WorldWideScience

Sample records for thermal vacancy content

  1. 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

  2. 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

  3. 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.

  4. Impact of vacancies on the thermal conductivity of graphene nanoribbons: A molecular dynamics simulation study

    Directory of Open Access Journals (Sweden)

    Maliha Noshin

    2017-01-01

    Full Text Available Equilibrium molecular dynamics simulation using 2nd generation Reactive Bond Order interatomic potential has been performed to model the thermal transport of nanometer sized zigzag defected graphene nanoribbons (GNRs containing several types of vacancies. We have investigated the thermal conductivity of defected GNRs as a function of vacancy concentration within a range of 0.5% to 5% and temperature ranging from 300K to 600K, along with a comparative analysis of those for pristine GNRs. We find that, a vacancy concentration of 0.5% leads to over 90% reduction in the thermal conductivity of GNRs. At low defect concentration, the decay rate is faster but ceases gradually at higher defect concentration. With the increasing temperature, thermal conductivity of defected GNRs decreases but shows less variation in comparison with that of pristine GNRs at higher temperatures. Such comprehensive study on several vacancy type defects in GNRs can provide further insight to tune up the thermal transport characteristics of low dimensional carbon nanostructures. This eventually would encourage the characterization of more stable thermal properties in thermal devices at an elevated temperature as well as the potential applicability of GNRs as thermoelectrics.

  5. Phononic thermal conductivity in silicene: the role of vacancy defects and boundary scattering

    Science.gov (United States)

    Barati, M.; Vazifehshenas, T.; Salavati-fard, T.; Farmanbar, M.

    2018-04-01

    We calculate the thermal conductivity of free-standing silicene using the phonon Boltzmann transport equation within the relaxation time approximation. In this calculation, we investigate the effects of sample size and different scattering mechanisms such as phonon–phonon, phonon-boundary, phonon-isotope and phonon-vacancy defect. We obtain some similar results to earlier works using a different model and provide a more detailed analysis of the phonon conduction behavior and various mode contributions. We show that the dominant contribution to the thermal conductivity of silicene, which originates from the in-plane acoustic branches, is about 70% at room temperature and this contribution becomes larger by considering vacancy defects. Our results indicate that while the thermal conductivity of silicene is significantly suppressed by the vacancy defects, the effect of isotopes on the phononic transport is small. Our calculations demonstrate that by removing only one of every 400 silicon atoms, a substantial reduction of about 58% in thermal conductivity is achieved. Furthermore, we find that the phonon-boundary scattering is important in defectless and small-size silicene samples, especially at low temperatures.

  6. Varying temperature and silicon content in nanodiamond growth: effects on silicon-vacancy centres.

    Science.gov (United States)

    Choi, Sumin; Leong, Victor; Davydov, Valery A; Agafonov, Viatcheslav N; Cheong, Marcus W O; Kalashnikov, Dmitry A; Krivitsky, Leonid A

    2018-02-28

    Nanodidamonds containing colour centres open up many applications in quantum information processing, metrology, and quantum sensing. However, controlling the synthesis of nanodiamonds containing silicon vacancy (SiV) centres is still not well understood. Here we study nanodiamonds produced by a high-pressure high-temperature method without catalyst metals, focusing on two samples with clear SiV signatures. Different growth temperatures and relative content of silicon in the initial compound between the samples altered their nanodiamond size distributions and abundance of SiV centres. Our results show that nanodiamond growth can be controlled and optimised for different applications.

  7. Impact of vacancy ordering on thermal transport in crystalline phase-change materials.

    Science.gov (United States)

    Siegert, K S; Lange, F R L; Sittner, E R; Volker, H; Schlockermann, C; Siegrist, T; Wuttig, M

    2015-01-01

    Controlling thermal transport in solids is of paramount importance for many applications. Often thermal management is crucial for a device's performance, as it affects both reliability and power consumption. A number of intricate concepts have been developed to address this challenge, such as diamond-like coatings to enhance the thermal conductivity or low symmetry complex super-structures to reduce it. Here, a different approach is pursued, where we explore the potential of solids with a high yet controllable degree of disorder. Recently, it has been demonstrated that an unconventionally high degree of structural disorder characterizes a number of crystalline phase-change materials (PCMs). This disorder strongly impacts electronic transport and even leads to disorder induced localization (Anderson localization). This raises the question how thermal transport is affected by such conditions. Here thermal transport in highly disordered crystalline Ge-Sb-Te (GST) based PCMs is investigated. Glass-like thermal properties are observed for several crystalline PCMs, which are attributed to strong scattering by disordered point defects. A systematic study of different compounds along the pseudo-binary line between GeTe and Sb2Te3 reveals that disordered vacancies act as point defects responsible for pronounced phonon scattering. Annealing causes a gradual ordering of the vacancies and leads to a more 'crystal-like' thermal conductivity. While both vibrational and electronic degrees of freedom are affected by disorder, the consequences differ for different stoichiometries. This opens up a pathway to tune electrical and thermal transport by controlling the degree of disorder. Materials with tailored transport properties may not only help to improve power efficiency and scaling in upcoming phase-change memories but are also of fundamental interest in the field of thermoelectric materials.

  8. Impact of vacancy ordering on thermal transport in crystalline phase-change materials

    International Nuclear Information System (INIS)

    Siegert, K S; Lange, F R L; Sittner, E R; Volker, H; Schlockermann, C; Wuttig, M; Siegrist, T

    2015-01-01

    Controlling thermal transport in solids is of paramount importance for many applications. Often thermal management is crucial for a device's performance, as it affects both reliability and power consumption. A number of intricate concepts have been developed to address this challenge, such as diamond-like coatings to enhance the thermal conductivity or low symmetry complex super-structures to reduce it. Here, a different approach is pursued, where we explore the potential of solids with a high yet controllable degree of disorder. Recently, it has been demonstrated that an unconventionally high degree of structural disorder characterizes a number of crystalline phase-change materials (PCMs). This disorder strongly impacts electronic transport and even leads to disorder induced localization (Anderson localization). This raises the question how thermal transport is affected by such conditions. Here thermal transport in highly disordered crystalline Ge–Sb–Te (GST) based PCMs is investigated. Glass-like thermal properties are observed for several crystalline PCMs, which are attributed to strong scattering by disordered point defects. A systematic study of different compounds along the pseudo-binary line between GeTe and Sb 2 Te 3 reveals that disordered vacancies act as point defects responsible for pronounced phonon scattering. Annealing causes a gradual ordering of the vacancies and leads to a more ‘crystal-like’ thermal conductivity. While both vibrational and electronic degrees of freedom are affected by disorder, the consequences differ for different stoichiometries. This opens up a pathway to tune electrical and thermal transport by controlling the degree of disorder. Materials with tailored transport properties may not only help to improve power efficiency and scaling in upcoming phase-change memories but are also of fundamental interest in the field of thermoelectric materials. (key issues review)

  9. Density of thermal vacancies in γ-Ti-Al-M, M = Si, Cr, Nb, Mo, Ta or W

    International Nuclear Information System (INIS)

    Woodward, C.; Kajihara, S.

    1999-01-01

    Modifications to alloy chemistry are often used to tailor the intrinsic flow behavior of structural materials. Models of creep in intermetallic alloys must account for the influence of chemistry on the available intrinsic creep mechanisms. As in simple metals the presence of vacancies strongly influences bulk diffusion processes in these materials. Limiting the density of constitutional and thermal vacancies by alloying may produce materials with enhanced creep properties. The energy of intrinsic and substitutional point defects in L1 0 TiAl is calculated within a first principles, local density functional theory framework. Relaxed structures and energies for vacancies, antisites and solid solutions are calculated using a plane-wave-pseudopotential method. Calculated defect energies are used within a canonical ensemble formalism to estimate the point defect densities as a function of temperature and composition. The density of vacancies is found to be sensitive to the underlying stoichiometry of TiAl. The dependence of the vacancy concentration for solid solutions of Si, Cr, Nb, Mo, Ta and W is also predicted

  10. 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.

  11. Positron annihilation lifetime in float-zone n-type silicon irradiated by fast electrons: a thermally stable vacancy defect

    International Nuclear Information System (INIS)

    Arutyunov, Nikolay; Emtsev, Vadim; Oganesyan, Gagik; Krause-Rehberg, Reinhard; Elsayed, Mohamed; Kozlovskii, Vitalii

    2016-01-01

    Temperature dependency of the average positron lifetime has been investigated for n-type float-zone silicon, n-FZ-Si(P), subjected to irradiation with 0.9 MeV electrons at RT. In the course of the isochronal annealing a new defect-related temperature-dependent pattern of the positron lifetime spectra has been revealed. Beyond the well known intervals of isochronal annealing of acceptor-like defects such as E-centers, divacancies and A-centers, the positron annihilation at the vacancy defects has been observed in the course of the isochronal annealing from ∝ 320 C up to the limit of reliable detecting of the defect-related positron annihilation lifetime at ≥ 500 C. These data correlate with the ones of recovery of the concentration of the charge carriers and their mobility which is found to continue in the course of annealing to ∝ 570 C; the annealing is accomplished at ∝650 C. A thermally stable complex consisting of the open vacancy volume and the phosphorus impurity atom, V_o_p-P, is suggested as a possible candidate for interpreting the data obtained by the positron annihilation lifetime spectroscopy. An extended couple of semi-vacancies, 2V_s_-_e_x_t, as well as a relaxed inwards a couple of vacancies, 2V_i_n_w, are suggested as the open vacancy volume V_o_p to be probed with the positron. It is argued that a high thermal stability of the V_s_-_e_x_t PV_s_-_e_x_t (or V_i_n_wPV_i_n_w_.) configuration is contributed by the efficiency of PSi_5 bonding. (copyright 2016 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. 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)

  13. A comprehensive analysis about thermal conductivity of multi-layer graphene with N-doping, -CH3 group, and single vacancy

    Science.gov (United States)

    Si, Chao; Li, Liang; Lu, Gui; Cao, Bing-Yang; Wang, Xiao-Dong; Fan, Zhen; Feng, Zhi-Hai

    2018-04-01

    Graphene has received great attention due to its fascinating thermal properties. The inevitable defects in graphene, such as single vacancy, doping, and functional group, greatly affect the thermal conductivity. The sole effect of these defects on the thermal conductivity has been widely studied, while the mechanisms of the coupling effects are still open. We studied the combined effect of defects with N-doping, the -CH3 group, and single vacancy on the thermal conductivity of multi-layer graphene at various temperatures using equilibrium molecular dynamics with the Green-Kubo theory. The Taguchi orthogonal algorithm is used to evaluate the sensitivity of N-doping, the -CH3 group, and single vacancy. Sole factor analysis shows that the effect of single vacancy on thermal conductivity is always the strongest at 300 K, 700 K, and 1500 K. However, for the graphene with three defects, the single vacancy defect only plays a significant role in the thermal conductivity modification at 300 K and 700 K, while the -CH3 group dominates the thermal conductivity reduction at 1500 K. The phonon dispersion is calculated using a spectral energy density approach to explain such a temperature dependence. The combined effect of the three defects further decreases the thermal conductivity compared to any sole defect at both 300 K and 700 K. The weaker single vacancy effect is due to the stronger Umklapp scattering at 1500 K, at which the combined effect seriously covers almost all the energy gaps in the phonon dispersion relation, significantly reducing the phonon lifetimes. Therefore, the temperature dependence only appears on the multi-layer graphene with combined defects.

  14. In situ observation of thermal relaxation of interstitial-vacancy pair defects in a graphite gap

    International Nuclear Information System (INIS)

    Urita, Koki; Suenaga, Kazu; Iijima, Sumio; Sugai, Toshiki; Shinohara, Hisanori

    2005-01-01

    Direct observation of individual defects during formation and annihilation in the interlayer gap of double-wall carbon nanotubes (DWNT) is demonstrated by high-resolution transmission electron microscopy. The interlayer defects that bridge two adjacent graphen layers in DWNT are stable for a macroscopic time at the temperature below 450 K. These defects are assigned to a cluster of one or two interstitial-vacancy pairs (I-V pairs) and often disappear just after their formation at higher temperatures due to an instantaneous recombination of the interstitial atom with vacancy. Systematic observations performed at the elevated temperatures find a threshold for the defect annihilation at 450-500 K, which, indeed, corresponds to the known temperature for the Wigner energy release

  15. In situ observation of thermal relaxation of interstitial-vacancy pair defects in a graphite gap.

    Science.gov (United States)

    Urita, Koki; Suenaga, Kazu; Sugai, Toshiki; Shinohara, Hisanori; Iijima, Sumio

    2005-04-22

    Direct observation of individual defects during formation and annihilation in the interlayer gap of double-wall carbon nanotubes (DWNT) is demonstrated by high-resolution transmission electron microscopy. The interlayer defects that bridge two adjacent graphen layers in DWNT are stable for a macroscopic time at the temperature below 450 K. These defects are assigned to a cluster of one or two interstitial-vacancy pairs (I-V pairs) and often disappear just after their formation at higher temperatures due to an instantaneous recombination of the interstitial atom with vacancy. Systematic observations performed at the elevated temperatures find a threshold for the defect annihilation at 450-500 K, which, indeed, corresponds to the known temperature for the Wigner energy release.

  16. Detection of oxygen vacancy defect states in capacitors with ultrathin Ta2O5 films by zero-bias thermally stimulated current spectroscopy

    International Nuclear Information System (INIS)

    Lau, W.S.; Leong, L.L.; Han, Taejoon; Sandler, Nathan P.

    2003-01-01

    Defect state D (0.8 eV) was experimentally detected in Ta 2 O 5 capacitors with ultrathin (physical thickness 2 O 5 films using zero-bias thermally stimulated current spectroscopy and correlated with leakage current. Defect state D can be more efficiently suppressed by using N 2 O rapid thermal annealing (RTA) instead of using O 2 RTA for postdeposition annealing and by using TiN instead of Al for top electrode. We believe that defect D is probably the first ionization level of the oxygen vacancy deep double donor. Other important defects are Si/O-vacancy complex single donors and C/O-vacancy complex single donors

  17. Effect of thermal annealing on the microstructures and photocatalytic performance of silver orthophosphate: The synergistic mechanism of Ag vacancies and metallic Ag

    International Nuclear Information System (INIS)

    Yan, Tingjiang; Guan, Wenfei; Xiao, Ying; Tian, Jun; Qiao, Zheng; Zhai, Huishan; Li, Wenjuan; You, Jinmao

    2017-01-01

    Highlights: • Ag_3PO_4 was initially prepared via ion-exchange reaction and then annealed in air. • Thermal annealing also resulted in the formation of metallic Ag and Ag vacancies. • The annealed samples exhibited superior activity to the pristine sample. • Both Ag vacancies and metallic Ag contributed to the high activity. - Abstract: In this work, a simple thermal annealing route has been developed to improve the photocatalytic performance of silver orthophosphate (Ag_3PO_4) photocatalyst toward organic pollutants degradation under visible light irradiation. The experimental results indicated that thermal treatment of Ag_3PO_4 led to an obvious lattice shift towards right and significantly narrowed band gap energies due to the formation of Ag vacancies and metallic Ag during Ag_3PO_4 decomposition. These structural variations notably affected the photocatalytic performance of Ag_3PO_4 photocatalysts. The activity of the annealed samples was found to be significantly enhanced toward the degradation of MO dye. The highest activity was observed over the sample annealed at 400 °C, which exceeded that of pristine Ag_3PO_4 by a factor of about 21 times. By means of photoluminescence spectroscopy and photoelectrochemical measurements, we propose that the enormous enhancement in activity was mainly attributed to the efficient separation of photogenerated electrons and holes driven by the synergistic effect of Ag vacancies and metallic Ag. The strong interaction between annealed particles also inhibited the dissolution of Ag"+ from Ag_3PO_4 into aqueous solution, contributing to an improved photocatalytic stability. The strategy presented here provides an ideal platform for the design of other highly efficient and stable Ag-based photocatalysts for broad applications in the field of photocatalysis.

  18. Effects of ageing and moisture content on thermal properties of ...

    African Journals Online (AJOL)

    Effects of ageing and moisture content on thermal properties of cassava roots ... after harvest coupled with non-‐availability of acceptable storage alternatives. ... the properties simultaneously based on the transient line heat source method.

  19. Influence of moisture content and temperature on thermal conductivity and thermal diffusivity of rice flours

    Science.gov (United States)

    The thermal conductivity and thermal diffusivity of four types of rice flours and one type of rice protein were determine at temperatures ranging from 4.8 to 36.8 C, bulk densities 535 to 875.8 kg/m3, and moisture contents 2.6 to 16.7 percent (w.b.), using a KD2 Thermal Properties Analyzer. It was ...

  20. Pollutant content in marine debris and characterization by thermal decomposition

    International Nuclear Information System (INIS)

    Iñiguez, M.E.; Conesa, J.A.; Fullana, A.

    2017-01-01

    Marine debris (MDs) produces a wide variety of negative environmental, economic, safety, health and cultural impacts. Most marine litter has a very low decomposition rate (plastics), leading to a gradual accumulation in the coastal and marine environment. Characterization of the MDs has been done in terms of their pollutant content: PAHs, ClBzs, ClPhs, BrPhs, PCDD/Fs and PCBs. The results show that MDs is not a very contaminated waste. Also, thermal decomposition of MDs materials has been studied in a thermobalance at different atmospheres and heating rates. Below 400–500 K, the atmosphere does not affect the thermal degradation of the mentioned waste. However, at temperatures between 500 and 800 K the presence of oxygen accelerates the decomposition. Also, a kinetic model is proposed for the combustion of the MDs, and the decomposition is compared with that of their main constituents, i.e., polyethylene (PE), polystyrene (PS), polypropylene (PP), nylon and polyethylene-terephthalate (PET). - Highlights: • The analysis and characterization of waste from marine environment were performed. • Its pollutant content has been determined, considering PAHs, PCDD/Fs and dl-PCBs. • Thermal decomposition of MDs was studied at different atmospheres and heating rates. • Kinetic models for the combustion of the five main plastics of MDs were proposed. • Composition of the waste is calculated using thermal behavior of different plastics.

  1. Pollutant content in marine debris and characterization by thermal decomposition.

    Science.gov (United States)

    Iñiguez, M E; Conesa, J A; Fullana, A

    2017-04-15

    Marine debris (MDs) produces a wide variety of negative environmental, economic, safety, health and cultural impacts. Most marine litter has a very low decomposition rate (plastics), leading to a gradual accumulation in the coastal and marine environment. Characterization of the MDs has been done in terms of their pollutant content: PAHs, ClBzs, ClPhs, BrPhs, PCDD/Fs and PCBs. The results show that MDs is not a very contaminated waste. Also, thermal decomposition of MDs materials has been studied in a thermobalance at different atmospheres and heating rates. Below 400-500K, the atmosphere does not affect the thermal degradation of the mentioned waste. However, at temperatures between 500 and 800K the presence of oxygen accelerates the decomposition. Also, a kinetic model is proposed for the combustion of the MDs, and the decomposition is compared with that of their main constituents, i.e., polyethylene (PE), polystyrene (PS), polypropylene (PP), nylon and polyethylene-terephthalate (PET). Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Thermal cycling behaviour and thermal stability of uranium-molybdenum alloys of low molybdenum content

    International Nuclear Information System (INIS)

    Decours, J.; Fabrique, B.; Peault, O.

    1963-01-01

    We have studied the behaviour during thermal cycling of as-cast U-Mo alloys whose molybdenum content varies from 0.5 to 3 per cent; results are given concerning grain stability during extended heat treatments and the effect of treatments combining protracted heating with thermal cycling. The thermal cycling treatments were carried out at 550, 575, 600 and 625 deg C for 1000 cycles; the protracted heating experiments were done at 550, 575, 600 and 625 deg C for 2000 hours (4000 hrs at 625 deg C). The 0.5 per cent alloy resists much better to the thermal cycling than does the non-alloyed uranium. This resistance is, however, much lower than that of alloys containing over l per cent, even at 550 deg C it improves after a heat treatment for grain-refining. Alloys of over 1.1 per cent have a very good resistance to a cycling treatment even at 625 deg C, and this behaviour improves with increasing concentrations up to 3 per cent. An increase in the temperature up to the γ-phase has few disadvantages provided that it is followed by rapid cooling (50 to 100 deg C/min). The α grain is fine, the γ-phase is of the modular form, and the behaviour during a thermal cycling treatment is satisfactory. If this cooling is slow (15 deg /hr) the α-grain is coarse and cycling treatment behaviour is identical to that of the 0.5 per cent alloy. The protracted heat treatments showed that the α-grain exhibits satisfactory stability after 2000 hours at 575, 600 and 625 deg C, and after 4000 hours at 625 deg C. A heat cycling treatment carried out after these tests affects only very little the behaviour of these alloys during cycling. (authors) [fr

  3. On the Non-Thermal Energy Content of Cosmic Structures

    Directory of Open Access Journals (Sweden)

    Franco Vazza

    2016-11-01

    Full Text Available (1 Background: the budget of non-thermal energy in galaxy clusters is not well constrained, owing to the observational and theoretical difficulties in studying these diluted plasmas on large scales; (2 Method: we use recent cosmological simulations with complex physics in order to connect the emergence of non-thermal energy to the underlying evolution of gas and dark matter; (3 Results: the impact of non-thermal energy (e.g., cosmic rays, magnetic fields and turbulent motions is found to increase in the outer region of galaxy clusters. Within numerical and theoretical uncertainties, turbulent motions dominate the budget of non-thermal energy in most of the cosmic volume; (4 Conclusion: assessing the distribution non-thermal energy in galaxy clusters is crucial to perform high-precision cosmology in the future. Constraining the level of non-thermal energy in cluster outskirts will improve our understanding of the acceleration of relativistic particles and of the origin of extragalactic magnetic fields.

  4. 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.

  5. Effect of copper content on the thermal conductivity and thermal expansion of Al–Cu/diamond composites

    International Nuclear Information System (INIS)

    Wu, Jianhua; Zhang, Hailong; Zhang, Yang; Li, Jianwei; Wang, Xitao

    2012-01-01

    Highlights: ► Al–Cu/diamond composites have been produced by a squeeze casting method. ► Cu alloying is an effective approach to promoting interface bonding between metal matrix and diamond. ► Alloying Cu to Al matrix improves thermal conductivity and reduces coefficient of thermal expansion of the composites. -- Abstract: Al–Cu matrix composites reinforced with diamond particles (Al–Cu/diamond composites) have been produced by a squeeze casting method. Cu content added to Al matrix was varied from 0 to 3.0 wt.% to detect the effect on thermal conductivity and thermal expansion behavior of the resultant Al–Cu/diamond composites. The measured thermal conductivity for the Al–Cu/diamond composites increased from 210 to 330 W/m/K with increasing Cu content from 0 to 3.0 wt.%. Accordingly, the coefficient of thermal expansion (CTE) was tailored from 13 × 10 −6 to 6 × 10 −6 /K, which is compatible with the CTE of semiconductors in electronic packaging applications. The enhanced thermal conductivity and reduced coefficient of thermal expansion were ascribed to strong interface bonding in the Al–Cu/diamond composites. Cu addition has lowered the melting point and resulted in the formation of Al 2 Cu phase in Al matrix. This is the underlying mechanism responsible for the strengthening of Al–Cu/diamond interface. The results show that Cu alloying is an effective approach to promoting interface bonding between Al and diamond.

  6. Group-V impurities in silicon: A study on their interactions with each other and with vacancies during rapid thermal annealing

    International Nuclear Information System (INIS)

    Nylandsted Larsen, A.

    1996-01-01

    Studies of the diffusion of Ge, Sn, As, and Sb in Si at high donor concentrations provided by doping have been performed. It is found that for donor concentrations, C D below ∼ 2x10 20 cm -3 , the diffusivity depends linearly on C D ; for doping concentrations above ∼ 2x10 20 cm -3 , however, the diffusivity increases dramatically with increasing donor concentrations. This behavior has been successfully modeled within the vacancy-percolation model, and it is concluded that collective phenomena play a significant role at high donor concentrations. (EG)

  7. Group-V impurities in silicon: A study on their interactions with each other and with vacancies during rapid thermal annealing

    Energy Technology Data Exchange (ETDEWEB)

    Nylandsted Larsen, A.

    1996-12-31

    Studies of the diffusion of Ge, Sn, As, and Sb in Si at high donor concentrations provided by doping have been performed. It is found that for donor concentrations, C{sub D} below {approx} 2x10{sup 20} cm{sup -3}, the diffusivity depends linearly on C{sub D}; for doping concentrations above {approx} 2x10{sup 20} cm{sup -3}, however, the diffusivity increases dramatically with increasing donor concentrations. This behavior has been successfully modeled within the vacancy-percolation model, and it is concluded that collective phenomena play a significant role at high donor concentrations. (EG).

  8. Empirical model to estimate the thermal conductivity of granite with various water contents

    International Nuclear Information System (INIS)

    Cho, Win Jin; Kwon, Sang Ki; Lee, Jae Owan

    2010-01-01

    To obtain the input data for the design and long-term performance assessment of a high-level waste repository, the thermal conductivities of several granite rocks which were taken from the rock cores from the declined borehole were measured. The thermal conductivities of granite were measured under the different conditions of water content to investigate the effects of the water content on the thermal conductivity. A simple empirical correlation was proposed to predict the thermal conductivity of granite as a function of effective porosity and water content which can be measured with relative ease while neglecting the possible effects of mineralogy, structure and anisotropy. The correlation could predict the thermal conductivity of granite with the effective porosity below 2.7% from the KURT site with an estimated error below 10%.

