstructural evolution. We find that fractions of at most 3% should be expected for most implantation studies. Additionally, to inform the kMC calculations, we carry out an exhaustive calculation of interstitial He migration energy barriers in the vicinity of matrix vacancies and find that they vary from approximately 20-60 meV depending on the separation and orientation of the He-vacancy pair.

Calculation of the substitutional fraction of ion-implanted He in an α-Fe target

International Nuclear Information System (INIS)

Erhart, Paul; Marian, Jaime

2011-01-01

Ion-implantation is a useful technique to study irradiation damage in nuclear materials. To study He effects in nuclear fusion conditions, He is co-implanted with damage ions to reproduce the correct He/dpa ratios in the desired or available depth range. However, the short-term fate of these He ions, i.e. over the time scales of their own collisional phase, has not been yet unequivocally established. Here we present a computational study of the short-term evolution of He implantation in an Fe substrate at 700 K to approximate the conditions encountered in dual ion-implantation studies in ferritic materials. Using a combination of SRIM, molecular dynamics and kinetic Monte Carlo (kMC), we calculate the fraction of He atoms that end up in substitutional sites shortly after implantation, i.e. before they contribute to long-term microstructural evolution. We find that fractions of at most 3% should be expected for most implantation studies. Additionally, to inform the kMC calculations, we carry out an exhaustive calculation of interstitial He migration energy barriers in the vicinity of matrix vacancies and find that they vary from approximately 20-60 meV depending on the separation and orientation of the He-vacancy pair.

Rayleigh scattering from ions near threshold

International Nuclear Information System (INIS)

Roy, S.C.; Gupta, S.K.S.; Kissel, L.; Pratt, R.H.

1988-01-01

Theoretical studies of Rayleigh scattering of photons from neon atoms with different degrees of ionization, for energies both below and above the K-edges of the ions, are presented. Some unexpected structures both in Rayleigh scattering and in photoionization from neutral and weakly ionized atoms, very close to threshold, have been reported. It has recently been realized that some of the predicted structures may have a nonphysical origin and are due to the limitation of the independent-particle model and also to the use of a Coulombic Latter tail. Use of a K-shell vacancy potential - in which an electron is assumed to be removed from the K-shell - in calculating K-shell Rayleigh scattering amplitudes removes some of the structure effects near threshold. We present in this work a discussion of scattering angular distributions and total cross sections, obtained utilizing vacancy potentials, and compare these predictions with those previously obtained in other potential model. (author) [pt

Sensing properties of perovskite oxide La0.5SR0.5Co0-3-d obtained by using pulsed laser deposition

NARCIS (Netherlands)

Dam, T.V.A.; Olthuis, Wouter; Bergveld, Piet

2004-01-01

La1−xSrxCoO3−δ belongs to the group of perovskite oxides of the ABO3 structure, with a trivalent rare earth in the A position (La) and a trivalent metal ion in the B position (Co). Doping with divalent Sr-ions at the trivalent La-positions creates oxygen vacancies which give the oxide catalytic

Positronium bloch function, and trapping of positronium in vacancies, in ice

International Nuclear Information System (INIS)

Mogensen, O.E.; Eldrup, M.

1977-08-01

Positron annihilation techniques were used to study the behaviour of positronium (Ps) in pure light and heavy ice in the temperature interval -185 2 was extracted by very detailed computer analyses. A nearly-free-Ps theory, including phonon influence, could not explain the temperature dependence of /Asub(g vector)/ 2 . The Ps trapping in vacancies could not be explained in detail in terms of several models, including the simple 'trapping model'. A main difficulty was the fact that para-Ps and ortho-Ps are trapped at roughly the same amount at a certain vacancy concentration. Our results imply a high (several ppm) vacancy concentration at the melting point in ice in agreement with other independent estimates. This fact might introduce pronounced changes in currently accepted theories of the electrical properties of ice. (author)

Vacancy-induced magnetism in BaTiO3(001) thin films based on density functional theory.

Science.gov (United States)

Cao, Dan; Cai, Meng-Qiu; Hu, Wang-Yu; Yu, Ping; Huang, Hai-Tao

2011-03-14

The origin of magnetism induced by vacancies on BaTiO(3)(001) surfaces is investigated systematically by first-principles calculations within density-functional theory. The calculated results show that O vacancy is responsible for the magnetism of the BaO-terminated surface and the magnetism of the TiO(2)-terminated surface is induced by Ti vacancy. For the BaO-terminated surface, the magnetism mainly arises from the unpaired electrons that are localized in the O vacancy basin. In contrast, for the TiO(2)-terminated surface, the magnetism mainly originates from the partially occupied O-2p states of the first nearest neighbor O atoms surrounding the Ti vacancy. These results suggest the possibility of implementing magneto-electric coupling in conventional ferroelectric materials.

Influence of ion irradiation induced defects on mechanical properties of copper nanowires

International Nuclear Information System (INIS)

Li, Weina; Sun, Lixin; Xue, Jianming; Wang, Jianxiang; Duan, Huiling

2013-01-01

The mechanical properties of copper nanowires irradiated with energetic ions have been investigated by using molecular dynamics simulations. The Cu ions with energies ranging from 0.2 to 8.0 keV are used in our simulation, and both the elastic properties and yields under tension and compression are analyzed. The results show that two kinds of defects, namely point defects and stacking faults, appear in the irradiated nanowires depending on the incident ion energy. The Young modulus is significantly reduced by the ion irradiation, and the reduction magnitude depends on the vacancy number, which is determined by the ion energy. Moreover, the irradiated nanowires yield at a smaller strain, compared with the unirradiated nanowire. The mechanism for these changes are also discussed

Influence of surface vacancy defects on the carburisation of Fe 110 surface by carbon monoxide

Energy Technology Data Exchange (ETDEWEB)

Chakrabarty, Aurab, E-mail: aurab.chakrabarty@qatar.tamu.edu; Bouhali, Othmane [Texas A& M University at Qatar, P.O. Box 23874, Doha (Qatar); Mousseau, Normand [Département de Physique and RQMP, Université de Montréal, Case Postale 6128, Succursale Centre-Ville, Montréal (QC) H3C 3J7 (Canada); Becquart, Charlotte S. [UMET, UMR CNRS 8207, ENSCL, Université Lille I, 59655 Villeneuve d’Ascq cédex (France); El-Mellouhi, Fedwa, E-mail: felmellouhi@qf.org.qa [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, P.O. Box 5825 Doha (Qatar)

2016-07-28

Adsorption and dissociation of gaseous carbon monoxide (CO) on metal surfaces is one of the most frequently occurring processes of carburisation, known as primary initiator of metal dusting corrosion. Among the various factors that can significantly influence the carburisation process are the intrinsic surface defects such as single surface vacancies occurring at high concentrations due to their low formation energy. Intuitively, adsorption and dissociation barriers of CO are expected to be lowered in the vicinity of a surface vacancy, due to the strong attractive interaction between the vacancy and the C atom. Here the adsorption energies and dissociation pathways of CO on clean and defective Fe 110 surface are explored by means of density functional theory. Interestingly, we find that the O adatom, resulting from the CO dissociation, is unstable in the electron-deficit neighbourhood of the vacancy due to its large electron affinity, and raises the barrier of the carburisation pathway. Still, a full comparative study between the clean surface and the vacancy-defected surface reveals that the complete process of carburisation, starting from adsorption to subsurface diffusion of C, is more favourable in the vicinity of a vacancy defect.