  9. Impact of Soil Water Content on Landmine Detection Using Radar and Thermal Infrared Sensors

    National Research Council Canada - National Science Library

    Hong, Sung-ho

    2001-01-01

    .... The most important of these is water content since it directly influences the three other properties in this study, the ground penetrating radar and thermal infrared sensors were used to identify non...

  10. Effect of Liquid Phase Content on Thermal Conductivity of Hot-Pressed Silicon Carbide Ceramics

    International Nuclear Information System (INIS)

    Lim, Kwang-Young; Jang, Hun; Lee, Seung-Jae; Kim, Young-Wook

    2015-01-01

    Silicon carbide (SiC) is a promising material for Particle-Based Accident Tolerant (PBAT) fuel, fission, and fusion power applications due to its superior physical and thermal properties such as low specific mass, low neutron cross section, excellent radiation stability, low coefficient of thermal expansion, and high thermal conductivity. Thermal conductivity of PBAT fuel is one of very important factors for plant safety and energy efficiency of nuclear reactors. In the present work, the effect of Y 2 O 3 -Sc 2 O 3 content on the microstructure and thermal properties of the hot pressed SiC ceramics have been investigated. Suppressing the β to α phase transformation of SiC ceramics is beneficial in increasing the thermal conductivity of liquid-phase sintered SiC ceramics. Developed SiC ceramics with Y 2 O 3 -Sc 2 O 3 additives are very useful for thermal conductivity on matrix material of the PBAT fuel

  11. Opto-thermal moisture content and moisture depth profile measurements in organic materials

    NARCIS (Netherlands)

    Xiao, P.; Guo, X.; Cui, Y.Y.; Imhof, R.; Bicanic, D.D.

    2004-01-01

    Opto-thermal transient emission radiometry(OTTER) is a infrared remote sensing technique, which has been successfully used in in vivo skin moisture content and skin moisture depth profiling measurements.In present paper, we extend this moisture content measurement capability to analyze the moisture

  12. Influence of moisture content of combusted wood on the thermal efficiency of a boiler

    Science.gov (United States)

    Dzurenda, Ladislav; Banski, Adrián

    2017-03-01

    In the paper the influence of moisture content of wood on the heat losses and thermal efficiency of a boiler is analysed. The moisture content of wood has a negative effect, especially on flue gas loss. The mathematical dependence of the thermal efficiency of a boiler is presented for the following boundary conditions: the moisture content of wood 10-60%, range of temperatures of emitted flue gases from the boiler into the atmosphere 120-200 C, the emissions meeting the emission standards: carbon monoxide 250 mgm-3, fly ash 50 mgm-3 and the heat power range 30-100%.

  13. Influence of moisture content of combusted wood on the thermal efficiency of a boiler

    Directory of Open Access Journals (Sweden)

    Dzurenda Ladislav

    2017-03-01

    Full Text Available In the paper the influence of moisture content of wood on the heat losses and thermal efficiency of a boiler is analysed. The moisture content of wood has a negative effect, especially on flue gas loss. The mathematical dependence of the thermal efficiency of a boiler is presented for the following boundary conditions: the moisture content of wood 10-60%, range of temperatures of emitted flue gases from the boiler into the atmosphere 120-200 C, the emissions meeting the emission standards: carbon monoxide 250 mgm−3, fly ash 50 mgm−3 and the heat power range 30-100%.

  14. Hot vacuum outgassing to ensure low hydrogen content in MOX fuel pellets for thermal reactors

    International Nuclear Information System (INIS)

    Majumdar, S.; Nair, M.R.; Kumar, Arun

    1983-01-01

    Hot vacuum outgassing treatment to ensure low hydrogen content in Mixed Oxide Fuel (MOX) pellets for thermal reactors has been described. Hypostoichiometric sintered MOX pellets retain more hydrogen than UO 2 pellets. The hydrogen content further increases with the addition of admixed lubricant and pore formers. However, low hydrogen content in the MOX pellets can be ensured by a hot vacuum outgassing treatment at a temperature between 773K to 823K for 2 hrs. (author)

  15. Effect of moisture content and temperature on thermal behaviour of sesame seed

    Directory of Open Access Journals (Sweden)

    Seyed-Hassan Miraei ASHTIANI

    2014-08-01

    Full Text Available The specific heat, thermal diffusivity and thermal conductivity of two varieties (white and brown of sesame seeds were evaluated as a function of moisture content and temperature. The experiments were conducted in the temperature range of 25-70˚C and the moisture content range of 3.86-19.83% (dry basis for white and 3.07-18.99% (dry basis for brown varieties. The specific heat of white and brown sesame seeds ranged 1062-3058 and 906-2958 J/(kg·˚C, respectively. Thermal diffusivity and thermal conductivity values also increased with increasing either moisture content or temperature. Thermal diffusivity varied between 4.66×10-8 and 8.59×10-8 m2/s for white and 4.36×10-8-8.08×10-8 m2/s for brown varieties. Thermal conductivity ranged 0.031-0.149 and 0.023-0.135 W/(m·˚C for white and brown varieties, respectively. Results showed that the moisture content and temperature had significant effects (p≤0.01 on the studied properties.

  16. Sugar Profile, Mineral Content, and Rheological and Thermal Properties of an Isomerized Sweet Potato Starch Syrup

    OpenAIRE

    Dominque, Brunson; Gichuhi, Peter N.; Rangari, Vijay; Bovell-Benjamin, Adelia C.

    2013-01-01

    Currently, corn is used to produce more than 85% of the world's high fructose syrup (HFS). There is a search for alternative HFS substrates because of increased food demand and shrinking economies, especially in the developing world. The sweet potato is a feasible, alternative raw material. This study isomerized a high glucose sweet potato starch syrup (SPSS) and determined its sugar profile, mineral content, and rheological and thermal properties. Rheological and thermal properties were meas...

  17. 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)

  18. Effect of Mo content on thermal and mechanical properties of Mo–Ru–Rh–Pd alloys

    International Nuclear Information System (INIS)

    Masahira, Yusuke; Ohishi, Yuji; Kurosaki, Ken; Muta, Hiroaki; Yamanaka, Shinsuke; Komamine, Satoshi; Fukui, Toshiki; Ochi, Eiji

    2015-01-01

    Metallic inclusions are precipitated in irradiated oxide fuels. The composition of the phases varies with the burnup and the conditions such as temperature gradients and oxygen potential of the fuel. In the present work, Mo x/(0.7+x) (Ru 0.5 Rh 0.1 Pd 0.1 ) (0.7)/(0.7+x) (x = 0, 0.05, 0.1, 0.15, 0.2, and 0.25) alloys were prepared by arc melting, followed by annealing in a high vacuum. The thermal and mechanical properties of the alloys such as elastic moduli, Debye temperature, micro-Vickers hardness, electrical resistivity, and thermal conductivity have been evaluated to elucidate the effect of Mo content on these physical properties of the alloys. The alloys with lower Mo contents show higher thermal conductivity. The thermal conductivity of the alloy with x = 0 is almost twice of that of the alloy with x = 0.25. The thermal conductivities of the alloys are dominated by electronic contribution, which has been evaluated using the Wiedemann–Franz–Lorenz relation from the electrical resistivity data. It is confirmed that the variation of the Mo contents of the alloys considerably affects the mechanical and thermal properties of the alloys

  19. Using thermal analysis to evaluate the fire effects on organic matter content of Andisols

    Directory of Open Access Journals (Sweden)

    J. Neris

    2013-09-01

    Full Text Available Soil organic compounds play a relevant role in aggregate stability and thus, in the susceptibility of soils to erosion. Thermal analysis (N2 and air and chemical oxidation techniques (dichromate and permanganate oxidation were used to evaluate the effects of a forest fire on the organic matter of Andisols. Both thermal analysis and chemical methods showed a decrease in the organic matter content and an increase in the recalcitrance of the remaining organic compounds in the burned zones. Thermal analysis indicated an increase in the thermal stability of the organic compounds of fire-affected soils and a lower content of both labile and recalcitrant pools as a consequence of the fire. However, this decrease was relatively higher in the labile pool and lower in the recalcitrant one, indicative of an increase in the recalcitrance of the remaining organic compounds. Apparently, black carbon did not burn under our experimental conditions. Under N2, the results showed a lower labile and a higher recalcitrant and refractory contents in burned and some unburned soils, possibly due to the lower decomposition rate under N2 flux. Thermal analysis using O2 and the chemical techniques showed a positive relation, but noticeable differences in the total amount of the labile pool. Thermal analysis methods provide direct quantitative information useful to characterize the soil organic matter quality and to evaluate the effects of fire on soils.

  20. 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)

  1. Enhanced active aluminum content and thermal behaviour of nano-aluminum particles passivated during synthesis using thermal plasma route

    International Nuclear Information System (INIS)

    Mathe, Vikas L.; Varma, Vijay; Raut, Suyog; Nandi, Amiya Kumar; Pant, Arti; Prasanth, Hima; Pandey, R.K.; Bhoraskar, Sudha V.; Das, Asoka K.

    2016-01-01

    Graphical abstract: - Highlights: • Synthesis of nano crystalline Al (nAl) using DC thermal plasma reactor. • In situ passivation of nAl by palmitic acid and air. • Enhanced active aluminum content obtained for palmitic acid passivated nAl. • Palmitic acid passivated nAl are quite stable in humid atmospheres. - Abstract: Here, we report synthesis and in situ passivation of aluminum nanoparticles using thermal plasma reactor. Both air and palmitc acid passivation was carried out during the synthesis in the thermal plasma reactor. The passivated nanoparticles have been characterized for their structural and morphological properties using X-ray diffraction (XRD) and transmission electron microscopy (TEM) techniques. In order to understand nature of passivation vibrational spectroscopic analysis have been carried out. The enhancement in active aluminum content and shelf life for a palmitic acid passivated nano-aluminum particles in comparison to the air passivated samples and commercially available nano Al powder (ALEX) has been observed. Thermo-gravimetric analysis was used to estimate active aluminum content of all the samples under investigation. In addition cerimetric back titration method was also used to estimate AAC and the shelf life of passivated aluminum particles. Structural, microstructural and thermogravomateric analysis of four year aged passivated sample also depicts effectiveness of palmitic acid passivation.

  2. Enhanced active aluminum content and thermal behaviour of nano-aluminum particles passivated during synthesis using thermal plasma route

    Energy Technology Data Exchange (ETDEWEB)

    Mathe, Vikas L., E-mail: vlmathe@physics.unipune.ac.in [Department of Physics, Savitribai Phule Pune University, Pune 411007, Maharashtra (India); Varma, Vijay; Raut, Suyog [Department of Physics, Savitribai Phule Pune University, Pune 411007, Maharashtra (India); Nandi, Amiya Kumar; Pant, Arti; Prasanth, Hima; Pandey, R.K. [High Energy Materials Research Lab, Sutarwadi, Pune 411021, Maharashtra (India); Bhoraskar, Sudha V. [Department of Physics, Savitribai Phule Pune University, Pune 411007, Maharashtra (India); Das, Asoka K. [Utkal University, VaniVihar, Bhubaneswar, Odisha 751004 (India)

    2016-04-15

    Graphical abstract: - Highlights: • Synthesis of nano crystalline Al (nAl) using DC thermal plasma reactor. • In situ passivation of nAl by palmitic acid and air. • Enhanced active aluminum content obtained for palmitic acid passivated nAl. • Palmitic acid passivated nAl are quite stable in humid atmospheres. - Abstract: Here, we report synthesis and in situ passivation of aluminum nanoparticles using thermal plasma reactor. Both air and palmitc acid passivation was carried out during the synthesis in the thermal plasma reactor. The passivated nanoparticles have been characterized for their structural and morphological properties using X-ray diffraction (XRD) and transmission electron microscopy (TEM) techniques. In order to understand nature of passivation vibrational spectroscopic analysis have been carried out. The enhancement in active aluminum content and shelf life for a palmitic acid passivated nano-aluminum particles in comparison to the air passivated samples and commercially available nano Al powder (ALEX) has been observed. Thermo-gravimetric analysis was used to estimate active aluminum content of all the samples under investigation. In addition cerimetric back titration method was also used to estimate AAC and the shelf life of passivated aluminum particles. Structural, microstructural and thermogravomateric analysis of four year aged passivated sample also depicts effectiveness of palmitic acid passivation.

  3. Moisture disturbance when measuring boron content in wet glass fibre materials with thermal neutron transmission method

    International Nuclear Information System (INIS)

    Zhang Zhiping; Liu Shengkang; Zhang Yongjie

    2001-01-01

    The theoretical calculation and experimental study on the moisture disturbance in the boron content measurement of wet glass fibre materials using the thermal neutron transmission method were reported. The relevant formula of the moisture disturbance was derived. For samples with a mass of 16 g, it was found that a moisture variation of 1% (mass percent) would result in a deviation of 0.28% (mass percent) in the measurement of boron contents

  4. INFLUENCE OF BIOLOGICAL AND THERMAL TRANSFORMED SEWAGE SLUDGE APPLICATION ON MANGANESE CONTENT IN PLANTS AND SOIL

    Directory of Open Access Journals (Sweden)

    Małgorzata Koncewicz-Baran

    2014-10-01

    Full Text Available A great variety of sewage sludge treatment methods, due to the agent (chemical, biological, thermal leads to the formation of varying ‘products’ properties, including the content of heavy metals forms. The aim of the study was to determine the effects of biologically and thermally transformed sewage sludge on the manganese content in plants and form of this element in the soil. The study was based on a two-year pot experiment. In this study was used stabilized sewage sludge collected from Wastewater Treatment Plant Krakow – ”Płaszów” and its mixtures with wheat straw in the gravimetric ratio 1:1 in conversion to material dry matter, transformed biologically (composting by 117 days in a bioreactor and thermally (in the furnace chamber with no air access by the following procedure exposed to temperatures of 130 °C for 40 min → 200 °C for 30 min. In both years of the study biologically and thermally transformed mixtures of sewage sludge with wheat straw demonstrated similar impact on the amount of biomass plants to the pig manure. Bigger amounts of manganese were assessed in oat biomass than in spring rape biomass. The applied sewage sludge and its biologically and thermally converted mixtures did not significantly affect manganese content in plant biomass in comparison with the farmyard manure. The applied fertilization did not modify the values of translocation and bioaccumulation ratios of manganese in the above-ground parts and roots of spring rape and oat. No increase in the content of the available to plants forms of manganese in the soil after applying biologically and thermally transformed sewage sludge mixtures with straw was detected. In the second year, lower contents of these manganese forms were noted in the soil of all objects compared with the first year of the experiment.

  5. Determination of protein content in grains by radioactive thermal neutron capture prompt gamma rays analysis

    International Nuclear Information System (INIS)

    Carbonari, A.W.

    1983-01-01

    The radioactive thermal neutron capture prompt gamma rays technique can be used to determinate the nitrogen content in grains without chemical destruction, with good precision and relative rapidity. This determination is based on the detection of prompt gamma rays emitted by the 14 N(n,γ) 15 N reaction product. The samples has been irradiated the tanGencial tube of the IEA-R1 research reator and a pair spectrometer has been used for the detection of the prompt gamma rays. The nitrogen content is determinated in several samples of soybean, commonbean, peas and rice, and the results is compared with typical nitrogen content for each grain. (Autor) [pt

  6. Determination of Polybutadiene Unsaturation Content in Thermal and Thermo-Oxidative Degradation Processes by NMR

    Directory of Open Access Journals (Sweden)

    Farshid Ziaee

    2013-01-01

    Full Text Available The unsaturation content of various polybutadiene (PBD types of 1,4-cis, 1,4-trans and 1,2-vinyl isomers with different molecular weights was investigated. An important parameter for unsaturation content of polybutadiene would be the determination of olefnic and aliphatic contents for three types of isomers. For this purpose, proton and carbon nuclear magnetic resonance spectroscopy methods were employed for determination of 1,4-cis, 1,4-trans and 1,2-vinyl contents. A change of adjustable parameter of NMR software was made for accurate integrals giving better results. The accuracy in calculation of low molecular weight PBD, surface area of chain end group decreased in aliphatic region. Furthermore, the changing of unsaturation content versus time was considered for 1,2-PBD and 1,4-PBD in thermal degradation conditions at 250°C. NMR results showed that during heating, the unsaturation content decreased for 1,2-PBD and was not changed for 1,4-PBD. In fact, the basic factor responsible for changing of unsaturation content in thermal degradation of PBD may be due to the presence of 1,2-vinyl isomer. Finally, changing in unsaturation content versus time was observed for 1,2-PBD and 1,4-PBD in thermo-oxidative degradation conditions at 100°C. The NMR results showed that at extended time, the unsaturation content decreased for 1,4-PBD and was not changed for 1,2-PBD. Moreover, the basic factor for changes in unsaturation content in thermo-oxidative degradation of PBD is due to the presence of 1,4-cis and 1,4-trans isomers.

  7. 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.

  8. 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

  9. 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)

  10. Sugar Profile, Mineral Content, and Rheological and Thermal Properties of an Isomerized Sweet Potato Starch Syrup

    Directory of Open Access Journals (Sweden)

    Brunson Dominque

    2013-01-01

    Full Text Available Currently, corn is used to produce more than 85% of the world’s high fructose syrup (HFS. There is a search for alternative HFS substrates because of increased food demand and shrinking economies, especially in the developing world. The sweet potato is a feasible, alternative raw material. This study isomerized a high glucose sweet potato starch syrup (SPSS and determined its sugar profile, mineral content, and rheological and thermal properties. Rheological and thermal properties were measured using a rheometer and DSC, respectively. Sweet potato starch was hydrolyzed to syrup with a mean fructose content of 7.6±0.4%. The SPSS had significantly higher (P<0.05 mineral content when compared to commercial ginger and pancake syrups. During 70 days of storage, the SPSS acted as a non-Newtonian, shear-thinning liquid in which the viscosity decreased as shear stress increased. Water loss temperature of the SPSS continually decreased during storage, while pancake and ginger syrups’ peak water loss temperature decreased initially and then increased. Further and more detailed studies should be designed to further enhance the fructose content of the syrup and observe its stability beyond 70 days. The SPSS has the potential to be used in human food systems in space and on Earth.

  11. The effect of thermal treatment on antioxidant capacity and pigment contents in separated betalain fractions.

    Science.gov (United States)

    Mikołajczyk-Bator, Katarzyna; Pawlak, Sylwia

    2016-01-01

    Increased consumption of fruits and vegetables significantly reduces the risk of cardio-vascular disease. This beneficial effect on the human organism is ascribed to the antioxidant compounds these foods contain. Unfortunately, many products, particularly vegetables, need to be subjected to thermal processing before consumption. The aim of this study was to determine the effect of such thermal treatment on the antioxidant capacity and pigment contents in separated fractions of violet pigments (betacyanins) and yellow pigments (betaxanthins and betacyanins). Fractions of violet and yellow pigments were obtained by separation of betalain pigments from fresh roots of 3 red beet cultivars using column chromatography and solid phase extraction (SPE). The betalain pigment content was determined in all samples before and after thermal treatment (90°C/30 min) by spectrophotometry, according to Nilsson's method [1970] and antioxidant capacity was assessed based on ABTS. Betalain pigments in the separated fractions were identified using HPLC-MS. After thermal treatment of betacyanin fractions a slight, but statistically significant degradation of pigments was observed, while the antioxidant capacity of these fractions did not change markedly. Losses of betacyanin content amounted to 13-15% depending on the cultivar, while losses of antioxidant capacity were approx. 7%. HPLC/MS analyses showed that before heating, betanin was the dominant pigment in the betacyanin fraction, while after heating it was additionally 15-decarboxy-betanin. Isolated fractions of yellow pigments in red beets are three times less heat-resistant than betacyanin fractions. At losses of yellow pigment contents in the course of thermal treatment reaching 47%, antioxidant capacity did not change markedly (a decrease by approx. 5%). In the yellow pigment fractions neobetanin was the dominant peak in the HPLC chromatogram, while vulgaxanthin was found in a much smaller area, whereas after heating

  12. Influence of Temperature to Thermal Properties of U-Zr Alloy With The Zr Content Variation

    International Nuclear Information System (INIS)

    Aslina-Br-Ginting; Masrukan; M-Husna-Al-Hasa

    2007-01-01

    Have been done thermal of characteristic covering heat stability, heat capacities, enthalpy and also phase changes from uranium, zirkonium and U-Zr alloy with the Zr content variation of Zr 2 %, 6 %, 10% and 14% weight. Change of the temperature and composition anticipated will cause the characteristic of thermal to uranium metal, zirkonium and also U-Zr alloy. Therefore at this research was conducted using analysis influence of temperature to thermal of characteristic of uranium, zirkonium and U-Zr alloy with the Zr content variation by using DTA and DSC. Result of analysis indicate that the uranium metal at temperature 662 o C stable in phase α. Above at temperature, uranium metal experience of the phase change indicated by formed the thermochemical reaction as much 3 endothermic peak. At temperature 667.16 o C, happened by the phase change of α become the phase β with the enthalpy 2,3034 cal/g, at temperature 773.05 o C happened by the phase change β becoming phase γ 2,8725 cal/g and also at temperature 1125.26 the o C uranium metal experience the phenomenon become to melt with the enthalpy 2,1316 cal/g. (author)

  13. Sugar Profile, Mineral Content, and Rheological and Thermal Properties of an Isomerized Sweet Potato Starch Syrup.

    Science.gov (United States)

    Dominque, Brunson; Gichuhi, Peter N; Rangari, Vijay; Bovell-Benjamin, Adelia C

    2013-01-01

    Currently, corn is used to produce more than 85% of the world's high fructose syrup (HFS). There is a search for alternative HFS substrates because of increased food demand and shrinking economies, especially in the developing world. The sweet potato is a feasible, alternative raw material. This study isomerized a high glucose sweet potato starch syrup (SPSS) and determined its sugar profile, mineral content, and rheological and thermal properties. Rheological and thermal properties were measured using a rheometer and DSC, respectively. Sweet potato starch was hydrolyzed to syrup with a mean fructose content of 7.6 ± 0.4%. The SPSS had significantly higher (P syrups. During 70 days of storage, the SPSS acted as a non-Newtonian, shear-thinning liquid in which the viscosity decreased as shear stress increased. Water loss temperature of the SPSS continually decreased during storage, while pancake and ginger syrups' peak water loss temperature decreased initially and then increased. Further and more detailed studies should be designed to further enhance the fructose content of the syrup and observe its stability beyond 70 days. The SPSS has the potential to be used in human food systems in space and on Earth.

  14. Ordering of vacancies on Si(001)

    NARCIS (Netherlands)

    Zandvliet, Henricus J.W.

    1997-01-01

    Missing dimer vacancies are always present on the clean Si(001) surface. The vacancy density can be increased by ion bombardment (Xe+, Ar+), etching (O2, Br2, I2, etc.) or Ni contamination. The equilibrium shape at low vacancy concentrations (<0.2¿0.3 monolayers) of these vacancy islands is

  15. 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.)

  16. 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.)

  17. Hemp-Lime Performance in Danish Climatic Context. Thermal Conductivity as a Function of Moisture Content

    DEFF Research Database (Denmark)

    Antonov, Yovko Ivanov; Jensen, Rasmus Lund; Pomianowski, Michal Zbigniew

    2016-01-01

    concrete is a bio-based building material composed of the woody core of industrial hemp and lime based binder. It is a non-load-bearing material, which can be used as floor and around structural frames for walls and roof. The material is characterized by relatively low environmental impact, moderate...... thermal properties and, high air and moisture permeability. The properties vary with binder composition, mixing and casting techniques, as well as intended application. This research presents preliminary heat and moisture building simulations of single family house made out of hemp-lime composite....... To evaluate the performance of hemp-lime, it is compared to models with common external walls, upon defined parameters. The article also determines the variation of thermal conductivity for hemp-lime commercial plaster and wall mix, as a function of moisture content. The most promising binder composition...

  18. In situ changes in the moisture content of heated, welded tuff based on thermal neutron measurements

    International Nuclear Information System (INIS)

    Ramirez, A.L.; Carlson, R.C.; Buscheck, T.A.

    1991-07-01

    Thermal neutron logs were collected to monitor changes in moisture content within a welded tuff rock mass heated from a borehole containing an electrical heater which remained energized for 195 days. Thermal neutron measurements were made in sampling boreholes before, during and after heating. The results generally corroborated our conceptual understanding of hydrothermal flow as well as most of the numerical modeling conducting for this study. Conceptual models have been developed in conjunction with the numerical model calculations to explain differences in the drying and re-wetting behavior above and below the heater. Numerical modeling indicated that the re-wetting of the dried-out zone was dominated by the binary diffusion of water vapor through fractures. Saturation gradients in the rock matrix resulted in relative humidity gradients which drove water vapor (primarily along fractures) back to the dried-out zone where it condensed along the fracture walls and was imbibed by the matrix. 4 refs., 28 figs

  19. 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.

  20. Measurement of Gd content in (U,Gd)O2 using thermal gravimetric analysis

    International Nuclear Information System (INIS)

    Kim, Keon Sik; Yang, Jae Ho; Kang, Ki Won; Song, Kun Woo; Kim, Gil Moo

    2004-01-01

    We propose a simple and precise method for measuring the Gd content in the (U,Gd)O 2 pellet by only measuring the weight variation of the pellet during thermal heat treatment in air. The (U,Gd)O 2 fuel pellets were oxidized at 475 deg. C, subsequently heat treated at 1300 deg. C, and then cooled to room temperature in air. The accompanying weight variations were measured using thermo gravimetric analysis (TGA). The measured weight variations were mathematically analyzed with reference to the successive phase reactions during the heat treatment. This method provides an advantage in that the rare-earth element content including Gd can be measured using relatively simple equipment such as an electric furnace and a balance

  1. Analysis of effective thermal conductivity for mineral cast material structures with varying epoxy content using TPS method

    Directory of Open Access Journals (Sweden)

    A. Selvakumar

    2012-01-01

    Full Text Available Conventionally, cast iron is the material used for high speed machine tool structures. As an alternate material to improve the structural properties, composite materials are being used, which are known to exhibit excellent thermal and mechanical properties. While selecting an alternate material, thermal conductivity is an important thermo physical property of the material that should be studied. A resin composite material has a lesser thermal conductivity and its thermal properties vary with the composition of the mixture. A material with lower thermal conductivity will have higher heat concentration within the structure, which may result in structural deformation. In this analysis, epoxy granite, a material which is tested to exhibit excellent mechanical properties has been selected to study its thermal properties. Tests are carried out using Transient Plane Source (TPS method, on eight samples with varying volume fraction of epoxy content in the range 10-24%. It is observed that, the effective thermal conductivity decreases with an increase in epoxy resin content in the mixture because the resin content increases interfacial resistance between particles. Hence, lower epoxy content in the mixture that maximizes the effective thermal conductivity while maintaining good mechanical properties is to be selected.

  2. Analysis of effective thermal conductivity for mineral cast material structures with varying epoxy content using TPS method

    Directory of Open Access Journals (Sweden)

    A. Selvakumar

    2013-04-01

    Full Text Available Conventionally, cast iron is the material used for high speed machine tool structures. As an alternate material to improve the structural properties, composite materials are being used, which are known to exhibit excellent thermal and mechanical properties. While selecting an alternate material, thermal conductivity is an important thermo physical property of the material that should be studied. A resin composite material has a lesser thermal conductivity and its thermal properties vary with the composition of the mixture. A material with lower thermal conductivity will have higher heat concentration within the structure, which may result in structural deformation. In this analysis, epoxy granite, a material which is tested to exhibit excellent mechanical properties has been selected to study its thermal properties. Tests are carried out using Transient Plane Source (TPS method, on eight samples with varying volume fraction of epoxy content in the range 10-24%. It is observed that, the effective thermal conductivity decreases with an increase in epoxy resin content in the mixture because the resin content increases interfacial resistance between particles. Hence, lower epoxy content in the mixture that maximizes the effective thermal conductivity while maintaining good mechanical properties is to be selected.

  3. 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

  4. Analysis of different thermal processing methods of foodstuffs to optimize protein, calcium, and phosphorus content for dialysis patients.

    Science.gov (United States)

    Vrdoljak, Ivica; Panjkota Krbavčić, Ines; Bituh, Martina; Vrdoljak, Tea; Dujmić, Zoran

    2015-05-01

    To analyze how different thermal processing methods affect the protein, calcium, and phosphorus content of hospital food served to dialysis patients and to generate recommendations for preparing menus that optimize nutritional content while minimizing the risk of hyperphosphatemia. Standard Official Methods of Analysis (AOAC) methods were used to determine dry matter, protein, calcium, and phosphorus content in potatoes, fresh and frozen carrots, frozen green beans, chicken, beef and pork, frozen hake, pasta, and rice. These levels were determined both before and after boiling in water, steaming, stewing in oil or water, or roasting. Most of the thermal processing methods did not significantly reduce protein content. Boiling increased calcium content in all foodstuffs because of calcium absorption from the hard water. In contrast, stewing in oil containing a small amount of water decreased the calcium content of vegetables by 8% to 35% and of chicken meat by 12% to 40% on a dry weight basis. Some types of thermal processing significantly reduced the phosphorus content of the various foodstuffs, with levels decreasing by 27% to 43% for fresh and frozen vegetables, 10% to 49% for meat, 7% for pasta, and 22.8% for rice on a dry weight basis. On the basis of these results, we modified the thermal processing methods used to prepare a standard hospital menu for dialysis patients. Foodstuffs prepared according to the optimized menu were similar in protein content, higher in calcium, and significantly lower in phosphorus than foodstuffs prepared according to the standard menu. Boiling in water and stewing in oil containing some water significantly reduced phosphorus content without affecting protein content. Soaking meat in cold water for 1 h before thermal processing reduced phosphorus content even more. These results may help optimize the design of menus for dialysis patients. Copyright © 2015 National Kidney Foundation, Inc. Published by Elsevier Inc. All rights

  5. The Influence of the Content of Furfuryl Alcohol Monomer on the Process of Moulding Sand's Thermal Destruction

    Directory of Open Access Journals (Sweden)

    Dobosz St. M.

    2014-10-01

    Full Text Available The article discusses the issue of the influence of furfuryl alcohol content in resin binders on properties of moulding sand at elevated temperature. Reducing the share of this component - due to the requirements of the European Union regarding its toxicity - may cause a decrease in temperature of moulding sands’ destruction and, consequently, the thermal deformation of moulds and the creation of many casting defects. The study examined the impact of the furfuryl alcohol content of the thermal destruction processes and on the strength of the moulding sand at an ambient temperature and the tendency to thermal deformation.

  6. 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)

  7. 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

  8. [Impact of Thermal Treatment on Biogas Production by Anaerobic Digestion of High-solid-content Swine Manure].

    Science.gov (United States)

    Hu, Yu-ying; Wu, Jing; Wang, Shi-feng; Cao, Zhi-ping; Wang, Kai-jun; Zuo, Jian-e

    2015-08-01

    Livestock manure is a kind of waste with high organic content and sanitation risk. In order to investigate the impact of thermal treatment on the anaerobic digestion of high-solid-content swine manure, 70 degrees C thermal treatment was conducted to treat raw manure (solid content 27.6%) without any dilution. The results indicated that thermal treatment could reduce the organic matters and improve the performance of anaerobic digestion. When the thermal treatment time was 1d, 2d, 3d, 4d, the VS removal rates were 15.1%, 15.5%, 17.8% and 20.0%, respectively. The methane production rates (CH4/VSadd) were 284.4, 296.3, 309.2 and 264.4 mL x g(-1), which was enhanced by 49.7%, 55.9%, 62.7% and 39.2%, respectively. The highest methane production rate occurred when the thermal treatment time was 3d. The thermal treatment had an efficient impact on promoting the performance of methane production rate with a suitable energy consumption. On the other hand, thermal treatment could act as pasteurization. This showed that thermal treatment would be of great practical importance.

  9. 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)

  10. 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

  11. Theory of the temperature dependence of positron bulk lifetimes-implications for vacancy formation enthalpy measurements via positron experiments

    International Nuclear Information System (INIS)

    Tam, S.W.; Sinha, S.K.; Siegel, R.W.

    1977-02-01

    Temperature dependent effects, which may have a bearing on determinations of vacancy formation enthalpies in metals by positron annihilation, have been observed in certain metals. These effects have been observed to occur both at temperatures below those at which positron annihilation is most sensitive to equilibrium vacancies and at temperatures well within the vacancy-sensitive region. The effect of thermal lattice displacements on positron lifetimes in metals was investigated to help understand these phenomena

  12. Generating a representative signal of coal moisture content to anticipate combustion control in thermal power stations

    Energy Technology Data Exchange (ETDEWEB)

    Prieto-Fernandez, Ismael; Luengo-Garcia, J. Carlos; Alonso-Hidalgo, Manuela; Ponte-Gutierrez, Daniel [Area de Maquinas y Motores Termicos, Universidad de Oviedo, Campus Universitario s/n 33203, Asturias Gijon (Spain)

    2002-06-01

    This article describes the possibilities of continuously measuring coal moisture in the boiler feeding circuit of a thermal power station so that the measurement can be used as a signal for the boiler combustion control system. To do so, in the first place, the point through which coal would be fed into the boiler was chosen. After studying the different parts of the circuit, the feeder was selected. Then, an installation was designed, at semi-industrial scale, faithfully reproducing the operation of a belt conveyor. In order to measure the moisture content, a microwave system was installed, and a large number of coal samples with different ranks and grain sizes was tested showing eventually the likelihood of the objective.

  13. The effect of gadolinium content on the thermal conductivity of near-stoichiometric (U,Gd)O2 solid solutions

    International Nuclear Information System (INIS)

    Fukushima, S.; Ohmichi, T.; Maeda, A.; Watanabe, H.

    1982-01-01

    The thermal conductivities of near-stoichiometric (U, Gd)O 2 solid solutions containing CdOsub(1.5) up to 15 mol% were determined in the temperature range 700 to 2000 K from thermal diffusivities measured by the laser flash method. Temperature dependence of the thermal conductivities up to around 1600 K could be expressed by the phonon conduction equation K = (A + BT) -1 . The thermal conductivity decreased gradually with an increase of gadolinium content. Thermal resistivities caused by lattice defects were calculated from a theoretical model considering U 4+ , U 5+ and Gd 3+ ions as phonon scattering centers. It was found that this model was in good agreement with the experimental results. The calculation based on this model indicates that the lattice strain effect on the lattice defect thermal resistivity is much larger than the mass effect. (orig.)

  14. The effect of structural vacancies on the thermoelectric properties of (Cu₂Te){sub 1–x}(Ga₂Te₃)x

    Energy Technology Data Exchange (ETDEWEB)

    Ye, Zuxin; Young Cho, Jung; Tessema, Misle M. [Optimal Inc., Plymouth Township, MI 48170 (United States); Salvador, James R., E-mail: james.salvador@gm.com [GM Global R and D, Warren, MI 48090 (United States); Waldo, Richard A. [GM Global R and D, Warren, MI 48090 (United States); Wang, Hsin; Cai, Wei [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States)

    2013-05-01

    We have studied the effects of structural vacancies on the thermoelectric properties of the ternary compounds (Cu₂Te)1–x(Ga₂Te₃)x (x=0.5, 0.55, 0.571, 0.6, 0.625, 0.667 and 0.75), which are solid solutions found in the pseudo-binary phase diagram for Cu₂Te and Ga₂Te₃, and possesses tunable structural vacancy concentrations. This materials system is not suitable due to the cost and scarcity of the constituent elements, but the vacancy behavior is well understood and will provide a valuable test case for other systems more suitable from the standpoint of cost and abundance of raw materials, which also possesses these vacancy features, but whose structural characterization is lacking at this stage. We find that the nominally defect free phase CuGaTe₂ possess the highest ZT (ZT=S²T/ρκ, where S is the Seebeck coefficient and ρ is the electrical resistivity κ is the thermal conductivity and T is the absolute temperature) which approaches 1 at 840 K and seems to continuously increase above this temperature. This result is due to the unexpectedly low thermal conductivity found for this material at high temperature. The low thermal conductivity was caused by strong Umklapp (thermally resistive scattering processes involving three phonons) phonon scattering. We find that due to the coincidentally strong scattering of carriers by the structural defects that higher concentrations of these features lead to poor electrical transport properties and decreased ZT. - Graphical abstract: Thermal conductivity and zT as a function of temperature for a series of compounds of the type (Cu₂Te)1–x(Ga₂Te₃)x (x=0.5, 0.55, 0.571, 0.6, 0.625, 0.667 and 0.75). Highlights: • All the samples show p-type semiconducting behavior in the temperature dependence of the Seebeck and Hall coefficients. • The increased carrier concentration and the introduction of vacancies diminish the carrier mobility and power factor. • The low

  15. Phenolic content and antioxidant capacity in organically and conventionally grown eggplant (Solanum melongena fruits following thermal processing

    Directory of Open Access Journals (Sweden)

    Erika Leonor Zambrano-Moreno

    2015-09-01

    Full Text Available AbstractThermal processing and production practices used in vegetables can cause changes in their phytochemical contents. Eggplant is characterized by its high antioxidant content. The objective of this work was to determine levels of anthocyanins, polyphenols, and flavonoids and antioxidant capacity in organically and conventionally grown eggplant prepared fresh or subjected to one of three thermal preparation methods: boiling, baking or steaming. The soluble and hydrolyzable polyphenols and flavonoids content were quantified by Folin-Ciocalteu and Aluminum chloride methods, respectively. Anthocyanins were quantified according to the pH differential method. Antioxidant capacity was determined by DPPH and ORAC methods. The results showed differences between organic and conventional eggplant for some variables although cultivation method did not have a consistent effect. Hydrolysable polyphenol content was greater, and soluble and hydrolysable antioxidant capacities were higher in organically grown eggplant, while anthocyanin content was greater in conventionally grown eggplant. Fresh eggplant produced under conventional cultivation had a much greater content of anthocyanins compared to that of other cultivation method-thermal treatment combination. In general, steamed eggplant contained higher total polyphenol and flavonoid levels as well as greater antioxidant capacity. Steamed eggplant from both conventional and organic systems also had high amounts of anthocyanins compared to other thermal treatments.

  16. 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

  17. 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

  18. Content

    DEFF Research Database (Denmark)

    Keiding, Tina Bering

    secondary levels. In subject matter didactics, the question of content is more developed, but it is still mostly confined to teaching on lower levels. As for higher education didactics, discussions on selection of content are almost non-existent on the programmatic level. Nevertheless, teachers are forced...... curriculum, in higher education, and to generate analytical categories and criteria for selection of content, which can be used for systematic didactical reflection. The larger project also concerns reflection on and clarification of the concept of content, including the relation between content at the level......Aim, content and methods are fundamental categories of both theoretical and practical general didactics. A quick glance in recent pedagogical literature on higher education, however, reveals a strong preoccupation with methods, i.e. how teaching should be organized socially (Biggs & Tang, 2007...

  19. 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

  20. Magnetism and thermal induced characteristics of Fe{sub 2}O{sub 3} content bioceramics

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Chun-Shiang; Hsi, Chi-Shiung [Department of Materials Science and Engineering, National United University, Miaoli 36003, Taiwan (China); Hsu, Fang-Chi, E-mail: fangchi@nuu.edu.tw [Department of Materials Science and Engineering, National United University, Miaoli 36003, Taiwan (China); Wang, Moo-Chin [Department of Fragrance and Cosmetics, Kaohsiung Medical University, Kaohsiung 807, Taiwan (China); Chen, Yung-Sheng [Department of Materials Science and Engineering, I-Shou University, Kaohsiung 803, Taiwan (China)

    2012-11-15

    Magnetic properties of Li{sub 2}O-MnO{sub 2}-CaO-P{sub 2}O{sub 5}-SiO{sub 2} (LMCPS) glasses doped with various amounts of Fe{sub 2}O{sub 3} were investigated. There is a dramatic change in the magnetic property of pristine LMCPS after the addition of Fe{sub 2}O{sub 3} and crystallized at 850 Degree-Sign C for 4 h. Both the electron paramagnetic resonance and magnetic susceptibility measurements showed that the glass ceramic with 4 at% Fe{sub 2}O{sub 3} exhibited the coexistence of superparamagnetism and ferromagnetism at room temperature. When the Fe{sub 2}O{sub 3} content was higher than 8 at%, the LMCPS glasses showed ferromagnetism behavior. The complex magnetic behavior is due to the distribution of (Li, Mn)ferrite particle sizes driven by the Fe{sub 2}O{sub 3} content. The thermal induced hysteresis loss of the crystallized LMCPS glass ceramics was characterized under an alternating magnetic field. The energy dissipations of the crystallized LMCPS glass ceramics were determined by the concentration and Mn/Fe ratios of Li(Mn, Fe)ferrite phase formed in the glass ceramics. - Highlights: Black-Right-Pointing-Pointer Presence of Fe{sub 2}O{sub 3} in LMCPS glass ceramic promotes the growth of (Li, Mn)ferrite. Black-Right-Pointing-Pointer The amount of Fe{sub 2}O{sub 3} determines the size of (Li,Mn)ferrite particles. Black-Right-Pointing-Pointer Room temperature superparamagnetism was obtained at 4 at% of Fe{sub 2}O{sub 3} addition. Black-Right-Pointing-Pointer In addition, Li(Mn, Fe)ferrite phase contributes to the magnetic energy loss. Black-Right-Pointing-Pointer The largest energy loss is the trade-off between the ferrite content and Mn/Fe ratio.

  1. Nitrogen content determinations in different stages of thermal treatment involved in conversion of ammonium diuranate to uranium metal

    International Nuclear Information System (INIS)

    Shrivastava, K.C.; Shelke, G.P.

    2017-01-01

    Determination of nitrogen content in the uranium metal and uranium oxide based reactor fuels is important to meet the requirement of specifications given by fuel designer. Therefore, a systematic study was carried out to determine the variations in nitrogen content during the conversion of ammonium diuranate (ADU) to uranium oxides (UO 3 and UO 2 ), and finally to uranium metal by inert gas fusion-thermal conductivity detection (IGF-TCD) technique. To understand the measured nitrogen content variations, the thermal decomposition study of ADU was carried out using thermogravimetry (TG)/differential thermogravimetry (DTG) and differential thermal analysis (DTA) in the temperature range of 25-1073 K. Powder X-ray diffraction (XRD) technique was used to confirm the formation of uranium oxide precursors at different temperature. (author)

  2. tRNA-dependent cysteine biosynthetic pathway represents a strategy to increase cysteine contents by preventing it from thermal degradation: thermal adaptation of methanogenic archaea ancestor.

    Science.gov (United States)

    Qu, Ge; Wang, Wei; Chen, Ling-Ling; Qian, Shao-Song; Zhang, Hong-Yu

    2009-10-01

    Although cysteine (Cys) is beneficial to stabilize protein structures, it is not prevalent in thermophiles. For instance, the Cys contents in most thermophilic archaea are only around 0.7%. However, methanogenic archaea, no matter thermophilic or not, contain relatively abundant Cys, which remains elusive for a long time. Recently, Klipcan et al. correlated this intriguing property of methanogenic archaea with their unique tRNA-dependent Cys biosynthetic pathway. But, the deep reasons underlying the correlation are ambiguous. Considering the facts that free Cys is thermally labile and the tRNA-dependent Cys biosynthesis avoids the use of free Cys, we speculate that the unique Cys biosynthetic pathway represents a strategy to increase Cys contents by preventing it from thermal degradation, which may be relevant to the thermal adaptation of methanogenic archaea ancestor.

  3. Analytical techniques for determination and control of silica content in the water in thermal power plants

    Directory of Open Access Journals (Sweden)

    Ignjatović Nataša R.

    2015-01-01

    Full Text Available Ultrapure water with minimum contents of impurities is used for the preparation of steam in thermal power plants. More recently it has been found that the corrosion process is also influenced by sodium ions, chloride ions, and all forms of silicon in water. At higher temperatures and under high pressure the less soluble compounds of silicon are extracted, which form deposits on the walls of the boiler, the piping system and the turbine blades. Silicon is found in water in the form of different types (species which are characterized by specific physical and chemical properties. Distinctions can be made between highly reactive species of ionic (silicate anions and molecular forms (silicic acid and relatively inert types (suspended, colloidal, and polymerized silicon. The determination of various forms of silicon in water is a complex analytical task. This paper covers relevant research in the field of silicon specification analysis. Maintaining the unchanged, original composition of silicon species during various stages of analysis (sample collection, storage, and conservation has been given special attention. A large number of methods and procedures have been developed for the analysis of species of silicon, including chromatographic, spectroscopic and electrochemical techniques and combinations thereof. The techniques used for determining both the total amount and individual forms of silicon have been singled out. There is also an overview of the coupled techniques used most frequently in practice by using the methodology which involves preliminary separation of species and then individual specification. The paper offers an overview of analytical properties, advantages and disadvantages of the most representative analytical methods developed specifically for the analysis of silicon species in ultrapure water. The most important studies focusing on the silicon species in water have been highlighted and presented in detail. The determination of

  4. 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.

  5. Effects of moisture content on mechanical properties, transparency, and thermal stability of yuba film.

    Science.gov (United States)

    Zhang, Siran; Kim, Nayeon; Yokoyama, Wallace; Kim, Yookyung

    2018-03-15

    Yuba is the skin formed at the surface during the heating of soymilk. The 3rd, 7th, and 11th films were evaluated for properties at different RH. At 39% RH, the 11th film had the lowest moisture, while the 3rd film had the highest moisture. However, at 75% RH, reverse moisture results were obtained. The tensile strengths of the 3rd and 11th films were highest at 15% moisture, whereas the tensile strength of the 7th film was highest at 25% moisture. Elongation of the 3rd (127%) and 11th (85%) films were highest at 25% moisture. The light transmittance of the films was low and opaque at 5% moisture. The films were transparent at 23%-28% moisture, but became opaque as the moisture increased. The films at 39% RH (ΔH, 113-203J/g) had higher thermal stability than those at 87% RH (ΔH, 315-493J/g). Moisture content markedly changed the yuba film properties. Copyright © 2017 Elsevier Ltd. All rights reserved.

  6. 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.

  7. Soil water content and evaporation determined by thermal parameters obtained from ground-based and remote measurements

    Science.gov (United States)

    Reginato, R. J.; Idso, S. B.; Jackson, R. D.; Vedder, J. F.; Blanchard, M. B.; Goettelman, R.

    1976-01-01

    Soil water contents from both smooth and rough bare soil were estimated from remotely sensed surface soil and air temperatures. An inverse relationship between two thermal parameters and gravimetric soil water content was found for Avondale loam when its water content was between air-dry and field capacity. These parameters, daily maximum minus minimum surface soil temperature and daily maximum soil minus air temperature, appear to describe the relationship reasonably well. These two parameters also describe relative soil water evaporation (actual/potential). Surface soil temperatures showed good agreement among three measurement techniques: in situ thermocouples, a ground-based infrared radiation thermometer, and the thermal infrared band of an airborne multispectral scanner.

  8. Influence of agronomic variables on the macronutrient and micronutrient contents and thermal behavior of mate tea leaves (Ilex paraguariensis).

    Science.gov (United States)

    Jacques, Rosângela A; Arruda, Eduardo J; de Oliveira, Lincoln C S; de Oliveira, Ana P; Dariva, Cláudio; de Oliveira, J Vladimir; Caramão, Elina B

    2007-09-05

    The influence of agronomic variables (light intensity, age of leaves, and fertilization type) on the content of macronutrients and micronutrients (potassium, calcium, sodium, magnesium, manganese, iron, zinc, and copper) of tea leaves was assessed by acid digestion, followed by flame atomic absorption spectrometry (FAAS). The thermal behavior of mate tea leaves (Ilex paraguariensis) was also studied in this work. Samples of mate (Ilex paraguariensis) were collected in an experiment conducted under agronomic control at Erva-Mate Barão Commerce and Industry LTD (Brazil). The results showed that the mineral content in mate is affected by the agronomic variables investigated. In general, the content of mineral compounds analyzed is higher for younger leaves and for plants cultivated in shadow. Thermal analysis of samples indicated a similar behavior, with three typical steps of decomposition: loss of water, degradation of low-molecular weight compounds, and degradation of residual materials.

  9. Effect of fiber content on the thermal conductivity and dielectric constant of hair fiber reinforced epoxy composite

    Science.gov (United States)

    Prasad Nanda, Bishnu; Satapathy, Alok

    2018-03-01

    This paper reports on the dielectric and thermal properties of hair fibers reinforced epoxy composites. Hair is an important part of human body which also offers protection to the human body. It is also viewed as a biological waste which is responsible for creating environmental pollution due to its low decomposition rate. But at the same time it has unique microstructural, mechanical and thermal properties. In the present work, epoxy composites are made by solution casting method with different proportions of short hair fiber (SHF). Effects of fiber content on the thermal conductivity and dielectric constant of epoxy resin are studied. Thermal conductivities of the composites are obtained using a UnithermTM Model 2022 tester. An HIOKI-3532-50 Hi Tester Elsier Analyzer is used for measuring the capacitance of the epoxy-SHF composite, from which dielectric constant (Dk) of the composite are calculated. A reduction in thermal conductivity of the composite is noticed with the increase in wt. % of fiber. The dielectric constant value of the composites also found to be significantly affected by the fiber content.

  10. 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)

  11. Effects of carbon content on high-temperature mechanical and thermal fatigue properties of high-boron austenitic steels

    Directory of Open Access Journals (Sweden)

    Xiang Chen

    2016-01-01

    Full Text Available High-temperature mechanical properties of high-boron austenitic steels (HBASs were studied at 850 °C using a dynamic thermal-mechanical simulation testing machine. In addition, the thermal fatigue properties of the alloys were investigated using the self-restraint Uddeholm thermal fatigue test, during which the alloy specimens were cycled between room temperature and 800°C. Stereomicroscopy and scanning electron microscopy were used to study the surface cracks and cross-sectional microstructure of the alloy specimens after the thermal fatigue tests. The effects of carbon content on the mechanical properties at room temperature and high-temperature as well as thermal fatigue properties of the HBASs were also studied. The experimental results show that increasing carbon content induces changes in the microstructure and mechanical properties of the HBASs. The boride phase within the HBAS matrix exhibits a round and smooth morphology, and they are distributed in a discrete manner. The hardness of the alloys increases from 239 (0.19wt.% C to 302 (0.29wt.% C and 312 HV (0.37wt.% C; the tensile yield strength at 850 °C increases from 165.1 to 190.3 and 197.1 MPa; and the compressive yield strength increases from 166.1 to 167.9 and 184.4 MPa. The results of the thermal fatigue tests (performed for 300 cycles from room temperature to 800 °C indicate that the degree of thermal fatigue of the HBAS with 0.29wt.% C (rating of 2–3 is superior to those of the alloys with 0.19wt.% (rating of 4–5 and 0.37wt.% (rating of 3–4 carbon. The main cause of this difference is the ready precipitation of M23(C,B6-type borocarbides in the alloys with high carbon content during thermal fatigue testing. The precipitation and aggregation of borocarbide particles at the grain boundaries result in the deterioration of the thermal fatigue properties of the alloys.

  12. The effect of moisture content on the thermal conductivity of moss and organic soil horizons from black spruce ecosystems in interior Alaska

    Science.gov (United States)

    Jonathan A. O' Donnell; Vladimir E. Romanovsky; Jennifer W. Harden; A. David. McGuire

    2009-01-01

    Organic soil horizons function as important controls on the thermal state of near-surface soil and permafrost in high-latitude ecosystems. The thermal conductivity of organic horizons is typically lower than mineral soils and is closely linked to moisture content, bulk density, and water phase. In this study, we examined the relationship between thermal conductivity...

  13. Positron annihilation studies of vacancies in Ag-Zn alloys

    International Nuclear Information System (INIS)

    Chabik, S.

    1982-01-01

    The temperature dependence of annihilation rate, F(T), at the peak of angular correlation curve has been measured for Ag-29.2%at Zn and Ag-50%at Zn alloys. By applying the trapping model the vacancy formation energy for Ag-29.2%at Zn alloy has been found to be equal to 0.94+-0.06 eV. It has been found that the course of the F(T) curve for Ag-50%at Zn depends on the phase composition and thermal history of the investigated sample. For alloys containing not more than 50%at Zn, the concentration dependence of the vacancy formation energy for Ag-Zn alloys is very similar to that for Cu-Zn alloys. (Auth.)

  14. Analysis of total hydrogen content in palm oil and palm kernel oil using thermal neutron moderation method

    International Nuclear Information System (INIS)

    Akaho, E.H.K.; Dagadu, C.P.K.; Maaku, B.T.; Anim-Sampong, S.; Kyere, A.W.K.; Jonah, S.A.

    2001-01-01

    A fast and non-destructive technique based on thermal neutron moderation has been used for determining the total hydrogen content in two types of red palm oil (dzomi and amidze) and palm kernel oil produced by traditional methods in Ghana. An equipment consisting of an 241 Am-Be neutron source and 3 He neutron detector was used in the investigation. The equipment was originally designed for detection of liquid levels in petrochemical and other process industries. Standards in the form of liquid hydrocarbons were used to obtain calibration lines for thermal neutron reflection parameter as a function of hydrogen content. Measured reflection parameters with respective hydrogen content with or without heat treatment of the three edible palm oils available on the market were compared with a brand cooking oil (frytol). The average total hydrogen content in the local oil samples prior to heating was measured to be 11.62 w% which compared well with acceptable value of 12 w% for palm oils in the sub-region. After heat treatment, the frytol oil (produced through bleaching process) had the least loss of hydrogen content of 0.26% in comparison with palm kernel oil of 0.44% followed by dzomi of 1.96% and by amidze of 3.22%. (author)

  15. A bond-order theory on the phonon scattering by vacancies in two-dimensional materials.

    Science.gov (United States)

    Xie, Guofeng; Shen, Yulu; Wei, Xiaolin; Yang, Liwen; Xiao, Huaping; Zhong, Jianxin; Zhang, Gang

    2014-05-28

    We theoretically investigate the phonon scattering by vacancies, including the impacts of missing mass and linkages (τ(V)(-1)) and the variation of the force constant of bonds associated with vacancies (τ(A)(-1)) by the bond-order-length-strength correlation mechanism. We find that in bulk crystals, the phonon scattering rate due to change of force constant τ(A)(-1) is about three orders of magnitude lower than that due to missing mass and linkages τ(V)(-1). In contrast to the negligible τ(A)(-1) in bulk materials, τ(A)(-1) in two-dimensional materials can be 3-10 folds larger than τ(V)(-1). Incorporating this phonon scattering mechanism to the Boltzmann transport equation derives that the thermal conductivity of vacancy defective graphene is severely reduced even for very low vacancy density. High-frequency phonon contribution to thermal conductivity reduces substantially. Our findings are helpful not only to understand the severe suppression of thermal conductivity by vacancies, but also to manipulate thermal conductivity in two-dimensional materials by phononic engineering.

  16. New vacancy source in ultrahigh-purity aluminium single crystals with a low dislocation density

    Energy Technology Data Exchange (ETDEWEB)

    Mizuno, Kaoru; Yamamoto, Satoshi [Shimane Univ., Faculty of Science and Engineering, Matsue, Shimane (Japan); Morikawa, Kimihiko [Hokkaido Univ., Institute for Low Temperature Science, Sapporo, Hokkaido (Japan); Kuga, Masanori [Kanazawa Univ., Faculty of Science, Kanazawa, Ishikawa (Japan); Okamoto, Hiroyuki [Kanazawa Univ., Faculty of Medicine, Kanazawa, Ishikawa (Japan); Hashimoto, Eiji [Hiroshima Univ., Hiroshima Synchrotron Radiation Center, Higashi-Hiroshima, Hiroshima (Japan)

    2004-05-01

    The vacancy generation process in ultrahigh-purity aluminum single crystals with a low dislocation density was investigated by synchrotron radiation topography using a white X-ray beam. Some straight lines were observed in the topographys taken after temperature rose to 300degC from room temperature, and they were confirmed to be rows of successive small interstitial-type dislocation loops grown as vacancy sources. It was concluded that the thermal generation mechanism of vacancies in ultrahigh-purity aluminum single crystals with a low dislocation density consists of the following two steps. First, small interstitial loops are heterogeneously formed in the crystal lattice; second, these convert to lengthened loops with the development of screw components and finally grow into rows of dislocation loops emitting vacancies into the lattice. (author)

  17. New vacancy source in ultrahigh-purity aluminium single crystals with a low dislocation density

    International Nuclear Information System (INIS)

    Mizuno, Kaoru; Yamamoto, Satoshi; Morikawa, Kimihiko; Kuga, Masanori; Okamoto, Hiroyuki; Hashimoto, Eiji

    2004-01-01

    The vacancy generation process in ultrahigh-purity aluminum single crystals with a low dislocation density was investigated by synchrotron radiation topography using a white X-ray beam. Some straight lines were observed in the topographys taken after temperature rose to 300degC from room temperature, and they were confirmed to be rows of successive small interstitial-type dislocation loops grown as vacancy sources. It was concluded that the thermal generation mechanism of vacancies in ultrahigh-purity aluminum single crystals with a low dislocation density consists of the following two steps. First, small interstitial loops are heterogeneously formed in the crystal lattice; second, these convert to lengthened loops with the development of screw components and finally grow into rows of dislocation loops emitting vacancies into the lattice. (author)

  18. Effects of Manganese Content on Solidification Structures, Thermal Properties, and Phase Transformation Characteristics in Fe-Mn-Al-C Steels

    Science.gov (United States)

    Yang, Jian; Wang, Yu-Nan; Ruan, Xiao-Ming; Wang, Rui-Zhi; Zhu, Kai; Fan, Zheng-Jie; Wang, Ying-Chun; Li, Cheng-Bin; Jiang, Xiao-Fang

    2015-04-01

    To assist developments of the continuous-casting technology of Fe-Mn-Al-C steels, the solidification structures and the thermal properties of Fe-Mn-Al-C steel ingots with different manganese contents have been investigated and the phase transformation characteristics have been revealed by FactSage (CRCT-ThermFact Inc., Montréal, Canada). The results show that the thermal conductivity of the 0Mn steel is the highest, whereas the thermal conductivity of the 8Mn steel is slightly higher than that of the 17Mn steel. Increasing the manganese content promotes a columnar solidification structure and coarse grains in steel. With the increase of manganese content, the mass fraction of austenite phase is increased. Finally, a single austenite phase is formed in the 17Mn steel. The mean thermal expansion coefficients of the steels are in the range from 1.3 × 10-5 to 2.3 × 10-5 K-1, and these values increase with the increase of manganese content. The ductility of the 17Mn steel and the 8Mn steel are higher than 40 pct in the temperature range from 873 K to 1473 K (600 °C to 1200 °C), and the cracking during the straightening operation should be avoided. However, the ductility of the 0Mn steel is lower than 40 pct at 973 K and 1123 K (700 °C and 850 °C), which indicates that the temperature of the straightening operation during the continuous-casting process should be above 1173 K (900 °C). Manganese has the effect of enlarging the austenite phase region and reducing the δ-ferrite phase region and α-ferrite phase region. At the 2.1 mass pct aluminum level, the precipitate temperature of AlN is high. Thus, the formed AlN is too coarse to deteriorate the hot ductility of steel.

  19. A study on the structure and thermal stability of titanate nano-tubes as a function of sodium content

    Energy Technology Data Exchange (ETDEWEB)

    Morgado, E.; Abreu, M.A.S. de; Pravia, O.R.C. [Petrobras S.A./Cenpes, Research and Development Centre, Cidade Univ., Rio de Janeiro, RJ (Brazil); Marinkovic, B.A.; Jardim, P.M.; Rizzo, F.C. [Pontifical Catholic Univ., Dept. of Materials Science and Metallurgy, Rio de Janeiro (Brazil); Araujo, A.S. [University of Rio Grande do Norte, Dept. of Chemistry, RN (Brazil)

    2006-07-01

    Titanate Nano-Tubes (TTNT) were synthesized by hydrothermal treatment of TiO{sub 2} anatase in 10 M NaOH at 120 C followed by repeated water washing, with and without ion exchanging by HCl 0.1 M. Samples with different contents of remnant sodium in nano-tubes were characterized, as synthesized and after heat-treatment, by X-ray diffraction, transmission electron microscopy, thermal analysis and N{sub 2} adsorption. It was demonstrated that TTNT consisted of a tri-titanate structure with general formula Na{sub x}H{sub 2}-xTi{sub 3}O{sub 7}.nH{sub 2}O, where 0{<=}x{<=}2 and n{<=}1.2, depending on the degree of proton exchange after washing. As-synthesized nano-tubes retained interlayer water in its multi-walled structure. The removal of sodium reduced the amount of this intercalated water and increased the specific surface area, while thermal stability was reduced. The mechanism through which TTNT dehydrated and converted into their condensed titanates and/or TiO{sub 2} polymorphs after thermal treatment as a function of the sodium content was discussed and a schematic picture of the thermal transformations was proposed. (authors)

  20. A study on the structure and thermal stability of titanate nano-tubes as a function of sodium content

    International Nuclear Information System (INIS)

    Morgado, E.; Abreu, M.A.S. de; Pravia, O.R.C.; Marinkovic, B.A.; Jardim, P.M.; Rizzo, F.C.; Araujo, A.S.

    2006-01-01

    Titanate Nano-Tubes (TTNT) were synthesized by hydrothermal treatment of TiO 2 anatase in 10 M NaOH at 120 C followed by repeated water washing, with and without ion exchanging by HCl 0.1 M. Samples with different contents of remnant sodium in nano-tubes were characterized, as synthesized and after heat-treatment, by X-ray diffraction, transmission electron microscopy, thermal analysis and N 2 adsorption. It was demonstrated that TTNT consisted of a tri-titanate structure with general formula Na x H 2 -xTi 3 O 7 .nH 2 O, where 0≤x≤2 and n≤1.2, depending on the degree of proton exchange after washing. As-synthesized nano-tubes retained interlayer water in its multi-walled structure. The removal of sodium reduced the amount of this intercalated water and increased the specific surface area, while thermal stability was reduced. The mechanism through which TTNT dehydrated and converted into their condensed titanates and/or TiO 2 polymorphs after thermal treatment as a function of the sodium content was discussed and a schematic picture of the thermal transformations was proposed. (authors)

  1. Contents

    Directory of Open Access Journals (Sweden)

    Editor IJRED

    2012-11-01

    Full Text Available International Journal of Renewable Energy Development www.ijred.com Volume 1             Number 3            October 2012                ISSN 2252- 4940   CONTENTS OF ARTICLES page Design and Economic Analysis of a Photovoltaic System: A Case Study 65-73 C.O.C. Oko , E.O. Diemuodeke, N.F. Omunakwe, and E. Nnamdi     Development of Formaldehyde Adsorption using Modified Activated Carbon – A Review 75-80 W.D.P Rengga , M. Sudibandriyo and M. Nasikin     Process Optimization for Ethyl Ester Production in Fixed Bed Reactor Using Calcium Oxide Impregnated Palm Shell Activated Carbon (CaO/PSAC 81-86 A. Buasri , B. Ksapabutr, M. Panapoy and N. Chaiyut     Wind Resource Assessment in Abadan Airport in Iran 87-97 Mojtaba Nedaei       The Energy Processing by Power Electronics and its Impact on Power Quality 99-105 J. E. Rocha and B. W. D. C. Sanchez       First Aspect of Conventional Power System Assessment for High Wind Power Plants Penetration 107-113 A. Merzic , M. Music, and M. Rascic   Experimental Study on the Production of Karanja Oil Methyl Ester and Its Effect on Diesel Engine 115-122 N. Shrivastava,  , S.N. Varma and M. Pandey  

  2. 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...

  3. 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...

  4. 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

  5. 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?

  6. Dependence of TL-property changes of natural quartzes on aluminium contents accompanied by thermal annealing treatment

    International Nuclear Information System (INIS)

    Hashimoto, T.; Sakaue, S.; Aoki, H.; Ichino, M.

    1994-01-01

    The TL properties were investigated using both an IPDA (Intensified Photo-Diode Array) spectrometric system and a TLCI (Thermoluminescence Colour Image) method after thermal annealing treatment at several temperatures. An apparent colour change from original blue- (BTL) to red-TL(RTL) has unexpectedly occurred in a Z-cut slice of Madagascar quartz, after an annealing treatment around 1000 o C. From the TL-colour change studies of the Z-cut slice, it was confirmed that original BTL intensities are inversely proportional to the Al contents; the TLCI-patterns of the original or annealed Z-cut slice gave stripe patterns corresponding to Al impurity contents along the crystal growth direction particularly yielding an intense appearance of RTL on higher Al contents after the annealing treatment. This changeability of TL-colour towards RTL after thermal annealing treatment was found to be intimately correlated with the square of Al concentrations, although BTL clearly changed as linearly proportional to Al impurity contents. Finally, the cleavage of Al-O-Al bonds or some sites in the vicinity of Al-O-Al bonds were plausibly considered to play an important role for the formation of RTL colour centres in natural quartzes as a result of the operation of high temperature effects. (Author)

  7. 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

  8. Thermal deterioration of virgin olive oil monitored by ATR-FTIR analysis of trans content.

    Science.gov (United States)

    Tena, Noelia; Aparicio, Ramón; García-González, Diego L

    2009-11-11

    The monitoring of frying oils by an effective and rapid method is one of the demands of food companies and small food retailers. In this work, a method based on ATR-FTIR has been developed for monitoring the oil degradation in frying procedures. The IR bands changing during frying in sunflower, soybean, and virgin olive oils have been examined in their linear relationship with the content of total polar compounds, which is a preferred parameter for frying control. The bands assigned to conjugated and isolated trans double bonds that are commonly used for the determination of trans content provided the best relationships. Then, the area covering 978-960 cm(-1) was chosen to build a model for predicting polar material content for the particular case of virgin olive oil. A virgin olive oil was heated up to 94 h, and samples collected every 2 h constituted the training set. These samples were analyzed to obtain their FTIR spectra and to determine the composition of fatty acids and the content of total polar compounds. The excellent results predicting the polar material content (adjusted R(2) 0.997) was successfully validated with an external set of samples. The analysis of the fatty acid composition confirmed the relationship between the trans content and the content of total polar compounds.

  9. Thermal cycling influence on microstructural characterization of alloys with high nickel content

    International Nuclear Information System (INIS)

    Abrudeanu, M.; Gradin, O.; Vulpe, S. C.; Ohai, D.

    2013-01-01

    The IV nuclear energy generation systems are aimed at making revolutionary improvements in economics, safety and reliability, and sustainability. To achieve these goals, Generation IV systems will operate at higher temperatures and in higher radiation fields. This paper shows the thermal cycling influences on microstructure and hardness of nickel based alloys: Incoloy 800 HT and Inconel 617. These alloys were meekly at a thermal cycling of 25, 50, 75 and 100 cycles. The temperature range of a cycle was between 400 O C and 700 O C. Nickel base alloys develop their properties by solid solution and/or precipitation strengthening. (authors)

  10. Influence of soil moisture content on surface albedo and soil thermal ...

    Indian Academy of Sciences (India)

    Half hourly data of soil moisture content, soil temperature, solar irradiance, and reflectance are measured ... and the influence of solar elevation angle and cloud cover are also investigated. .... ters are important factors in climate modelling and.

  11. 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

  12. U, Th, K content, heat production and thermal conductivity of Sao Paulo, Brazil continental shelf sediments: a reconnaissance work

    International Nuclear Information System (INIS)

    Pereira, E.B.; Hamza, V.M.; Furtado, V.V.; Adams, J.A.S.

    1985-01-01

    A reconnaissance of the natural potassium, uranium and thorium content, the radiogenic heat production and the thermal conductivity of 80 bottom surface sediment samples collected from the Brazilian continental shelf off Sao Paulo was made. The average equivalent contents of these radio-elements in an estuarine ambient were 1.21%, 1.75 ppm and 4.29 ppm respectively, and 1.20%, 1.21 ppm and 4.05 ppm, respectively, in the shelf samples. The largest radioelement contents were associated with the more fine-grained sediments. The 234 U to 238 U isotopic ratios varied from 0.60 to 1.75 with an average of 1.11, indicating that the sources for the uranium in these sediments are both terrigenous and from the sea water. An average radiogenic heat production of 0.63 (+ - 0.04) μW.m -3 was calculated from the experimental concentration data. Data for the thermal conductivity measurements ranged from 0.83 to 2.51 μW.m -1 . 0 C -1 , with an average of 1.81 μW.m -1 . 0 C -1 . (Author) [pt

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. Mucus sugar content shapes the bacterial community structure in thermally stressed Acropora muricata

    Directory of Open Access Journals (Sweden)

    Sonny T.M. Lee

    2016-03-01

    Full Text Available It has been proposed that the chemical composition of a coral’s mucus can influence the associated bacterial community. However, information on this topic is rare, and non-existent for corals that are under thermal stress. This study therefore compared the carbohydrate composition of mucus in the coral Acropora muricata when subjected to increasing thermal stress from 26°C to 31°C, and determined whether this composition correlated with any changes in the bacterial community. Results showed that, at lower temperatures, the main components of mucus were N-acetyl glucosamine and C6 sugars, but these constituted a significantly lower proportion of the mucus in thermally-stressed corals. The change in the mucus composition coincided with a shift from a γ-Proteobacteria- to a Verrucomicrobiae- and α-Proteobacteria-dominated community in the coral mucus. Bacteria in the class Cyanobacteria also started to become prominent in the mucus when the coral was thermally stressed. The increase in the relative abundance of the Verrucomicrobiae at higher temperature was strongly associated with a change in the proportion of fucose, glucose and mannose in the mucus. Increase in the relative abundance of α-Proteobacteria were associated with GalNAc and glucose, while the drop in relative abundance of γ-Proteobacteria at high temperature coincided with changes in fucose and mannose. Cyanobacteria were highly associated with arabinose and xylose. Changes in mucus composition and the bacterial community in the mucus layer occurred at 29°C, which were prior to visual signs of coral bleaching at 31°C. A compositional change in the coral mucus, induced by thermal stress could therefore be a key factor leading to a shift in the associated bacterial community. This, in turn, has the potential to impact the physiological function of the coral holobiont.

  18. Effect of layered silicate content on the morphology and thermal properties of Poly(vinyl alcohol) films

    International Nuclear Information System (INIS)

    Silva, Jessica R.M.B. da; Santos, Barbara F.F. dos; Leite, Itamara F.

    2015-01-01

    This study aims to evaluate the effect of layered silicate content on the morphology and thermal properties of PVA films. The PVA/layered silicate (AN) films were prepared by intercalation solution, using 1 to 2% of bentonite with respect to the PVA total weight. Then the films were characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetry (TG) and differential scanning calorimetry (DSC). Results of the FTIR revealed interaction between the functional groups of the PVA and the layered silicate. The XRD analysis showed that nanocomposites with intercalated and partially exfoliated morphology were obtained. The results of TG showed that the nanocomposite PVA/2%AN showed higher thermal stability compared to PVA/1%AN. The DSC results showed that the addition of AN to the PVA did not affect crystallization rate, as well as promoted a reduction in glass transition temperature and melting of the PVA. (author)

  19. Effect of the incorporation of modified purified clay with different content surfactants in the thermal and mechanical PET nanocomposites

    International Nuclear Information System (INIS)

    Leite, Itamara F.; Soares, Anna P.S.; Silva, Suedina M.L.; Malta, Oscar M.L.

    2011-01-01

    An organically modified bentonite purified with different amounts of alkyl ammonium salts and alkyl phosphonium was used as filler in the preparation of nanocomposites of poly(ethylene terephthalate) (PET). PET/organophilic bentonite masterbatch were prepared in a Haake torque rheometer at 260° C, 60 rpm for 10min. Then, the master batch obtained were mixed with PET in quantities necessary to obtain the nominal content of 1 wt% of bentonite, a twin screw extruder counter-rotating to 275°C in all heating zones and 60 rpm. Subsequently, the mixtures were injected (Arburg All Rounder), in the form of tensile specimens (ASTM D638). The effect of incorporating this type of filler on thermal and mechanical properties of nanocomposites of PET will be investigated. The incorporation of different types of organoclay to PET resulted in intercalated nanocomposites and partially exfoliated. The intercalated morphology showed higher thermal stability. (author)

  20. Generating a representative signal of coal ash content to anticipate combustion control in a thermal power station

    International Nuclear Information System (INIS)

    Prieto-Fernandez, Ismael; Santurio-Diaz, J.M.; Folgueras-Diaz, B.; Lopez-Bobo, M. Rosario; Fernandez-Viar, P.

    2004-01-01

    This paper describes the possibilities of continuously measuring coal ash in the boiler feeding circuit of a thermal power station so that the measurement can be used as a signal for the boiler combustion control system. An installation was designed, at semi-industrial scale, that could faithfully reproduce the operation of a belt feeder. In order to measure the ash content, a natural radioactivity meter was installed and a large number of coal samples with different ranks and grain sizes were tested, eventually showing the possibility of achieving the objective

  1. Effect of thermal treatment on rutin content in selected buckwheat products using calcium as an internal tracer

    Directory of Open Access Journals (Sweden)

    Eliška Krejzová

    2017-01-01

    Full Text Available Reversed-phase high-performance liquid chromatography (RP-HPLC was used for rutin (quercetin-3-rutinoside determination in selected buckwheat products (whole meal flour, broken seeds, seed hulls, herbs and baked cereal breads. The effect of various thermal procedures on content of rutin was evaluated using calcium as an internal tracker to correct changes in mass and composition of the buckwheat products. These factors are very seldom taken into account. The results show non-significant changes in rutin levels obtained in whole meal flour and broken seed samples after thermal treatment up to 150°C. Higher temperature already caused sudden fall in the observed rutin concentrations. The evaporation of some volatile compounds and degradation products can decrease the mass of the samples and formally increase the content of rutin (35.5 ±4.7 mg per 100 g for whole meal flour and 10.2 ±0.4 mg per100 g for broken seeds at 150°C. Serious decrease of rutin contents at elevated temperatures (>150°C can be explained by its degradation (by breaking off the C-C bond in quercetin-3-rutinoside moiety and/or evaporation (24.3 ±1.4 mg per 100 g for whole meal flour and 3.06 ±0.3 mg per100 g for broken seeds at 180°C. In case of baked cereal breads the level of rutin changed in dependence on the ratio between buckwheat and corn flour. Longer time leaching and higher temperature implicate higher rutin content in infusions prepared from buckwheat seed hulls and herbs.

  2. Advanced thermal barrier coatings for operation in high hydrogen content fueled gas turbines.

    Energy Technology Data Exchange (ETDEWEB)

    Sampath, Sanjay [Stony Brook Univ., NY (United States)

    2015-04-02

    The Center for Thermal Spray Research (CTSR) at Stony Brook University in partnership with its industrial Consortium for Thermal Spray Technology is investigating science and technology related to advanced metallic alloy bond coats and ceramic thermal barrier coatings for applications in the hot section of gasified coal-based high hydrogen turbine power systems. In conjunction with our OEM partners (GE and Siemens) and through strategic partnership with Oak Ridge National Laboratory (ORNL) (materials degradation group and high temperature materials laboratory), a systems approach, considering all components of the TBC (multilayer ceramic top coat, metallic bond coat & superalloy substrate) is being taken during multi-layered coating design, process development and subsequent environmental testing. Recent advances in process science and advanced in situ thermal spray coating property measurement enabled within CTSR has been incorporated for full-field enhancement of coating and process reliability. The development of bond coat processing during this program explored various aspects of processing and microstructure and linked them to performance. The determination of the bond coat material was carried out during the initial stages of the program. Based on tests conducted both at Stony Brook University as well as those carried out at ORNL it was determined that the NiCoCrAlYHfSi (Amdry) bond coats had considerable benefits over NiCoCrAlY bond coats. Since the studies were also conducted at different cycling frequencies, thereby addressing an associated need for performance under different loading conditions, the Amdry bond coat was selected as the material of choice going forward in the program. With initial investigations focused on the fabrication of HVOF bond coats and the performance of TBC under furnace cycle tests , several processing strategies were developed. Two-layered HVOF bond coats were developed to render optimal balance of density and surface roughness

  3. 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...

  4. 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...

  5. 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...

  6. Impact of soil water content on landmine detection using radar and thermal infared sensors

    NARCIS (Netherlands)

    Hong, S.-H.; Miller, T.W.; Tobin, H.; Borchers, B.; Hendrickx, J.M.H.; Lensen, H.A.; Schwering, P.B.W.

    2001-01-01

    Land mines are a major problem in many areas of the world. In spite of the fact that many different types of land mines sensors have been developed, the detection of non-metallic land mines remains very difficult. Most landmine detection sensors are affected by soil properties such as water content,

  7. Numerical analysis of the influence of thermal mass, phase change materials and furniture / indoor content on building energy flexibility (long abstract)

    DEFF Research Database (Denmark)

    Johra, Hicham

    investigating the influence of the different types of thermal inertia on buildings energy flexibility. Although the insulation level and thermal mass of a building envelope are the dominant parameters, it appears that indoor content cannot be neglected for lightweight structure building simulations. Finally...

  8. Numerical Analysis of the Impact of Thermal Inertia from the Furniture / Indoor Content and Phase Change Materials on the Building Energy Flexibility

    DEFF Research Database (Denmark)

    Johra, Hicham; Heiselberg, Per Kvols; Le Dréau, Jérôme

    investigating the influence of the different types of thermal inertia on buildings energy flexibility. Although the insulation level and thermal mass of a building envelope are the dominant parameters, it appears that indoor content cannot be neglected for lightweight structure building simulations. Finally...

  9. The influence of hard segment content on mechanical and thermal properties of polycarbonate-based polyurethane materials

    Directory of Open Access Journals (Sweden)

    Budinski-Simendić Jaroslava

    2012-01-01

    Full Text Available Aliphatic segmented polyurethanes were prepared by one-step procedure in catalytic reaction between polycarbonate diol, hexamethylene-diisocyanate and 1,4-butandiol (as chain extender. The hard segment content TS was varied (17, 24, 30 and 42 wt. % by changing the ratio of starting compounds. The soft segment is made from flexible aliphatic polycarbonate diol, while hard segments consist of chain extender and diisocyanate component. In order to study the hydrogen bonding formation and phase separation, Fourier transform infrared spectroscopy (FT-IR was used. Wide angle X-ray scattering (WAXS was performed to determine a degree of crystallinity and to investigate the phase behavior of prepared elastomers. The effect of TS content on mechanical properties (tensile strength, elongation at break and hardness was tested. Thermal behavior of prepared novel polycarbonate-based polyurethanes was investigated using differential scanning callorimetry (DSC. It was determined that the elastomer which contains the highest amount of urethane groups in its structure (TS content of 42 wt. % exhibits the most pronounced phase separation and the highest degree of crystallinity. All prepared polyurethanes exhibit high elongation at break (over 700%. The glass transition temperature Tg of prepared samples was in the temperature region from −39 to −36°C, and it was found to be slightly influenced by the soft segment content. The enthalpy of chain segments relaxation in diffused region between hard and soft domains (detected in the temperature range from 35 to 55 °C was decreased with the increase of hard segment content. The multiple melting of hard segments (connected with the dissruption of physical crosslinks appeared above 100 °C. It was found that the melting enthalpy linearly increases with the increase of urethane group content. Sample with 42 wt. % of TS has the highest value of melting enthalpy (41.5 J/g.

  10. 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)

  11. 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

  12. Monitoring the sulfur content of coal streams by thermal-neutron-capture gamma-ray analysis

    International Nuclear Information System (INIS)

    Martin, J.W.; Hall, A.W.

    1976-07-01

    A theory was developed for evaluating a complex, prompt gamma ray spectrum to serve as the basis for an instrument to monitor continuously the sulfur content of tonnage streams of coal. Equations for the energies and intensities of prompt gamma rays emitted from 13 most significant elements in coal are combined into a single equation that defines the basic electronic design of the meter. The sulfur content of up to 10 tons per hour of coal was determined in pilot plant tests with a prototype meter. The precision of 0.04 percent sulfur substantiates the validity of the theory. In subsequent industrial plant tests the precision was determined to be a comparable 0.05 percent sulfur

  13. Changes in flavonoid content of grapefruit juice caused by thermal treatment and storage

    OpenAIRE

    Igual Ramo, Marta; García Martínez, Eva María; Camacho Vidal, Mª Mar; Martínez Navarrete, Nuria

    2011-01-01

    The effect of conventional and microwave pasteurization on the main flavonoids present in grapefruit juice and their stability throughout 2 months of refrigerated and frozen storage was evaluated. Individual flavonoids were analyzed by HPLC. The results showed that naringin, narirutin, quercetin and naringenin were the most abundant flavonoids in grapefruit juice. In general, although every pasteurization treatment caused a significant reduction in the content of all the studied flavonoids, t...

  14. Mechanisms Underpinning Degradation of Protective Oxides and Thermal Barrier Coatings in High Hydrogen Content (HHC) - Fueled Turbines

    Energy Technology Data Exchange (ETDEWEB)

    Mumm, Daniel

    2013-08-31

    The overarching goal of this research program has been to evaluate the potential impacts of coal-derived syngas and high-hydrogen content fuels on the degradation of turbine hot-section components through attack of protective oxides and thermal barrier coatings. The primary focus of this research program has been to explore mechanisms underpinning the observed degradation processes, and connections to the combustion environments and characteristic non-combustible constituents. Based on the mechanistic understanding of how these emerging fuel streams affect materials degradation, the ultimate goal of the program is to advance the goals of the Advanced Turbine Program by developing materials design protocols leading to turbine hot-section components with improved resistance to service lifetime degradation under advanced fuels exposures. This research program has been focused on studying how: (1) differing combustion environments – relative to traditional natural gas fired systems – affect both the growth rate of thermally grown oxide (TGO) layers and the stability of these oxides and of protective thermal barrier coatings (TBCs); and (2) how low levels of fuel impurities and characteristic non-combustibles interact with surface oxides, for instance through the development of molten deposits that lead to hot corrosion of protective TBC coatings. The overall program has been comprised of six inter-related themes, each comprising a research thrust over the program period, including: (i) evaluating the role of syngas and high hydrogen content (HHC) combustion environments in modifying component surface temperatures, heat transfer to the TBC coatings, and thermal gradients within these coatings; (ii) understanding the instability of TBC coatings in the syngas and high hydrogen environment with regards to decomposition, phase changes and sintering; (iii) characterizing ash deposition, molten phase development and infiltration, and associated corrosive

  15. Analysis of ZDDP Content and Thermal Decomposition in Motor Oils Using NAA and NMR

    Science.gov (United States)

    Ferguson, S.; Johnson, J.; Gonzales, D.; Hobbs, C.; Allen, C.; Williams, S.

    Zinc dialkyldithiophosphates (ZDDPs) are one of the most common anti-wear additives present in commercially-available motor oils. The ZDDP concentrations of motor oils are most commonly determined using inductively coupled plasma atomic emission spectroscopy (ICP-AES). As part of an undergraduate research project, we have determined the Zn concentrations of eight commercially-available motor oils and one oil additive using neutron activation analysis (NAA), which has potential for greater accuracy and less sensitivity to matrix effects as compared to ICP-AES. The 31P nuclear magnetic resonance (31P-NMR) spectra were also obtained for several oil additive samples which have been heated to various temperatures in order to study the thermal decomposition of ZDDPs.

  16. Retrieval of leaf water content spanning the visible to thermal infrared spectra

    CSIR Research Space (South Africa)

    Ullah, S

    2014-05-01

    Full Text Available ; Hunt and Rock 1989; Sepulcre-Cantó et al. 2006). 45 Retrieving leaf water content using remote sensing data, has been widely investigated in the 46 visible near infrared (VNIR) and shortwave infrared (SWIR) spectra (Thomas et al. 1971; 47 Danson et..., USA: NASA / GSFC 400 Savitzky, A., & Golay, M.J.E. (1964). Smoothing and differentiation of data by simplified Least 401 squares procedures. Analytical Chemistry, 36, 1627-1639 402 Sepulcre-Cantó, G., Zarco-Tejada, P.J., Jiménez-Muñoz, J.C., Sobrino...

  17. Zinc vacancy and oxygen interstitial in ZnO revealed by sequential annealing and electron irradiation

    Science.gov (United States)

    Knutsen, K. E.; Galeckas, A.; Zubiaga, A.; Tuomisto, F.; Farlow, G. C.; Svensson, B. G.; Kuznetsov, A. Yu.

    2012-09-01

    By combining results from positron annihilation and photoluminescence spectroscopy with data from Hall effect measurements, the characteristic deep level emission centered at ˜1.75 eV and exhibiting an activation energy of thermal quenching of 11.5 meV is associated with the zinc vacancy. Further, a strong indication that oxygen interstitials act as a dominating acceptor is derived from the analysis of charge carrier losses induced by electron irradiation with variable energy below and above the threshold for Zn-atom displacement. We also demonstrate that the commonly observed green emission is related to an extrinsic acceptorlike impurity, which may be readily passivated by oxygen vacancies.

  18. High temperature thermoelectric properties of strontium titanate thin films with oxygen vacancy and niobium doping

    KAUST Repository

    Sarath Kumar, S. R.

    2013-08-14

    We report the evolution of high temperature thermoelectric properties of SrTiO3 thin films doped with Nb and oxygen vacancies. Structure-property relations in this important thermoelectric oxide are elucidated and the variation of transport properties with dopant concentrations is discussed. Oxygen vacancies are incorporated during growth or annealing in Ar/H2 above 800 K. An increase in lattice constant due to the inclusion of Nb and oxygen vacancies is found to result in an increase in carrier density and electrical conductivity with simultaneous decrease in carrier effective mass and Seebeck coefficient. The lattice thermal conductivity at 300 K is found to be 2.22 W m-1 K-1, and the estimated figure of merit is 0.29 at 1000 K. © 2013 American Chemical Society.

  19. High temperature thermoelectric properties of strontium titanate thin films with oxygen vacancy and niobium doping

    KAUST Repository

    Sarath Kumar, S. R.; Barasheed, Abeer Z.; Alshareef, Husam N.

    2013-01-01

    We report the evolution of high temperature thermoelectric properties of SrTiO3 thin films doped with Nb and oxygen vacancies. Structure-property relations in this important thermoelectric oxide are elucidated and the variation of transport properties with dopant concentrations is discussed. Oxygen vacancies are incorporated during growth or annealing in Ar/H2 above 800 K. An increase in lattice constant due to the inclusion of Nb and oxygen vacancies is found to result in an increase in carrier density and electrical conductivity with simultaneous decrease in carrier effective mass and Seebeck coefficient. The lattice thermal conductivity at 300 K is found to be 2.22 W m-1 K-1, and the estimated figure of merit is 0.29 at 1000 K. © 2013 American Chemical Society.

  20. On the conditions required for vacancy loop growth in irradiated metals and alloys

    International Nuclear Information System (INIS)

    Hayns, M.R.

    1980-07-01

    A simple theoretical model is investigated which allows the conditions under which vacancy dislocation loop growth is possible to be examined. This forms an extension of previous work in that bulk defect recombination is not ignored and the effects of vacancy thermal emission are included. Whilst the present work does not provide a kinetic model for vacancy loop growth it has been possible to examine the criteria required for stable growth in some detail. The effects of network dislocation density, temperature, damage rate, the influence of other critical sinks, notably voids and grain boundaries, and interstitial dislocation loops have been considered. The analogy with the growth conditions for cavities as voids is highlighted. A detailed comparison with experiment is not attempted as this is being considered separately. (author)

  1. Group-III vacancy induced InxGa1-xAs quantum dot interdiffusion

    International Nuclear Information System (INIS)

    Djie, H. S.; Wang, D.-N.; Ooi, B. S.; Hwang, J. C. M.; Gunawan, O.

    2006-01-01

    The impact of group-III vacancy diffusion, generated during dielectric cap induced intermixing, on the energy state transition and the inhomogeneity reduction in the InGaAs/GaAs quantum-dot structure is investigated. We use a three-dimensional quantum-dot diffusion model and photoluminescence data to determine the thermal and the interdiffusion properties of the quantum dot. The band gap energy variation related to the dot uniformity is found to be dominantly affected by the height fluctuation. A group-III vacancies migration energy H m for InGaAs quantum dots of 1.7 eV was deduced. This result is similar to the value obtained from the bulk and GaAs/AlGaAs quantum-well materials confirming the role of SiO 2 capping enhanced group-III vacancy induced interdiffusion in the InGaAs quantum dots

  2. Towards Estimating Water Stress through Leaf and Canopy Water Content Derived from Optical and Thermal Hyperspectral Data

    Science.gov (United States)

    Corbin, Amie; Timmermans, Joris; van der Tol, Christiaan; Verhoef, Wout

    2015-04-01

    , PROSPECT-VISIR, an extended version of the PROSPECT model has been developed, extending the range to 5.7µm. However, this model is yet to be validated other than in the original publication. The goal of this research is to examine the biophysical property of leaf and canopy water content as an indicator of plant health through analysis of leaf spectra in the optical and thermal range. The MIDAC FTIR (3 - 20µm) and ASD spectrometer (0.35 - 2.5µm) were used to measure the thermal and optical ranges, respectively, of individual leaf spectra. A relationship between the measured spectra and leaf water content is to be analyzed. In addition, the PROPSECT-VISIR model is to be utilized along with SAIL to analyze the applications of the spectra in radiation transfer models, and to validate the recent PROSPECT-VISIR model.

  3. Structure and physical properties of type-I clathrate solid-solution Ba8PtxGe46-x-y□y (□=vacancy)

    International Nuclear Information System (INIS)

    Melnychenko-Koblyuk, N.; Grytsiv, A.; Rogl, P.; Rotter, M.; Lackner, R.; Bauer, E.; Fornasari, L.; Marabelli, F.; Giester, G.

    2007-01-01

    Formation, crystal chemistry, and physical properties were investigated for the solid-solution Ba 8 Pt x Ge 46-x-y □ y (□ is a vacancy) deriving from binary clathrate Ba 8 Ge 43 □ 3 with a solubility limit of ∼3.5 Pt atoms/f.u. at T=800 deg. C. Structural investigations throughout the homogeneity region confirm isotypism with the cubic primitive clathrate type-I structure (space group type Pm3n) and lattice parameters ranging from a=1.0657(2) nm for Ba 8 Ge 43 □ 3 to a=1.0752(2) nm for Ba 8 Pt 3.5 Ge 41.5 □ 1.0 . Phase relations for the region concerning the clathrate solution were derived at subsolidus temperatures as well as at 800 deg. C. Transport properties evidence electrons as the majority charge carriers in the system with a slight dependency on the Pt content. The system is located close to a semiconducting regime with a gap in the electronic density of states of a few thousand K. No low temperature maximum is obvious from thermal conductivity which is dominated by the lattice contribution. Thermal conductivity furthermore documents a high efficiency of phonon scattering on vacancies

  4. The Information Professional's Profile: An Analysis of Brazilian Job Vacancies on the Internet

    Science.gov (United States)

    da Cunha, Miriam Vieira

    2009-01-01

    Introduction: Report of a study to discover and describe job vacancies for information professionals available online at specific sites and discussion lists between January 2005 and February 2008. Method: The study uses Bardin's content analysis technique and the following analysis criteria: information source, institutional type, professional…

  5. The effect of moisture content on the thermal conductivity of moss and organic soil horizons from black spruce ecosystems in interior alaska

    Science.gov (United States)

    O'Donnell, J. A.; Romanovsky, V.E.; Harden, J.W.; McGuire, A.D.

    2009-01-01

    Organic soil horizons function as important controls on the thermal state of near-surface soil and permafrost in high-latitude ecosystems. The thermal conductivity of organic horizons is typically lower than mineral soils and is closely linked to moisture content, bulk density, and water phase. In this study, we examined the relationship between thermal conductivity and soil moisture for different moss and organic horizon types in black spruce ecosystems of interior Alaska. We sampled organic horizons from feather moss-dominated and Sphagnum-dominated stands and divided horizons into live moss and fibrous and amorphous organic matter. Thermal conductivity measurements were made across a range of moisture contents using the transient line heat source method. Our findings indicate a strong positive and linear relationship between thawed thermal conductivity (Kt) and volumetric water content. We observed similar regression parameters (?? or slope) across moss types and organic horizons types and small differences in ??0 (y intercept) across organic horizon types. Live Sphagnum spp. had a higher range of Kt than did live feather moss because of the field capacity (laboratory based) of live Sphagnum spp. In northern regions, the thermal properties of organic soil horizons play a critical role in mediating the effects of climate warming on permafrost conditions. Findings from this study could improve model parameterization of thermal properties in organic horizons and enhance our understanding of future permafrost and ecosystem dynamics. ?? 2009 by Lippincott Williams & Wilkins, Inc.

  6. 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

  7. Positron annihilation study of the vacancy clusters in ODS Fe-14Cr alloys

    Science.gov (United States)

    Domínguez-Reyes, R.; Auger, M. A.; Monge, M. A.; Pareja, R.

    2017-04-01

    Oxide dispersion strengthened Fe14Cr and Fe14CrWTi alloys produced by mechanical alloying and hot isostatic pressing were subjected to isochronal annealing up to 1400 °C, and the evolution and thermal stability of the vacancy-type defects were investigated by positron annihilation spectroscopy (PAS). The results were compared to those from a non-oxide dispersion strengthened Fe14Cr alloy produced by following the same powder metallurgy route. The long lifetime component of the PAS revealed the existence of tridimensional vacancy clusters, or nanovoids, in all these alloys. Two recovery stages are found in the oxide dispersion strengthened alloys irrespective of the starting conditions of the samples. The first one starting at T > 750 °C is attributed to thermal shrinkage of large vacancy clusters, or voids. A strong increase in the intensity of the long lifetime after annealing at temperatures in the 800-1050 °C range indicates the development of new vacancy clusters. These defects appear to be unstable above 1050 °C, but some of them remain at temperatures as high as 1400 °C, at least for 90 min.

  8. 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...

  9. 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...

  10. 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...

  11. 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...

  12. Influence of fiber content on mechanical, morphological and thermal properties of kenaf fibers reinforced poly(vinyl chloride)/thermoplastic polyurethane poly-blend composites

    International Nuclear Information System (INIS)

    El-Shekeil, Y.A.; Sapuan, S.M.; Jawaid, M.; Al-Shuja’a, O.M.

    2014-01-01

    Highlights: • Increasing fiber content decreased tensile strength and strain. • Tensile modulus was increasing with increase in fiber content. • SEM showed fiber/matrix poor adhesion. • Impact strength was decreasing with increase in fiber content. • Lower thermal stability with increase in fiber content was observed. - Abstract: Kenaf (Hibiscus Cannabinus) bast fiber reinforced poly(vinyl chloride) (PVC)/thermoplastic polyurethane (TPU) poly-blend was prepared by melt mixing method using Haake Polydrive R600 internal mixer. The composites were prepared with different fiber content: 20%, 30% and 40% (by weight), with the processing parameters: 140 °C, 11 min, and 40 rpm for temperature, time and speed, respectively. After mixing, the composite was compressed using compressing molding machine. Mechanical properties (i.e. tensile properties, flexural properties, impact strength) were studied. Morphological properties of tensile fracture surface were studied using Scanning electron microscope (SEM). Thermal properties of the composites were studied using Thermogravimetric Analyses (TGA). PVC/TPU/KF composites have shown lower tensile strength and strain with increase in fiber content. Tensile modulus showed an increasing trend with increase in fiber content. Impact strength decreased with increase in fiber content; however, high impact strength was observed even with 40% fiber content (20.2 kJ/m 2 ). Mean while; the 20% and 30% fiber contents showed higher impact strength of 34.9, 27.9 kJ/m 2 ; respectively. SEM showed that there is poor fiber/matrix adhesion. Thermal degradation took place in three steps. In the first step, composites as well as the matrix had a similar stability. At the second step, matrix showed a slightly better stability than the composites. At the last step, composites showed a better stability than the matrix

  13. Live-cell thermometry with nitrogen vacancy centers in nanodiamonds

    Science.gov (United States)

    Jayakumar, Harishankar; Fedder, Helmut; Chen, Andrew; Yang, Liudi; Li, Chenghai; Wrachtrup, Joerg; Wang, Sihong; Meriles, Carlos

    The ability to measure temperature is typically affected by a tradeoff between sensitivity and spatial resolution. Good thermometers tend to be bulky systems and hence are ill-suited for thermal sensing with high spatial localization. Conversely, the signal resulting from nanoscale temperature probes is often impacted by noise to a level where the measurement precision becomes poor. Adding to the microscopist toolbox, the nitrogen vacancy (NV) center in diamond has recently emerged as a promising platform for high-sensitivity nanoscale thermometry. Of particular interest are applications in living cells because diamond nanocrystals are biocompatible and can be chemically functionalized to target specific organelles. Here we report progress on the ability to probe and compare temperature within and between living cells using nanodiamond-hosted NV thermometry. We focus our study on cancerous cells, where atypical metabolic pathways arguably lead to changes in the way a cell generates heat, and thus on its temperature profile.

  14. 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

  15. A high content, high throughput cellular thermal stability assay for measuring drug-target engagement in living cells.

    Science.gov (United States)

    Massey, Andrew J

    2018-01-01

    Determining and understanding drug target engagement is critical for drug discovery. This can be challenging within living cells as selective readouts are often unavailable. Here we describe a novel method for measuring target engagement in living cells based on the principle of altered protein thermal stabilization / destabilization in response to ligand binding. This assay (HCIF-CETSA) utilizes high content, high throughput single cell immunofluorescent detection to determine target protein levels following heating of adherent cells in a 96 well plate format. We have used target engagement of Chk1 by potent small molecule inhibitors to validate the assay. Target engagement measured by this method was subsequently compared to target engagement measured by two alternative methods (autophosphorylation and CETSA). The HCIF-CETSA method appeared robust and a good correlation in target engagement measured by this method and CETSA for the selective Chk1 inhibitor V158411 was observed. However, these EC50 values were 23- and 12-fold greater than the autophosphorylation IC50. The described method is therefore a valuable advance in the CETSA method allowing the high throughput determination of target engagement in adherent cells.

  16. Prediction of Thermal Properties of Sweet Sorghum Bagasse as a Function of Moisture Content Using Artificial Neural Networks and Regression Models

    Directory of Open Access Journals (Sweden)

    Gosukonda Ramana

    2017-06-01

    Full Text Available Artificial neural networks (ANN and traditional regression models were developed for prediction of thermal properties of sweet sorghum bagasse as a function of moisture content and room temperature. Predictions were made for three thermal properties: 1 thermal conductivity, 2 volumetric specific heat, and 3 thermal diffusivity. Each thermal property had five levels of moisture content (8.52%, 12.93%, 18.94%, 24.63%, and 28.62%, w. b. and room temperature as inputs. Data were sub-partitioned for training, testing, and validation of models. Backpropagation (BP and Kalman Filter (KF learning algorithms were employed to develop nonparametric models between input and output data sets. Statistical indices including correlation coefficient (R between actual and predicted outputs were produced for selecting the suitable models. Prediction plots for thermal properties indicated that the ANN models had better accuracy from unseen patterns as compared to regression models. In general, ANN models were able to strongly generalize and interpolate unseen patterns within the domain of training.

  17. 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)

  18. 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

  19. 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.

  20. 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.

  1. 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

  2. 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}.

  3. 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.

  4. 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

  5. Effect of water content on thermal oxidation of oleic acid investigated by combination of EPR spectroscopy and SPME-GC-MS/MS.

    Science.gov (United States)

    Chen, Hongjian; Cao, Peirang; Li, Bo; Sun, Dewei; Wang, Yong; Li, Jinwei; Liu, Yuanfa

    2017-04-15

    Promotion of water to the thermal oxidation of oleic acid was detected by the combination of EPR, SPME-GC-MS/MS and GC. Spin-trapping technique was used to identify and quantify the radical species formed during thermal oxidation of oleic acid by using DMPO as electron spin trap. The most abundant radical species were identified as DMPO-alkyl radical adducts. EPR intensity plateau of the samples with 5% water content was 140% higher than the samples without water. It implies oleic acid samples with high water content had high level of oxidation rates. The proportion of aldehydes of the samples with 2% water content was the maximum about 59.97%. Among the formed products, (E,E)-2,4-decadienal has genotoxic and cytotoxic effects, whose percentage was nearly twice comparing with that of 5-0% water content. This study demonstrated that higher water content in frying systems would contribute to seriously oxidation and degradation of oleic acids. Copyright © 2016 Elsevier Ltd. All rights reserved.

  6. The effects of particle size and content on the thermal conductivity and mechanical properties of Al2O3/high density polyethylene (HDPE composites

    Directory of Open Access Journals (Sweden)

    2011-07-01

    Full Text Available The influences of filler size and content on the properties (thermal conductivity, impact strength and tensile strength of Al2O3/high density polyethylene (HDPE composites are studied. Thermal conductivity and tensile strength of the composites increase with the decrease of particle size. The dependence of impact strength on the particle size is more complicated. The SEM micrographs of the fracture surface show that Al2O3 with small particle size is generally more efficient for the enhancement of the impact strength, while the 100 nm particles prone to aggregation due to their high surface energy deteriorate the impact strength. Composite filled with Al2O3 of 0.5 µm at content of 25 vol% show the best synthetic properties. It is suggested that the addition of nano-Al2O3 to HDPE would lead to good performance once suitably dispersed.

  7. Lithium-deficient Li YMn2O4 spinels (0.9 ≤ Y < 1): Lithium content, synthesis temperature, thermal behaviour and electrochemical properties

    International Nuclear Information System (INIS)

    Pascual, Laura; Perez-Revenga, M. Luz; Rojas, Rosa M.; Rojo, Jose M.; Amarilla, J. Manuel

    2006-01-01

    Lithium-deficient Li Y Mn 2 O 4 spinels (LD-Li Y Mn 2 O 4 ) with nominal composition (0.9 ≤ Y 2 O 3 and LiNO 3 at temperatures ranging from 700 deg. C to 850 deg. C. X-ray diffraction data show that LD-Li Y Mn 2 O 4 spinels are obtained as single phases in the range Y = 0.975-1 at 700 deg. C and 750 deg. C. Morphological characterization by transmission electron microscopy shows that the particle size of LD-Li Y Mn 2 O 4 spinels increases on decreasing the Li-content. The influence of the Li-content and the synthesis temperature on the thermal and electrochemical behaviours has been systematically studied. Thermal analysis studies indicate that the temperature of the first thermal effect in the differential thermal analysis (DTA)/thermogravimetric (TG) curves, T C1 , linearly increases on decreasing the Li-content. The electrochemical properties of LD-Li Y Mn 2 O 4 spinels, determined by galvanostatic cycling, notably change with the synthesis conditions. So, the first discharge capacity, Q disch. , at C rate increases on rising the Li-content and the synthesis temperature. The sample Li 0.975 Mn 2 O 4 synthesized at 700 deg. C has a Q disch. = 123 mAh g -1 and a capacity retention of 99.77% per cycle. This LD-Li Y Mn 2 O 4 sample had the best electrochemical characteristics of the series

  8. Energetics of charged metal clusters containing vacancies

    Science.gov (United States)

    Pogosov, Valentin V.; Reva, Vitalii I.

    2018-01-01

    We study theoretically large metal clusters containing vacancies. We propose an approach, which combines the Kohn-Sham results for monovacancy in a bulk of metal and analytical expansions in small parameters cv (relative concentration of vacancies) and RN,v -1, RN ,v being cluster radii. We obtain expressions of the ionization potential and electron affinity in the form of corrections to electron work function, which require only the characteristics of 3D defect-free metal. The Kohn-Sham method is used to calculate the electron profiles, ionization potential, electron affinity, electrical capacitance; dissociation, cohesion, and monovacancy-formation energies of the small perfect clusters NaN, MgN, AlN (N ≤ 270) and the clusters containing a monovacancy (N ≥ 12) in the stabilized-jellium model. The quantum-sized dependences for monovacancy-formation energies are calculated for the Schottky scenario and the "bubble blowing" scenario, and their asymptotic behavior is also determined. It is shown that the asymptotical behaviors of size dependences for these two mechanisms differ from each other and weakly depend on the number of atoms in the cluster. The contribution of monovacancy to energetics of charged clusters and the size dependences of their characteristics and asymptotics are discussed. It is shown that the difference between the characteristics for the neutral and charged clusters is entirely determined by size dependences of ionization potential and electron affinity. Obtained analytical dependences may be useful for the analysis of the results of photoionization experiments and for the estimation of the size dependences of the vacancy concentration including the vicinity of the melting point.

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

  10. Coupled land surface-subsurface hydrogeophysical inverse modeling to estimate soil organic carbon content and explore associated hydrological and thermal dynamics in the Arctic tundra

    Science.gov (United States)

    Phuong Tran, Anh; Dafflon, Baptiste; Hubbard, Susan S.

    2017-09-01

    Quantitative characterization of soil organic carbon (OC) content is essential due to its significant impacts on surface-subsurface hydrological-thermal processes and microbial decomposition of OC, which both in turn are important for predicting carbon-climate feedbacks. While such quantification is particularly important in the vulnerable organic-rich Arctic region, it is challenging to achieve due to the general limitations of conventional core sampling and analysis methods, and to the extremely dynamic nature of hydrological-thermal processes associated with annual freeze-thaw events. In this study, we develop and test an inversion scheme that can flexibly use single or multiple datasets - including soil liquid water content, temperature and electrical resistivity tomography (ERT) data - to estimate the vertical distribution of OC content. Our approach relies on the fact that OC content strongly influences soil hydrological-thermal parameters and, therefore, indirectly controls the spatiotemporal dynamics of soil liquid water content, temperature and their correlated electrical resistivity. We employ the Community Land Model to simulate nonisothermal surface-subsurface hydrological dynamics from the bedrock to the top of canopy, with consideration of land surface processes (e.g., solar radiation balance, evapotranspiration, snow accumulation and melting) and ice-liquid water phase transitions. For inversion, we combine a deterministic and an adaptive Markov chain Monte Carlo (MCMC) optimization algorithm to estimate a posteriori distributions of desired model parameters. For hydrological-thermal-to-geophysical variable transformation, the simulated subsurface temperature, liquid water content and ice content are explicitly linked to soil electrical resistivity via petrophysical and geophysical models. We validate the developed scheme using different numerical experiments and evaluate the influence of measurement errors and benefit of joint inversion on the

  11. Coupled land surface–subsurface hydrogeophysical inverse modeling to estimate soil organic carbon content and explore associated hydrological and thermal dynamics in the Arctic tundra

    Directory of Open Access Journals (Sweden)

    A. P. Tran

    2017-09-01

    Full Text Available Quantitative characterization of soil organic carbon (OC content is essential due to its significant impacts on surface–subsurface hydrological–thermal processes and microbial decomposition of OC, which both in turn are important for predicting carbon–climate feedbacks. While such quantification is particularly important in the vulnerable organic-rich Arctic region, it is challenging to achieve due to the general limitations of conventional core sampling and analysis methods, and to the extremely dynamic nature of hydrological–thermal processes associated with annual freeze–thaw events. In this study, we develop and test an inversion scheme that can flexibly use single or multiple datasets – including soil liquid water content, temperature and electrical resistivity tomography (ERT data – to estimate the vertical distribution of OC content. Our approach relies on the fact that OC content strongly influences soil hydrological–thermal parameters and, therefore, indirectly controls the spatiotemporal dynamics of soil liquid water content, temperature and their correlated electrical resistivity. We employ the Community Land Model to simulate nonisothermal surface–subsurface hydrological dynamics from the bedrock to the top of canopy, with consideration of land surface processes (e.g., solar radiation balance, evapotranspiration, snow accumulation and melting and ice–liquid water phase transitions. For inversion, we combine a deterministic and an adaptive Markov chain Monte Carlo (MCMC optimization algorithm to estimate a posteriori distributions of desired model parameters. For hydrological–thermal-to-geophysical variable transformation, the simulated subsurface temperature, liquid water content and ice content are explicitly linked to soil electrical resistivity via petrophysical and geophysical models. We validate the developed scheme using different numerical experiments and evaluate the influence of measurement errors and

  12. Wide-Field Imaging Using Nitrogen Vacancies

    Science.gov (United States)

    Englund, Dirk Robert (Inventor); Trusheim, Matthew Edwin (Inventor)

    2017-01-01

    Nitrogen vacancies in bulk diamonds and nanodiamonds can be used to sense temperature, pressure, electromagnetic fields, and pH. Unfortunately, conventional sensing techniques use gated detection and confocal imaging, limiting the measurement sensitivity and precluding wide-field imaging. Conversely, the present sensing techniques do not require gated detection or confocal imaging and can therefore be used to image temperature, pressure, electromagnetic fields, and pH over wide fields of view. In some cases, wide-field imaging supports spatial localization of the NVs to precisions at or below the diffraction limit. Moreover, the measurement range can extend over extremely wide dynamic range at very high sensitivity.

  13. 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.

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

    International Nuclear Information System (INIS)

    Chakraborty, B.; Siegel, R.W.

    1981-11-01

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

  15. Metal-Insulator Transition Driven by Vacancy Ordering in GeSbTe Phase Change Materials.

    Science.gov (United States)

    Bragaglia, Valeria; Arciprete, Fabrizio; Zhang, Wei; Mio, Antonio Massimiliano; Zallo, Eugenio; Perumal, Karthick; Giussani, Alessandro; Cecchi, Stefano; Boschker, Jos Emiel; Riechert, Henning; Privitera, Stefania; Rimini, Emanuele; Mazzarello, Riccardo; Calarco, Raffaella

    2016-04-01

    Phase Change Materials (PCMs) are unique compounds employed in non-volatile random access memory thanks to the rapid and reversible transformation between the amorphous and crystalline state that display large differences in electrical and optical properties. In addition to the amorphous-to-crystalline transition, experimental results on polycrystalline GeSbTe alloys (GST) films evidenced a Metal-Insulator Transition (MIT) attributed to disorder in the crystalline phase. Here we report on a fundamental advance in the fabrication of GST with out-of-plane stacking of ordered vacancy layers by means of three distinct methods: Molecular Beam Epitaxy, thermal annealing and application of femtosecond laser pulses. We assess the degree of vacancy ordering and explicitly correlate it with the MIT. We further tune the ordering in a controlled fashion attaining a large range of resistivity. Employing ordered GST might allow the realization of cells with larger programming windows.

  16. Electron spin resonance of nitrogen-vacancy centers in optically trapped nanodiamonds

    Science.gov (United States)

    Horowitz, Viva R.; Alemán, Benjamín J.; Christle, David J.; Cleland, Andrew N.; Awschalom, David D.

    2012-01-01

    Using an optical tweezers apparatus, we demonstrate three-dimensional control of nanodiamonds in solution with simultaneous readout of ground-state electron-spin resonance (ESR) transitions in an ensemble of diamond nitrogen-vacancy color centers. Despite the motion and random orientation of nitrogen-vacancy centers suspended in the optical trap, we observe distinct peaks in the measured ESR spectra qualitatively similar to the same measurement in bulk. Accounting for the random dynamics, we model the ESR spectra observed in an externally applied magnetic field to enable dc magnetometry in solution. We estimate the dc magnetic field sensitivity based on variations in ESR line shapes to be approximately . This technique may provide a pathway for spin-based magnetic, electric, and thermal sensing in fluidic environments and biophysical systems inaccessible to existing scanning probe techniques. PMID:22869706

  17. Metal - Insulator Transition Driven by Vacancy Ordering in GeSbTe Phase Change Materials

    Science.gov (United States)

    Bragaglia, Valeria; Arciprete, Fabrizio; Zhang, Wei; Mio, Antonio Massimiliano; Zallo, Eugenio; Perumal, Karthick; Giussani, Alessandro; Cecchi, Stefano; Boschker, Jos Emiel; Riechert, Henning; Privitera, Stefania; Rimini, Emanuele; Mazzarello, Riccardo; Calarco, Raffaella

    2016-04-01

    Phase Change Materials (PCMs) are unique compounds employed in non-volatile random access memory thanks to the rapid and reversible transformation between the amorphous and crystalline state that display large differences in electrical and optical properties. In addition to the amorphous-to-crystalline transition, experimental results on polycrystalline GeSbTe alloys (GST) films evidenced a Metal-Insulator Transition (MIT) attributed to disorder in the crystalline phase. Here we report on a fundamental advance in the fabrication of GST with out-of-plane stacking of ordered vacancy layers by means of three distinct methods: Molecular Beam Epitaxy, thermal annealing and application of femtosecond laser pulses. We assess the degree of vacancy ordering and explicitly correlate it with the MIT. We further tune the ordering in a controlled fashion attaining a large range of resistivity. Employing ordered GST might allow the realization of cells with larger programming windows.

  18. Interaction of oxygen vacancies in yttrium germanates

    KAUST Repository

    Wang, Hao

    2012-01-01

    Forming a good Ge/dielectric interface is important to improve the electron mobility of a Ge metal oxide semiconductor field-effect transistor. A thin yttrium germanate capping layer can improve the properties of the Ge/GeO 2 system. We employ electronic structure calculations to investigate the effect of oxygen vacancies in yttrium-doped GeO 2 and the yttrium germanates Y 2Ge 2O 7 and Y 2GeO 5. The calculated densities of states indicate that dangling bonds from oxygen vacancies introduce in-gap states, but the system remains insulating. However, yttrium-doped GeO 2 becomes metallic under oxygen deficiency. Y-doped GeO 2, Y 2Ge 2O 7 and Y 2GeO 5 are calculated to be oxygen substoichiometric under low Fermi energy conditions. The use of yttrium germanates is proposed as a way to effectively passivate the Ge/dielectric interface. This journal is © 2012 the Owner Societies.

  19. Effect of Maleic Acid Content on the Thermal Stability, Swelling Behaviour and Network Structure of Gelatin -Based Hydrogels Prepared by Gamma Irradiation

    International Nuclear Information System (INIS)

    Eid, M.; Dessouki, A.M.; Abdel-Ghaffar, M.A.

    2005-01-01

    The preparation of highly swelling hydrogels containing diprotic acid and gelatin carried out by gamma-irradiation of acrylamide/maleic acid/gelatine/water mixture at ambient temperature. Poly (acrylamide/maleic acid/gelatin) p(AAm/MA/G) hydrogels were prepared in different MA and G contents at low dose rate (0.94 kGy/h), and moderate dose rate (3.84 kGy/h). The prepared hydrogels were confirmed by FT1R . The effect of copolymer composition, dose and dose rate on the swelling behaviour and the type of water diffusion in the network structure of the hydrogels was discussed. Increasing of MA content and G in the initial mixture leads to an increase in the amount of MA and G in the gel system and decrease in the gelation percent. The swelling behaviours of the hydrogel prepared at moderate dose rate increased with increasing MA mole content in the gel system. On the other hand, no systematic dependence of swelling on MA content was observed for the hydrogels obtained at low dose rate. Pore structure of the hydrogels was monitored by using scanning electron microscopy. Systematic swelling of P(AAm/MA/G) hydrogels prepared at moderate dose rates can be explained by the homogeneous pore size distribution of network. Thermogravimetric analysis (TGA) was employed to study the effect of network structure formation on the thermal behavior of the copolymer. To give a better understanding of the thermal stability of polymers, the rate of the thermal decomposition of P(AAm/MA/G) hydrogels has been evaluated

  20. Determination of basalt physical and thermal properties at varying temperatures, pressures, and moisture contents. First progress report, fiscal year 1979

    International Nuclear Information System (INIS)

    Miller, R.J.; Bishop, R.C.

    1979-01-01

    This report is a summary of the rock mechanics testing done at the Earth Mechanics Institute of the Colorado School of Mines for Rockwell Hanford Operations under Subcontract SA-917. Cores were supplied from drill hole DC-6 on the Hanford Site, characterized geologically, and tested for thermal and physical properties for designing long-term underground storage of radioactive waste materials. This report presents the approved test procedures, results, and data analysis for this test series. Results indicated thermophysical properties similar to those of previously tested basalt cores from the Hanford area, but showed no significant trends; thus, generalizations are risky at this time. However, density was found to be a good guide to thermal and physical properties--higher density basalt cores showed significant improvements in physical and thermal properties

  1. 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

  2. 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...

  3. Strain-induced oxygen vacancies in ultrathin epitaxial CaMnO3 films

    Science.gov (United States)

    Chandrasena, Ravini; Yang, Weibing; Lei, Qingyu; Delgado-Jaime, Mario; de Groot, Frank; Arenholz, Elke; Kobayashi, Keisuke; Aschauer, Ulrich; Spaldin, Nicola; Xi, Xiaoxing; Gray, Alexander

    Dynamic control of strain-induced ionic defects in transition-metal oxides is considered to be an exciting new avenue towards creating materials with novel electronic, magnetic and structural properties. Here we use atomic layer-by-layer laser molecular beam epitaxy to synthesize high-quality ultrathin single-crystalline CaMnO3 films with systematically varying coherent tensile strain. We then utilize a combination of high-resolution soft x-ray absorption spectroscopy and bulk-sensitive hard x-ray photoemission spectroscopy in conjunction with first-principles theory and core-hole multiplet calculations to establish a direct link between the coherent in-plane strain and the oxygen-vacancy content. We show that the oxygen vacancies are highly mobile, which necessitates an in-situ-grown capping layer in order to preserve the original strain-induced oxygen-vacancy content. Our findings open the door for designing and controlling new ionically active properties in strongly-correlated transition-metal oxides.

  4. Low carbon content and carbon-free refractory materials with high thermal shock resistance; Thermoschockbestaendige feuerfeste Erzeugnisse mit geringerem Kohlenstoffgehalt bzw. kohlenstofffreie Erzeugnisse

    Energy Technology Data Exchange (ETDEWEB)

    Brachhold, Nora; Aneziris, C.G.; Stein, Volker; Roungos, Vasileios; Moritz, Kirsten [TU Bergakademie Freiberg (TUBAF) (DE). Inst. fuer Keramik, Glas- und Baustofftechnik (IKGB)

    2012-07-01

    Carbon bonded refractories are essential for steelmaking due to their excellent thermal shock resistance. The research on carbon reduced and carbon-free materials is necessary to manufacture high quality stainless steels tending carbon pick-up in contact to conventional refractory materials. Further advantages are reduced emissions of CO{sub 2} and energy saving potentials due to better heat insulation properties. The challenge is to develop alternative materials with lower carbon contents but with the necessary thermal shock resistance. The Priority Programme 1418 funded by the German Research Foundation (DFG) concentrates on this problem. In this article two materials are presented. First, the carbon content could be reduced by nanoscaled additives resulting in better bonding between matrix and oxidic components. Second, an AL{sub 2}O{sub 3}-rich carbon-free material is presented showing a very good thermal shock resistance due to its designed microstructure. Finally, a steel casting simulator is introduced to test the new materials under nearly real conditions. (orig.)

  5. 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.

  6. Vacancy supersaturations produced by high-energy ion implantation

    International Nuclear Information System (INIS)

    Venezia, V.C.; Eaglesham, D.J.; Jacobson, D.C.; Gossmann, H.J.

    1998-01-01

    A new technique for detecting the vacancy clusters produced by high-energy ion implantation into silicon is proposed and tested. This technique takes advantage of the fact that metal impurities, such as Au, are gettered near one-half of the projected range (1/2 R p ) of MeV implants. The vacancy clustered region produced by a 2 MeV Si + implant into silicon has been labeled with Au diffused in from the front surface. The trapped Au was detected by Rutherford backscattering spectrometry (RBS) to profile the vacancy clusters. Cross section transmission electron microscopy (XTEM) analysis shows that the Au in the region of vacancy clusters is in the form of precipitates. By annealing MeV implanted samples prior to introduction of the Au, changes in the defect concentration within the vacancy clustered region were monitored as a function of annealing conditions

  7. Role of vacancy defects in Al doped ZnO thin films for optoelectronic devices

    Science.gov (United States)

    Rotella, H.; Mazel, Y.; Brochen, S.; Valla, A.; Pautrat, A.; Licitra, C.; Rochat, N.; Sabbione, C.; Rodriguez, G.; Nolot, E.

    2017-12-01

    We report on the electrical, optical and photoluminescence properties of industry-ready Al doped ZnO thin films grown by physical vapor deposition, and their evolution after annealing under vacuum. Doping ZnO with Al atoms increases the carrier density but also favors the formation of Zn vacancies, thereby inducing a saturation of the conductivity mechanism at high aluminum content. The electrical and optical properties of these thin layered materials are both improved by annealing process which creates oxygen vacancies that releases charge carriers thus improving the conductivity. This study underlines the effect of the formation of extrinsic and intrinsic defects in Al doped ZnO compound during the fabrication process. The quality and the optoelectronic response of the produced films are increased (up to 1.52 mΩ \\cdotcm and 3.73 eV) and consistent with the industrial device requirements.

  8. Effect of maleic acid content on the thermal stability, swelling behaviour and network structure of gelatin-based hydrogels prepared by gamma irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Eid, M. [National Center For Radiation Research and Technology, P.O. Box 29, Nasr City, Cairo 11731 (Egypt)], E-mail: mona_eid2000@yahoo.com; Abdel-Ghaffar, M.A. [National Research Center, Dokki, Cairo (Egypt); Dessouki, A.M. [National Center For Radiation Research and Technology, P.O. Box 29, Nasr City, Cairo 11731 (Egypt)

    2009-01-15

    The highly swelling Poly (acrylamide/maleic acid/gelatin) P(AAm/MA/G) hydrogels were prepared by gamma-irradiation at low dose rate (0.94 kGy/h) and moderate dose rate (3.84 kGy/h). The hydrogels were confirmed by FTIR. The effect of copolymer composition, dose and dose rate on the swelling behaviour was discussed. Increasing of MA content and G in the initial mixture leads to an increase in the amount of MA and G in the gel system and decrease in the gelation %. The swelling behaviours of the hydrogel prepared at moderate dose rate increased with increasing MA mole content in the gel system but, there is no systematic dependence of swelling on MA content was observed for the hydrogels obtained at low dose rate. Pore structure of the hydrogels was monitored by using scanning electron microscopy. Thermogravimetric analysis (TGA) and the rate of the thermal decomposition of P(AAm/MA/G) hydrogels has been evaluated to give a better understanding of the thermal stability of polymers, The X-ray data of P(AAm/MA/G) hydrogels was discussed to investigate some features namely the degree of ordering and crystallite size.

  9. Two-dimensional finite element heat transfer model of softwood. Part III, Effect of moisture content on thermal conductivity

    Science.gov (United States)

    Hongmei Gu; John F. Hunt

    2007-01-01

    The anisotropy of wood creates a complex problem for solving heat and mass transfer problems that require analyses be based on fundamental material properties of the wood structure. Most heat transfer models for softwood use average thermal properties across either the radial or tangential direction and do not differentiate the effects of cellular alignment or...

  10. Photonics and electronics for nitrogen vacancy control

    International Nuclear Information System (INIS)

    Shaun Ho

    2014-01-01

    Deterministic indistinguishable single photon sources are one of the key requirements for the realisation of Optical Quantum Computing. Recent low temperature experiments have shown the potential of the negatively charged nitrogen vacancy (NV-) centre as a source of indistinguishable photons. Furthermore its ground state spin structure with extensional decoherence time and spin dependent transitions means it can be harnessed as a spin-photon interface. However, development of these potential applications requires exquisite control of te electronic and spin states via Stark and Zeeman shifting, as well as enhanced photon collection through photonic structures. Here we present the integration of micro-fabricated solid immersion lenses with lithographically defined gold electrodes for control and spin manipulation. (author)

  11. First principle simulations on the effects of oxygen vacancy in HfO2-based RRAM

    Directory of Open Access Journals (Sweden)

    Yuehua Dai

    2015-01-01

    Full Text Available HfO2-based resistive random access memory (RRAM takes advantage of oxygen vacancy (V o defects in its principle of operation. Since the change in resistivity of the material is controlled by the level of oxygen deficiency in the material, it is significantly important to study the performance of oxygen vacancies in formation of conductive filament. Excluding effects of the applied voltage, the Vienna ab initio simulation package (VASP is used to investigate the orientation and concentration mechanism of the oxygen vacancies based on the first principle. The optimal value of crystal orientation [010] is identified by means of the calculated isosurface plots of partial charge density, formation energy, highest isosurface value, migration barrier, and energy band of oxygen vacancy in ten established orientation systems. It will effectively influence the SET voltage, forming voltage, and the ON/OFF ratio of the device. Based on the results of orientation dependence, different concentration models are established along crystal orientation [010]. The performance of proposed concentration models is evaluated and analyzed in this paper. The film is weakly conductive for the samples deposited in a mixture with less than 4.167at.% of V o contents, and the resistive switching (RS phenomenon cannot be observed in this case. The RS behavior improves with an increase in the V o contents from 4.167at.% to 6.25at.%; nonetheless, it is found difficult to switch to a stable state. However, a higher V o concentration shows a more favorable uniformity and stability for HfO2-based RRAM.

  12. A Novel SOFC/SOEC Sealing Glass with a Low SiO2 Content and a High Thermal Expansion Coefficient  

    DEFF Research Database (Denmark)

    Kiebach, Wolff-Ragnar; Agersted, Karsten; Zielke, Philipp

    2017-01-01

    phase boundaries. To reduce the amount of Si emission, a low Si containing sealing glass (chemical composition: 48 mol% CaO, 19 mol% ZnO, 21 mol% B2O3 and 12 mol% SiO2) was developed at DTU. In this presentation, the results from thermal characterization, like thermal expansion coefficient, glass......Solid oxide cells require seals that can function in harsh, elevated temperature environments. In the case of solid oxide electrolysis (SOEC), also a low Si content is desired, since Si impurities from the glass sealing can be transported to the active fuel electrode and poison the Ni-YSZ triple...... transition temperature, crystallization temperature, etc., of the glass will be presented. Additionally, the crystallization behavior of the glass was analyzed by in-situ X-ray diffraction, recording temperature resolved XRD spectra from 30 °C up to 900 °C. Furthermore, the long-term stability...

  13. Evaluation of the carbon content of aerosols from the burn- ing of biomass in the Brazilian Amazon using thermal, op- tical and thermal-optical analysis methods

    Energy Technology Data Exchange (ETDEWEB)

    Soto-Garcia, Lydia L.; Andreae, Meinrat O.; Andreae, Tracey W.; taxo, Paulo Ar-; Maenhaut, Willy; Kirchstetter, Thomas; Novakov, T.; Chow, Judith C.; Mayol-Bracero, Olga L.

    2011-06-03

    Aerosol samples were collected at a pasture site in the Amazon Basin as part of the project LBA-SMOCC-2002 (Large-Scale Biosphere-Atmosphere Experiment in Amazonia - Smoke Aerosols, Clouds, Rainfall and Climate: Aerosols from Biomass Burning Perturb Global and Regional Climate). Sampling was conducted during the late dry season, when the aerosol composition was dominated by biomass burning emissions, especially in the submicron fraction. A 13-stage Dekati low-pressure impactor (DLPI) was used to collect particles with nominal aerodynamic diameters (D{sub p}) ranging from 0.03 to 0.10 m. Gravimetric analyses of the DLPI substrates and filters were performed to obtain aerosol mass concentrations. The concentrations of total, apparent elemental, and organic carbon (TC, EC{sub a}, and OC) were determined using thermal and thermal-optical analysis (TOA) methods. A light transmission method (LTM) was used to determine the concentration of equivalent black carbon (BC{sub e}) or the absorbing fraction at 880 nm for the size-resolved samples. During the dry period, due to the pervasive presence of fires in the region upwind of the sampling site, concentrations of fine aerosols (D{sub p} < 2.5 {mu}m: average 59.8 {mu}g m{sup -3}) were higher than coarse aerosols (D{sub p} > 2.5 {mu}m: 4.1 {mu}g m{sup -3}). Carbonaceous matter, estimated as the sum of the particulate organic matter (i.e., OC x 1.8) plus BC{sub e}, comprised more than 90% to the total aerosol mass. Concentrations of EC{sub a} (estimated by thermal analysis with a correction for charring) and BCe (estimated by LTM) averaged 5.2 {+-} 1.3 and 3.1 {+-} 0.8 {mu}g m{sup -3}, respectively. The determination of EC was improved by extracting water-soluble organic material from the samples, which reduced the average light absorption {angstrom} exponent of particles in the size range of 0.1 to 1.0 {mu}m from > 2.0 to approximately 1.2. The size-resolved BC{sub e} measured by the LTM showed a clear maximum between 0.4 and

  14. Can slow-diffusing solute atoms reduce vacancy diffusion in advanced high-temperature alloys?

    International Nuclear Information System (INIS)

    Goswami, Kamal Nayan; Mottura, Alessandro

    2014-01-01

    The high-temperature mechanical properties of precipitate-strengthened advanced alloys can be heavily influenced by adjusting chemical composition. The widely-accepted argument within the community is that, under certain temperature and loading conditions, plasticity occurs only in the matrix, and dislocations have to rely on thermally-activated climb mechanisms to overcome the barriers to glide posed by the hard precipitates. This is the case for γ′-strengthened Ni-based superalloys. The presence of dilute amounts of slow-diffusing solute atoms, such as Re and W, in the softer matrix phase is thought to reduce plasticity by retarding the climb of dislocations at the interface with the hard precipitate phase. One hypothesis is that the presence of these solutes must hinder the flow of vacancies, which are essential to the climb process. In this work, density functional theory calculations are used to inform two analytical models to describe the effect of solute atoms on the diffusion of vacancies. Results suggest that slow-diffusing solute atoms are not effective at reducing the diffusion of vacancies in these systems

  15. Neutron thermalization in quality control of asphalts content in mixtures for paving. Adaptation of nuclear densimeters for this purpose

    International Nuclear Information System (INIS)

    Bravo R, T.; Montanez M, P.O.

    1995-01-01

    This paper shows how the neutron source of the nuclear densimeters, used for measure the humidity, can be used for measuring and making the quality control of the asphalt percentage in mixtures used for street paving. The measures are based in the neutronic thermalization processes, because the hydrogen is the main part of chemical composition of the asphalts. A calibration method for the equipment is presented. (author). 6 refs, 3 figs, 3 tabs

  16. Preparation of Ti/IrO2 Anode with Low Iridium Content by Thermal Decomposition Process: Electrochemical removal of organic pollutants in water

    Science.gov (United States)

    Yaqub, Asim; Isa, Mohamed Hasnain; Ajab, Huma; Kutty, S. R. M.; Ezechi, Ezerie H.; Farooq, Robina

    2018-04-01

    In this study IrO2 (Iridium oxide) was coated onto a titanium plate anode from a dilute (50 mg/10 ml) IrCl3×H2O salt solution. Coating was done at high temperature (550∘C) using thermal decomposition. Surface morphology and characteristics of coated surface of Ti/IrO2 anode were examined by FESEM and XRD. The coated anode was applied for electrochemical removal of organic pollutants from synthetic water samples in 100 mL compartment of batch electrochemical cell. About 50% COD removal was obtained at anode prepared with low Ir content solution while 72% COD removal was obtained with anode prepared at high Ir content. Maximum COD removal was obtained at 10 mA/cm2 current density.

  17. Thermal Conductivity of Aluminosilicate- and Aluminum Oxide-Filled Thermosets for Injection Molding: Effect of Filler Content, Filler Size and Filler Geometry

    Directory of Open Access Journals (Sweden)

    Yang Zhao

    2018-04-01

    Full Text Available In this study, epoxy molding compounds (EMCs with aluminosilicate (AlS and aluminum oxide (AlO were fabricated as fillers by a twin-screw-extruder (TSE and shaped to plate samples using injection molding. AlS and AlO, electrical insulating mineral materials, were used as fillers to improve the thermal conductivity (λc of composites. Composites with different filler particle sizes, filler contents and filler geometry were fabricated and the influence of these variables on the λc was studied. The λc of composites was measured with the hot-disk method. The distribution of fillers in composites was observed using scanning electron microscopy (SEM. Using the Lewis-Nielsen equation, experimental values of λc were compared with those predicted. The predicted results fit the experimental values well. The result showed that λc increases significantly when the filler content of composites is approximately over 50 vol %.

  18. Reduction of antiproliferative capacities, cell-based antioxidant capacities and phytochemical contents of common beans and soybeans upon thermal processing.

    Science.gov (United States)

    Xu, Baojun; Chang, Sam K C

    2011-12-01

    The effects of boiling and steaming processes on the antiproliferative and cellular antioxidant properties, as well as phytochemicals, of two types of common beans (pinto and black beans) and two types of soybeans (yellow and black) were investigated. All thermal-processing methods caused significant (pbean types (except for TPC values in pressure-steamed yellow soybeans) as compared to those of the raw beans. All types of uncooked raw beans exhibited cellular antioxidant activities (CAA) in dose-dependent manners. Black soybeans exhibited the greatest CAA, followed by black beans, pinto beans and yellow soybeans. The CAA of cooked beans were generally diminished or eliminated by thermal processing. The hydrophilic extracts from raw pinto beans, black beans and black soybeans exhibited antiproliferation capacities against human gastric (AGS) and colorectal (SW480) cancer cells in dose-dependent manners. The raw yellow soybeans exhibited dose-dependent antiproliferation activities against the SW480 cells. Most of the cooked beans lost their antiproliferation capacities as observed in the raw beans. These results indicate that different processing methods may have various effects on phytochemical profiles and bioactivities. Overall, thermal processing caused a significant reduction of the health-promotion effects of beans. Copyright © 2011 Elsevier Ltd. All rights reserved.

  19. 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.

  20. A comparison of the free vacancy production in α brass by fission reactor neutrons and 14.8-MeV neutrons

    International Nuclear Information System (INIS)

    Damask, A.C.; Van Konynenburg, R.; Borg, R.J.; Dienes, G.J.

    1976-01-01

    Enhancement of substitutional diffusion is observed in α brass (30 wt% Zn) by following the decrease in electrical resistivity with neutron irradiation of a thermally equilibrated alloy; the decrease arises from the increase in short-range order. It was determined by previous research that this diffusion enhancement is largely caused by the annealling of radiation-produced vacancies in excess of the thermal equilibrium concentration. Therefore, the results reported here are based upon a well-established technique. The rate of resistivity change per neutron of different energies will give the relative number of free vacancies produced per neutron. This experiment compares the effect of 14.8 MeV neutrons with neutrons from a fission reactor. The results indicate that 14.8 MeV neutrons produce 10 +- 2 times as many free vacancies as reactor neutrons when the latter are expressed in terms of those neutrons with energies greater than 0.1 MeV. (author)

  1. Determination of basalt physical and thermal properties at varying temperatures, pressures, and moisture contents. Third progress report, fiscal year 1979

    International Nuclear Information System (INIS)

    Miller, R.J.

    1979-01-01

    The rock mechanics testing performed at the Earth Mechanics Institute of the Colorado School of Mines for Rockwell Hanford Operations under subcontract SA-917 is summarized. Cores were supplied from drill hole DC-4 on the Hanford Site, characterized geologically, and tested for thermal and physical properties for designing long-term underground storage of radioactive waste materials. The approved test procedures, results, and data analysis for this test series are presented. Uniaxial and triaxial results indicate strengths similar to drill hole DC-6, but significantly higher than drill hole DC-8. Trends with density, depth, confining pressure, and temperature, however, were similar for the three drill hole locations tested

  2. 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

  3. Numerical Analysis of the Influence of Thermal Mass, Phase Change Materials and Furniture / Indoor Content on Building Energy Flexibility

    DEFF Research Database (Denmark)

    Johra, Hicham; Heiselberg, Per Kvols; Dreau, Jerome Le

    2017-01-01

    Many numerical models for building energy simulation assume empty rooms and do not account for the indoor content of occupied buildings. Furnishing elements and indoor items have complicated shapes and are made of various materials. Therefore, most of the people prefer to ignore them. However, th......, it is shown that the integration of phase change materials in wallboards or furniture elements can appreciably improve the energy flexibility of buildings.......Many numerical models for building energy simulation assume empty rooms and do not account for the indoor content of occupied buildings. Furnishing elements and indoor items have complicated shapes and are made of various materials. Therefore, most of the people prefer to ignore them. However...

  4. Indium vacancy induced d0 ferromagnetism in Li-doped In2O3 nanoparticles

    Science.gov (United States)

    Cao, Haiming; Xing, Pengfei; Zhou, Wei; Yao, Dongsheng; Wu, Ping

    2018-04-01

    Li-doped In2O3 nanoparticles with room temperature d0 ferromagnetism were prepared by a sol-gel method. X-ray diffraction, X-ray photoelectron spectroscopy and photoluminescence were carried out to investigate the effects of Li incorporation on the lattice defects. As the content of Li increases, non-monotonic changes in shifts of XRD peak (2 2 2) and the intensity ratios of indium vacancies related photoluminescence peak (PII) with respect to oxygen vacancies related peak (PI) are observed. Results show that at low doping level (≤2 at.%) Li prefers to occupy In sites, while with further doping the interstitial sites are more favorable for Li. Combined with the consistent non-monotonic change in saturation magnetization, we think that indium vacancies resulting from Li-doping play an important role in inducing d0 ferromagnetism in our Li-doped In2O3 nanoparticles, and the FM coupling is mainly mediated by the LiIn-ONN-VIn-ONN-LiIn chains.

  5. Numerical Analysis of the Influence of Thermal Mass, Phase Change Materials and Furniture / Indoor Content on Building Energy Flexibility

    DEFF Research Database (Denmark)

    Johra, Hicham; Heiselberg, Per Kvols; Dreau, Jerome Le

    2017-01-01

    Many numerical models for building energy simulation assume empty rooms and do not account for the indoor content of occupied buildings. Furnishing elements and indoor items have complicated shapes and are made of various materials. Therefore, most of the people prefer to ignore them. However, th......, it is shown that the integration of phase change materials in wallboards or furniture elements can appreciably improve the energy flexibility of buildings....

  6. Thermal transport characterization of hexagonal boron nitride nanoribbons using molecular dynamics simulation

    Directory of Open Access Journals (Sweden)

    Asir Intisar Khan

    2017-10-01

    Full Text Available Due to similar atomic bonding and electronic structure to graphene, hexagonal boron nitride (h-BN has broad application prospects such as the design of next generation energy efficient nano-electronic devices. Practical design and efficient performance of these devices based on h-BN nanostructures would require proper thermal characterization of h-BN nanostructures. Hence, in this study we have performed equilibrium molecular dynamics (EMD simulation using an optimized Tersoff-type interatomic potential to model the thermal transport of nanometer sized zigzag hexagonal boron nitride nanoribbons (h-BNNRs. We have investigated the thermal conductivity of h-BNNRs as a function of temperature, length and width. Thermal conductivity of h-BNNRs shows strong temperature dependence. With increasing width, thermal conductivity increases while an opposite pattern is observed with the increase in length. Our study on h-BNNRs shows considerably lower thermal conductivity compared to GNRs. To elucidate these aspects, we have calculated phonon density of states for both h-BNNRs and GNRs. Moreover, using EMD we have explored the impact of different vacancies, namely, point vacancy, edge vacancy and bi-vacancy on the thermal conductivity of h-BNNRs. With varying percentages of vacancies, significant reduction in thermal conductivity is observed and it is found that, edge and point vacancies are comparatively more destructive than bi-vacancies. Such study would contribute further into the growing interest for accurate thermal transport characterization of low dimensional nanostructures.

  7. High temperature oxidation of metals: vacancy injection and consequences on the mechanical properties

    International Nuclear Information System (INIS)

    Perusin, S.

    2004-11-01

    The aim of this work is to account for the effects of the high temperature oxidation of metals on their microstructure and their mechanical properties. 'Model' materials like pure nickel, pure iron and the Ni-20Cr alloy are studied. Nickel foils have been oxidised at 1000 C on one side only in laboratory air, the other side being protected from oxidation by a reducing atmosphere. After the oxidation treatment, the unoxidized face was carefully examined by using an Atomic Force Microscope (AFM). Grain boundaries grooves were characterised and their depth were compared to the ones obtained on the same sample heat treated in the reducing atmosphere during the same time. They are found to be much deeper in the case of the single side oxidised samples. It is shown that this additional grooving is directly linked to the growth of the oxide scale on the opposite side and that it can be explained by the diffusion of the vacancies produced at the oxide scale - metal interface, across the entire sample through grain boundaries. Moreover, the comparison between single side oxidised samples and samples oxidised on both sides points out that voids in grain boundaries are only observed in this latter case proving the vacancies condensation in the metal when the two faces are oxidised. The role of the carbon content and the sample's geometry on this phenomenon is examined in detail. The diffusion of vacancies is coupled with the transport of oxygen so that a mechanism of oxygen transport by vacancies is suggested. The tensile tests realised at room temperature on nickel foils (bamboo microstructure) show that the oxide scale can constitute a barrier to the emergence of dislocations at the metal surface. Finally, the Ni-20Cr alloy is tested in tensile and creep tests between 25 and 825 C in oxidising or reducing atmospheres. (author)

  8. Strong thermal acclimation of photosynthesis in tropical and temperate wet-forest tree species: the importance of altered Rubisco content.

    Science.gov (United States)

    Scafaro, Andrew P; Xiang, Shuang; Long, Benedict M; Bahar, Nur H A; Weerasinghe, Lasantha K; Creek, Danielle; Evans, John R; Reich, Peter B; Atkin, Owen K

    2017-07-01

    Understanding of the extent of acclimation of light-saturated net photosynthesis (A n ) to temperature (T), and associated underlying mechanisms, remains limited. This is a key knowledge gap given the importance of thermal acclimation for plant functioning, both under current and future higher temperatures, limiting the accuracy and realism of Earth system model (ESM) predictions. Given this, we analysed and modelled T-dependent changes in photosynthetic capacity in 10 wet-forest tree species: six from temperate forests and four from tropical forests. Temperate and tropical species were each acclimated to three daytime growth temperatures (T growth ): temperate - 15, 20 and 25 °C; tropical - 25, 30 and 35 °C. CO 2 response curves of A n were used to model maximal rates of RuBP (ribulose-1,5-bisphosphate) carboxylation (V cmax ) and electron transport (J max ) at each treatment's respective T growth and at a common measurement T (25 °C). SDS-PAGE gels were used to determine abundance of the CO 2 -fixing enzyme, Rubisco. Leaf chlorophyll, nitrogen (N) and mass per unit leaf area (LMA) were also determined. For all species and T growth , A n at current atmospheric CO 2 partial pressure was Rubisco-limited. Across all species, LMA decreased with increasing T growth . Similarly, area-based rates of V cmax at a measurement T of 25 °C (V cmax 25 ) linearly declined with increasing T growth , linked to a concomitant decline in total leaf protein per unit leaf area and Rubisco as a percentage of leaf N. The decline in Rubisco constrained V cmax and A n for leaves developed at higher T growth and resulted in poor predictions of photosynthesis by currently widely used models that do not account for T growth -mediated changes in Rubisco abundance that underpin the thermal acclimation response of photosynthesis in wet-forest tree species. A new model is proposed that accounts for the effect of T growth -mediated declines in V cmax 25 on A n , complementing current

  9. Controlling vacancies in chalcogenides as energy harvesting materials

    NARCIS (Netherlands)

    Li, Guowei

    2016-01-01

    Recent years witnessed fruitful results on tailoring properties and application performance, especially in the field of clean energy storage and harvesting materials. Defects, especially elemental vacancies, exist universally and are inevitable in materials. Due to the difficulties to precisely map

  10. 78 FR 42945 - Health Information Technology Policy Committee Vacancy

    Science.gov (United States)

    2013-07-18

    ... GOVERNMENT ACCOUNTABILITY OFFICE Health Information Technology Policy Committee Vacancy AGENCY... American Recovery and Reinvestment Act of 2009 (ARRA) established the Health Information Technology Policy... its 20 members. ARRA requires that one member have expertise in health information privacy and...

  11. 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

  12. 5 CFR 330.707 - Reporting vacancies to OPM.

    Science.gov (United States)

    2010-01-01

    ... RECRUITMENT, SELECTION, AND PLACEMENT (GENERAL) Interagency Career Transition Assistance Plan for Displaced Employees § 330.707 Reporting vacancies to OPM. (a) Agencies are required to report all competitive service...

  13. 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.).

  14. Determination of basalt physical and thermal properties at varying temperatures, pressures, and moisture contents. Second progress report, fiscal year 1979

    International Nuclear Information System (INIS)

    Miller, R.J.

    1979-01-01

    The rock mechanics testing performed at the Earth Mechanics Institute of the Colorado School of Mines for Rockwell Hanford Operations under Subcontract SA-917 is summarized. Cores were supplied from drill hole DC-8 on the Hanford Site, characterized geologically, and tested for thermal and physical properties for designing long-term underground storage of radioactive waste materials. This report presents the approved test procedures, results, and data analysis for this test series. Results indicate significantly lower strengths for drill hole DC-8 than determined for drill hole DC-6 or for the drill holes reported on in our fiscal year 1978 (FY 78) tests. Trends, however, were found to be similar between drill holes DC-6 and DC-8, and it is hoped more definitive conclusions can be found following completion of the final series of tests

  15. The relationship of dislocation and vacancy cluster with yield strength in magnetic annealed UFG 1050 aluminum alloy

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Yiheng [Key Lab of Electromagnetic Processing of Materials, Ministry of Education, Northeastern University, Shenyang 110819 (China); He, Lizi, E-mail: helizi@epm.neu.edu.cn [Key Lab of Electromagnetic Processing of Materials, Ministry of Education, Northeastern University, Shenyang 110819 (China); School of Materials Science and Engineering, Northeastern University, Shenyang 110819 (China); Cao, Xingzhong; Zhang, Peng; Wang, Baoyi [Key Laboratory of Nuclear Radiation and Nuclear Energy Technology, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 (China); Zhou, Yizhou [Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 (China); Wang, Ping; Cui, Jianzhong [Key Lab of Electromagnetic Processing of Materials, Ministry of Education, Northeastern University, Shenyang 110819 (China); School of Materials Science and Engineering, Northeastern University, Shenyang 110819 (China)

    2017-01-02

    The evolutions of tensile properties and microstructures of ultrafine grained (UFG) 1050 aluminum alloy after annealing at 90–210 °C for 4 h without and with 12 T high magnetic field were investigated by tensile test, electron back scattering diffraction pattern (EBSD), transmission electron microscopy (TEM) and positron annihilation lifetime spectroscopy (PALS). When annealing temperature increases from 90 °C to 150 °C, the yield strength (YS) of UFG 1050 aluminum alloy increases, it is because that the increase in the density of vacancy clusters due to the activated monovacancies and the high angle boundaries (HABs) having more stable structures, both of them can act as effective barriers to dislocation motion during tensile deformation. When annealing at 210 °C, the YS of UFG 1050 aluminum alloy deceases, it is because that the decrease in the vacancy clusters density due to the thermally activated the vacancy clusters annihilating at sinks and the dislocation density decreases. The YS of magnetic annealed samples are lower at 90 °C and 150 °C due to the lower density of dislocations and vacancy clusters. The difference of YS between samples annealed without and with magnetic field disappears at 210 °C due to the sharply reduced strain hardening stage.

  16. Vacancies and negative ions in GaAs

    International Nuclear Information System (INIS)

    Corbel, C.

    1991-01-01

    We use positron lifetime studies performed in GaAs materials to show the defect properties which can be investigated by implanting positive positrons in semiconductors. The studies concern native and electron irradiation induced defects. These studies show that vacancy charge state and vacancy ionization levels can be determined from positron annihilation. They show also that positrons are trapped by negative ions and give information on their concentration

  17. 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

  18. 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.

  19. 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.

  20. Vacancy defect and defect cluster energetics in ion-implanted ZnO

    Science.gov (United States)

    Dong, Yufeng; Tuomisto, F.; Svensson, B. G.; Kuznetsov, A. Yu.; Brillson, Leonard J.

    2010-02-01

    We have used depth-resolved cathodoluminescence, positron annihilation, and surface photovoltage spectroscopies to determine the energy levels of Zn vacancies and vacancy clusters in bulk ZnO crystals. Doppler broadening-measured transformation of Zn vacancies to vacancy clusters with annealing shifts defect energies significantly lower in the ZnO band gap. Zn and corresponding O vacancy-related depth distributions provide a consistent explanation of depth-dependent resistivity and carrier-concentration changes induced by ion implantation.

  1. Positron annihilation in thermally quenched YBa2Cu3O7-x

    International Nuclear Information System (INIS)

    Hong Zhang; Xiao-Gang Wang; Yao-Xian Fu

    1988-01-01

    Trapping effects related directly with the oxygen vacancy in YBa 2 Cu 3 O 7-x are studied by the aid of positron lifetime and positron annihilation Doppler energy spectra of a thermally quenched sample. Results indicate that the trapping center is linearly related with the oxygen vacancy. Vacancies are ordered in the orthorhombic phase and disordered in the tetragonal phase on the Cu-O plane

  2. A Novel SOFC/SOEC Sealing Glass with a Low SiO2 Content and a High Thermal Expansion Coefficient

    DEFF Research Database (Denmark)

    Kiebach, Wolff-Ragnar; Agersted, Karsten; Zielke, Philipp

    2017-01-01

    the amount of Si emission, a low Si containing sealing glass (chemical composition: 50 mol% CaO, 20 mol% ZnO, 20 mol% B2O3 and 10 mol% SiO2) was developed at DTU. In this work, the results from thermal characterization, the crystallization behavior of the glass and the long-term stability and adhesion......Solid oxide cells require seals that can function in harsh, elevated temperature environments. In addition, a low Si content can be advantageous, since Si impurities from the glass sealant can be transported to the active fuel electrode and poison the Ni-YSZ triple phase boundaries. To reduce...... behavior of the glass were studied under SOFC and SOEC relevant conditions. The glass-ceramic sealant performed well over 400 h, and no cell degradation or leakage related to the seal was found, indicating that the developed glass system is applicable for the use in SOFC/SOEC stacks....

  3. Sr doped BiMO{sub 3} (M = Mn, Fe, Y) perovskites: Structure correlated thermal and electrical properties

    Energy Technology Data Exchange (ETDEWEB)

    Thakur, Samita, E-mail: samitasthakur@gmail.com [School of Physics and Materials Science, Thapar University, Patiala 147004 (India); School of Basic Sciences, Arni University, Kathgarh (India); Singh, K.; Pandey, O.P. [School of Physics and Materials Science, Thapar University, Patiala 147004 (India)

    2017-02-01

    Sr{sup 2+} substituted BiMnO{sub 3−δ} (BSM), BiFeO{sub 3−δ} (BSF) and BiYO{sub 3−δ} (BSY) perovskites structured samples have been investigated for their structural, thermal and electrical properties. These samples are characterized by X-ray diffraction, X-ray photoelectron spectroscopy (XPS), iodometric titration, Raman spectroscopy, thermogravimetric analysis (TGA) and conductivity. Rietveld refinement confirms that BSY sample has cubic (Fm-3m) symmetry with limited solid solubility of Sr{sup 2+} as compared to tetragonal symmetry (p4mm) of BSM and BSF samples. X-ray photoelectron spectroscopy study confirms the presence of Mn{sup 4+} and Fe{sup 4+} content in BSM and BSF samples. The amount of Mn{sup 3+}, Fe{sup 4+} and oxygen vacancies in these systems are calculated by iodometric titration. The highest oxygen vacancies are found in BSF sample. The BSM system exhibit the highest conductivity followed by BSF and BSY samples due to the presence of Mn{sup 4+} content and moderate oxygen vacancies in this particular sample. - Highlights: • (BiSr)MO{sub 3} (M = Mn, Fe, Y) was synthesized by solid state reaction method. • The B-site cation highly affect the generation of defects in perovskites. • The structural and electrical properties strongly depend upon the B-site cation.

  4. Analysis of the relation between the cellulose, hemicellulose and lignin content and the thermal behavior of residual biomass from olive trees.

    Science.gov (United States)

    Garcia-Maraver, A; Salvachúa, D; Martínez, M J; Diaz, L F; Zamorano, M

    2013-11-01

    The heterogeneity of biomass makes it difficult if not impossible to make sweeping generalizations concerning thermochemical treatment systems and the optimal equipment to be used in them. Chemical differences in the structural components of the biomass (cellulose, hemicellulose, and lignin) have a direct impact on its chemical reactivity. The aim of this research was to study the influence of the organic components of the raw material from olive trees (leaves, pruning residues, and wood) in the combustion behavior of this biomass, as well as to find the component responsible for the higher ash content of olive leaves. Accordingly, the study used a thermogravimetric analyzer to monitor the different states and complex transitions that occurred in the biomass as the temperature varied. The decomposition rates of the different samples were analyzed in order to establish a link between each combustion phase and the composition of the raw materials. Two methods were used to determine the hemicellulose and cellulose contents of biomass from olive trees. Significant differences among the results obtained by the different methods were observed, as well as important variations regarding the chemical composition and consequently the thermal behavior of the raw materials tested. Copyright © 2013 Elsevier Ltd. All rights reserved.

  5. 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.

  6. 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. 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.

  8. The role of Ar plasma treatment in generating oxygen vacancies in indium tin oxide thin films prepared by the sol-gel process

    Energy Technology Data Exchange (ETDEWEB)

    Hwang, Deuk-Kyu [Department of Materials Science and Engineering, Yonsei University, 50 Yonsei-ro, Seoul, 03722 (Korea, Republic of); Misra, Mirnmoy; Lee, Ye-Eun [Department of BioNano Technology, Gachon University, 1342 Seong-nam dae-ro, Seong-nam si, Gyeonggi-do, 13120 (Korea, Republic of); Baek, Sung-Doo [Department of Materials Science and Engineering, Yonsei University, 50 Yonsei-ro, Seoul, 03722 (Korea, Republic of); Myoung, Jae-Min, E-mail: jmmyoung@yonsei.ac.kr [Department of Materials Science and Engineering, Yonsei University, 50 Yonsei-ro, Seoul, 03722 (Korea, Republic of); Lee, Tae Il, E-mail: t2.lee77@gachon.ac.kr [Department of BioNano Technology, Gachon University, 1342 Seong-nam dae-ro, Seong-nam si, Gyeonggi-do, 13120 (Korea, Republic of)

    2017-05-31

    Highlights: • Indium tin oxide thin film with about 41 nm thickness was obtained by the sol-gel process. • Thin film exhibited low resistivity. • Sheet resistance of thin film decreases with Ar plasma treatment time. • Ar plasma treatment on thin film does not alter the crystal structure and optical properties of the ITO thin-film. • There is no significant change in oxygen vacancies after 20 min of plasma treatment. - Abstract: Argon (Ar) plasma treatment was carried out to reduce the sheet resistance of indium tin oxide (ITO) thin films. The Ar plasma treatment did not cause any significant changes to the crystal structure, surface morphology, or optical properties of the ITO thin films. However, an X-ray photoelectron spectroscopy study confirmed that the concentration of oxygen vacancies in the film dramatically increased with the plasma treatment time. Thus, we concluded that the decrease in the sheet resistance was caused by the increase in the oxygen vacancy concentration in the film. Furthermore, to verify how the concentration of oxygen vacancies in the film increased with the Ar plasma treatment time, cumulative and continuous plasma treatments were conducted. The oxygen vacancies were found to be created by surface heating via the outward thermal diffusion of oxygen atoms from inside the film.

  9. 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.

  10. 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)

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. 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).

  16. 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.

  17. Electrical compensation by Ga vacancies in Ga2O3

    OpenAIRE

    Korhonen, Esa; Tuomisto, F.; Gogova, D.; Wagner, G.; Baldini, M.; Galazka, Z.; Schewski, R.; Albrecht, M.

    2015-01-01

    The authors have applied positron annihilation spectroscopy to study the vacancy defects in undoped and Si-doped Ga2O3 thin films. The results show that Ga vacancies are formed efficiently during metal-organic vapor phase epitaxy growth of Ga2O3 thin films. Their concentrations are high enough to fully account for the electrical compensation of Si doping. This is in clear contrast to another n-type transparent semiconducting oxide In2O3, where recent results show that n-type conductivity is n...

  18. Effect of Mn content on structural, optical, opto-thermal and electrical properties of ZnO:Mn sprayed thin films compounds

    International Nuclear Information System (INIS)

    Mimouni, R.; Kamoun, O.; Yumak, A.; Mhamdi, A.; Boubaker, K.; Petkova, P.; Amlouk, M.

    2015-01-01

    Highlights: • Proposing an original explanation to the difference between manganese-doped zinc oxide and undoped behavior. • Presenting an original effective electrical and fluorescence-related calculation scheme. • Outlining original AC–DC investigation protocol. - Abstract: Manganese-doped zinc oxide thin films (ZnO:Mn) at different percentages (0–3%) were deposited on glass substrates using a chemical spray technique. The effects of manganese element content on structural, optical, opto-thermal and electrical conductivity of ZnO:Mn thin films were investigated by means of X-ray diffraction, optical measurement, Photoluminescence spectroscopy and impedance spectroscopy. XRD analysis revealed that all films consist of single phase ZnO and were well crystallized in würtzite phase with the crystallites preferentially oriented towards (0 0 2) direction parallel to c-axis. Doping manganese resulted in a slight decrease in the optical band gap energy of the films and a noticeably change in optical constants. The UV peak positions for ZnO:Mn samples slightly red shift to the longer wavelength in comparison with the pure ZnO which can be attributed to the change in the acceptor level induced by the substitutional Mn 2+ and the band-gap narrowing of ZnO with the Mn dopant. We have performed original AC and DC conductivity studies inspired from Jonscher and small polaron models. These studies helped establishing significant correlation between temperature and activation energy and Mn content. From the spectroscopy impedance analysis we investigated the frequency relaxation phenomenon and the circuit equivalent circuit of such thin films. Finally, all results have been discussed, as an objective of the actual work, in terms of the manganese doping concentration

  19. A vacancy-modulated self-selective resistive switching memory with pronounced nonlinear behavior

    Science.gov (United States)

    Ma, Haili; Feng, Jie; Gao, Tian; Zhu, Xi

    2017-12-01

    In this study, we report a self-selective (nonlinear) resistive switching memory cell, with high on-state half-bias nonlinearity of 650, sub-μA operating current, and high On/Off ratios above 100×. Regarding the cell structure, a thermal oxidized HfO x layer in combination with a sputtered Ta2O5 layer was configured as an active stack, with Pt and Hf as top and bottom electrodes, respectively. The Ta2O5 acts as a selective layer as well as a series resistor, which could make the resistive switching happened in HfO x layer. Through the analysis of the physicochemical properties and electrical conduction mechanisms at each state, a vacancy-modulated resistance switching model was proposed to explain the switching behavior. The conductivity of HfO x layer was changed by polarity-dependent drift of the oxygen vacancy ( V o), resulting in an electron hopping distance change during switching. With the help of Ta2O5 selective layer, high nonlinearity observed in low resistance state. The proposed material stack shows a promising prospect to act as a self-selective cell for 3D vertical RRAM application.

  20. Thermal cycling behaviour and thermal stability of uranium-molybdenum alloys of low molybdenum content; Comportement au cyclage thermique et stabilite thermique des alliaces uranium-molybdene de faibles teneurs en molybdene

    Energy Technology Data Exchange (ETDEWEB)

    Decours, J; Fabrique, B; Peault, O [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1963-07-01

    We have studied the behaviour during thermal cycling of as-cast U-Mo alloys whose molybdenum content varies from 0.5 to 3 per cent; results are given concerning grain stability during extended heat treatments and the effect of treatments combining protracted heating with thermal cycling. The thermal cycling treatments were carried out at 550, 575, 600 and 625 deg C for 1000 cycles; the protracted heating experiments were done at 550, 575, 600 and 625 deg C for 2000 hours (4000 hrs at 625 deg C). The 0.5 per cent alloy resists much better to the thermal cycling than does the non-alloyed uranium. This resistance is, however, much lower than that of alloys containing over l per cent, even at 550 deg C it improves after a heat treatment for grain-refining. Alloys of over 1.1 per cent have a very good resistance to a cycling treatment even at 625 deg C, and this behaviour improves with increasing concentrations up to 3 per cent. An increase in the temperature up to the {gamma}-phase has few disadvantages provided that it is followed by rapid cooling (50 to 100 deg C/min). The {alpha} grain is fine, the {gamma}-phase is of the modular form, and the behaviour during a thermal cycling treatment is satisfactory. If this cooling is slow (15 deg /hr) the {alpha}-grain is coarse and cycling treatment behaviour is identical to that of the 0.5 per cent alloy. The protracted heat treatments showed that the {alpha}-grain exhibits satisfactory stability after 2000 hours at 575, 600 and 625 deg C, and after 4000 hours at 625 deg C. A heat cycling treatment carried out after these tests affects only very little the behaviour of these alloys during cycling. (authors) [French] Nous avons etudie le comportement au cyclage thermique des alliages U-Mo, brut de coulee, dont la teneur varie de 0,5 a 3 pour cent de molybdene, les resultats de stabilite du grain au cours de traitements thermiques de longue duree, ainsi que ceux des traitements combines de longue duree et de cyclage. Les

  1. 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...

  2. Nanocomposites of recycled polycarbonate and nano-zinc oxide (rPC/nZnO): effect of gamma radiation and nano oxide content on the thermal properties

    International Nuclear Information System (INIS)

    Carvalho, A.L.F.; Mendes, L.C.; Cestari, S.P.

    2014-01-01

    In order to promote the barrier action to the ultraviolet radiation and increase of mechanical characteristics, nanocomposites of recycled polycarbonate (rPC) and nano-zinc oxide (nZnO) containing 1, 2 and 3 % (wt/wt) of nano oxide were prepared. Since for obtaining nanocomposites and irradiating polymers are promising tools and attractive for improving the material performance, the effects of nano-zinc oxide and gamma radiation, at doses ranged from 10 to 50 kGy, were evaluated in terms of thermal characteristics of the rPC. The rPC/nZnO nanocomposites were characterized by thermogravimetric analysis (TGA) and differential explanatory calorimetry (DSC). There was a progressive decrease of the T_g as function of gamma dosage and nano-zinc oxide content. Initially, the Tonset and Tmax decayed as function of gamma dosage but a recovery was observed. The amount of nano-zinc oxide induced a decreasing of T_o_n_s_e_t and T_m_a_x. (author)

  3. Revising the role of pH and thermal treatments in aflatoxin content reduction during the tortilla and deep frying processes.

    Science.gov (United States)

    Torres, P; Guzmán-Ortiz, M; Ramírez-Wong, B

    2001-06-01

    Naturally aflatoxin-contaminated corn (Zea mays L.) was made into tortillas, tortilla chips, and corn chips by the traditional and commercial alkaline cooking processes. The traditional nixtamalization (alkaline-cooking) process involved cooking and steeping the corn, whereas the commercial nixtamalization process only steeps the corn in a hot alkaline solution (initially boiling). A pilot plant that includes the cooker, stone grinder, celorio cutter, and oven was used for the experiments. The traditional process eliminated 51.7, 84.5, and 78.8% of the aflatoxins content in tortilla, tortilla chips, and corn chips, respectively. The commercial process was less effective: it removed 29.5, 71.2, and 71.2 of the aflatoxin in the same products. Intermediate and final products did not reach a high enough pH to allow permanent aflatoxin reduction during thermal processing. The cooking or steeping liquor (nejayote) is the only component of the system with a sufficiently high pH (10.2-10.7) to allow modification and detoxification of aflatoxins present in the corn grain. The importance of removal of tip, pericarp, and germ during nixtamalization for aflatoxin reduction in tortilla is evident.

  4. Vacancy induced half-metallicity in half-Heusler semiconductors

    KAUST Repository

    Zhu, Zhiyong; Cheng, Yingchun; Schwingenschlö gl, Udo

    2011-01-01

    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

  5. 77 FR 27774 - Health Information Technology Policy Committee Vacancy

    Science.gov (United States)

    2012-05-11

    ... GOVERNMENT ACCOUNTABILITY OFFICE Health Information Technology Policy Committee Vacancy AGENCY... American Recovery and Reinvestment Act of 2009 (ARRA) established the Health Information Technology Policy.... ADDRESSES: GAO: [email protected] . GAO: 441 G Street NW., Washington, DC 20548. FOR FURTHER INFORMATION...

  6. Diffusion of elements and vacancies in multi-component systems

    Czech Academy of Sciences Publication Activity Database

    Fischer, F. D.; Svoboda, Jiří

    2014-01-01

    Roč. 60, MAR (2014), s. 338-367 ISSN 0079-6425 Institutional support: RVO:68081723 Keywords : multi-component diffusion * vacancy activity * manning theory * stress-driven diffusion Subject RIV: BJ - Thermodynamics Impact factor: 27.417, year: 2014

  7. Vector magnetic field microscopy using nitrogen vacancy centers in diamond

    NARCIS (Netherlands)

    Maertz, B.J.; Wijnheijmer, A.P.; Fuchs, G.D.; Nowakowski, M.E.; Awschalom, D.D.

    2010-01-01

    The localized spin triplet ground state of a nitrogen vacancy (NV) center in diamond can be used in atomic-scale detection of local magnetic fields. Here we present a technique using ensembles of these defects in diamond to image fields around magnetic structures. We extract the local magnetic field

  8. Improved thermodynamic treatment of vacancy-mediated diffusion and creep

    Czech Academy of Sciences Publication Activity Database

    Fischer, F. D.; Hackl, K.; Svoboda, Jiří

    2016-01-01

    Roč. 108, APR (2016), s. 347-354 ISSN 1359-6454 R&D Projects: GA ČR(CZ) GA15-06390S Institutional support: RVO:68081723 Keywords : Thermodynamics * Non-equilibrium * Diffusion * Vacancies * Thermodynamic extremal principle Subject RIV: BJ - Thermodynamics Impact factor: 5.301, year: 2016

  9. Triplet states at an O vacancy in alpha-quartz

    DEFF Research Database (Denmark)

    Lægsgaard, Jesper

    2002-01-01

    The energy landscape of an alpha-quartz O vacancy in the lowest triplet state is investigated. Four local minima are identified and geometries, total energies, and electron paramagnetic resonance (EPR) parameters are obtained. On the basis of calculated values for the magnetic dipole interaction...

  10. 75 FR 49508 - Navigation Safety Advisory Council; Vacancies

    Science.gov (United States)

    2010-08-13

    ... Council; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Navigation Safety Advisory Council (NAVSAC). This Committee... prevention of collisions, rammings, and groundings. This includes, but is not limited to: Inland and...

  11. 76 FR 33773 - Navigation Safety Advisory Council; Vacancies

    Science.gov (United States)

    2011-06-09

    ... Council; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Navigation Safety Advisory Council (NAVSAC). NAVSAC provides... the U.S. Coast Guard, on matters relating to prevention of maritime collisions, rammings, and...

  12. Vibrational properties of vacancy in bcc transition metals using ...

    Indian Academy of Sciences (India)

    The calculated results of the formation entropy of the vacancy compared well with other available ... for Fe, Mo and W transition metals employing a third-neighbour model. ... For the atomic electron density we have chosen a power law: f (r) = fe.

  13. 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.

  14. Dependence of hydrogen-induced lattice defects and hydrogen embrittlement of cold-drawn pearlitic steels on hydrogen trap state, temperature, strain rate and hydrogen content

    International Nuclear Information System (INIS)

    Doshida, Tomoki; Takai, Kenichi

    2014-01-01

    The effects of the hydrogen state, temperature, strain rate and hydrogen content on hydrogen embrittlement susceptibility and hydrogen-induced lattice defects were evaluated for cold-drawn pearlitic steel that absorbed hydrogen in two trapping states. Firstly, tensile tests were carried out under various conditions to evaluate hydrogen embrittlement susceptibility. The results showed that peak 2 hydrogen, desorbed at temperatures above 200 °C as determined by thermal desorption analysis (TDA), had no significant effect on hydrogen embrittlement susceptibility. In contrast, hydrogen embrittlement susceptibility increased in the presence of peak 1 hydrogen, desorbed from room temperature to 200 °C as determined by TDA, at temperatures higher than −30 °C, at lower strain rates and with higher hydrogen content. Next, the same effects on hydrogen-induced lattice defects were also evaluated by TDA using hydrogen as a probe. Peak 2 hydrogen showed no significant effect on either hydrogen-induced lattice defects or hydrogen embrittlement susceptibility. It was found that hydrogen-induced lattice defects formed under the conditions where hydrogen embrittlement susceptibility increased. This relationship indicates that hydrogen embrittlement susceptibility was higher under the conditions where the formation of hydrogen-induced lattice defects tended to be enhanced. Since hydrogen-induced lattice defects formed by the interaction between hydrogen and strain were annihilated by annealing at a temperature of 200 °C, they were presumably vacancies or vacancy clusters. One of the common atomic-level changes that occur in cold-drawn pearlitic steel showing higher hydrogen embrittlement susceptibility is the formation of vacancies and vacancy clusters

  15. 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-...

  16. 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 \

  17. Thermal conductivity of electron-irradiated graphene

    Science.gov (United States)

    Weerasinghe, Asanka; Ramasubramaniam, Ashwin; Maroudas, Dimitrios

    2017-10-01

    We report results of a systematic analysis of thermal transport in electron-irradiated, including irradiation-induced amorphous, graphene sheets based on nonequilibrium molecular-dynamics simulations. We focus on the dependence of the thermal conductivity, k, of the irradiated graphene sheets on the inserted irradiation defect density, c, as well as the extent of defect passivation with hydrogen atoms. While the thermal conductivity of irradiated graphene decreases precipitously from that of pristine graphene, k0, upon introducing a low vacancy concentration, c reduction of the thermal conductivity with the increasing vacancy concentration exhibits a weaker dependence on c until the amorphization threshold. Beyond the onset of amorphization, the dependence of thermal conductivity on the vacancy concentration becomes significantly weaker, and k practically reaches a plateau value. Throughout the range of c and at all hydrogenation levels examined, the correlation k = k0(1 + αc)-1 gives an excellent description of the simulation results. The value of the coefficient α captures the overall strength of the numerous phonon scattering centers in the irradiated graphene sheets, which include monovacancies, vacancy clusters, carbon ring reconstructions, disorder, and a rough nonplanar sheet morphology. Hydrogen passivation increases the value of α, but the effect becomes very minor beyond the amorphization threshold.

  18. 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.

  19. Breakdown of the Arrhenius Law in Describing Vacancy Formation Energies: The Importance of Local Anharmonicity Revealed by Ab initio Thermodynamics

    Directory of Open Access Journals (Sweden)

    A. Glensk

    2014-02-01

    Full Text Available We study the temperature dependence of the Gibbs energy of vacancy formation in Al and Cu from T=0  K up to the melting temperature, fully taking into account anharmonic contributions. Our results show that the formation entropy of vacancies is not constant as often assumed but increases almost linearly with temperature. The resulting highly nonlinear temperature dependence in the Gibbs formation energy naturally explains the differences between positron annihilation spectroscopy and differential dilatometry data and shows that nonlinear thermal corrections are crucial to extrapolate high-temperature experimental data to T=0  K. Employing these corrections—rather than the linear Arrhenius extrapolation that is commonly assumed in analyzing experimental data—revised formation enthalpies are obtained that differ up to 20% from the previously accepted ones. Using the revised experimental formation enthalpies, we show that a large part of the discrepancies between DFT-GGA and unrevised experimental vacancy formation energies disappears. The substantial shift between previously accepted and the newly revised T=0  K formation enthalpies also has severe consequences in benchmarking ab initio methods against experiments, e.g., in deriving corrections that go beyond commonly used LDA and GGA exchange-correlation functionals such as the AM05 functional.

  20. Ga2O3 doping and vacancy effect in KNN—LT lead-free piezoceramics

    Science.gov (United States)

    Tan, Zhi; Xing, Jie; Jiang, Laiming; Zhu, Jianguo; Wu, Bo

    2017-12-01

    Ga2O3 was doped into 0.95(K0.48Na0.52)NbO3—0.05LiTaO3 (KNN—LT) ceramics and its influences on the sintering behavior, phase structure and electrical properties of ceramics were studied. Firstly, SEM observation exhibits that more and more glass phase appears in ceramics with the gradual addition of Ga2O3, which determines the continuous decrease in sintering temperatures. And the addition of Ga2O3 is also found to increase the orthorhombic—tetragonal transition temperature ( T O—T) of system to a higher level. Secondly, both the density and the coercive field ( E C) of ceramics increase firstly and then decrease with increasing the Ga2O3 content, and the KNN—LT— xGa sample at x = 0.004 shows a pinched P— E hysteresis loop. Finally, the impedance characteristics of KNN—LT— xGa ceramics were investigated at different temperatures, revealing a typical vacancy related conduction mechanism. This work demonstrates that Ga2O3 is a good sintering aid for KNN-based ceramics, and the vacancy plays an important role in the sintering and electrical behaviors of ceramics.

  1. 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.

  2. Geothermal use of the Wiesbaden thermal water with high minerals content for heat base load supply of the town hall and affiliated buildings. Geothermische Nutzung des hochmineralisierten Wiesbadener Thermalwassers fuer die Grundlastwaermedeckung des Rathauses und angeschlossener Baulichkeiten

    Energy Technology Data Exchange (ETDEWEB)

    Riedle, K.

    1991-10-01

    Within the framework of the large-scale renovation of the spa center Wiesbaden also heat base load supply of all heat consumers is realized with extracted thermal energy. As the thermal water has a high mineral content a delivery method has to be used, which avoids incrustations in form of calcareous sediments, sulphur sludges and iron ochre as well as the escape of the well gas CO{sub 2} and the diffusion of atmospheric oxygene that has an oxidative effect. For this purpose a closed system is used with which the water is drawn off, delivered, stored and distributed. In the second part of the report the heat supply system of the town hall is presented which consists of a direct heat exchange system of thermal water, of residual thermal heat utilization with heat pumps, a cogeneration system as well as of gas boilers to cover peak loads. (BWI).

  3. Kinetics exoelectron emission phenomena confirmed mechanism of vacancy diffusion through dislocation

    International Nuclear Information System (INIS)

    Dus-Sitek, M.; Szymura, S.; Pisarek, J.

    1998-01-01

    On the basis on the data obtained during experiments regarding the kinetics of exoelectron emission phenomenon in deformed metal, a hypothesis concerning the dislocation mechanism of vacancies transport was confirmed. The nature and character of the exoelectron emission phenomenon accompanying a plastic deformation of thermally or mechanically prepared metals showed distinct relations between the exoelectron emission phenomenon and the defects of a crystalline structure produced during processing. On the basic of the result obtained for the Ni and stainless steels has been concluded that exoelectron emission intensity accompanying an uniaxial deformation appears at the yield strain ε 0 on the stress-strain curve, and that the sharp 'destruction' emission peak is associated with the sample failure strain ε f

  4. Evaluation of vacancy-type defects in ZnO by the positron annihilation lifetime spectroscopy

    International Nuclear Information System (INIS)

    Ono, R.; Togimitsu, T.; Sato, W.

    2015-01-01

    Thermal behavior of vacancy-type defects in polycrystalline ZnO was studied by the positron annihilation lifetime spectroscopy. Two-component analysis of the PALS spectra revealed that the defect-related longer-lifetime component decreases as the annealing temperature is raised, and almost disappears within 15 min when annealed at 1,273 K. We also found that the intensity of this component decreases with increasing density of the annealed ZnO pellets; however, little density dependence was seen in its lifetime. These observations evidently suggest that this component having long lifetime of about 400 ps corresponds to the positrons trapped in grain boundaries in the polycrystalline ZnO. (author)

  5. Thermally stimulated currents between 300 K and 800 K in beryllium oxide

    International Nuclear Information System (INIS)

    Martinelli, J.R.

    1979-01-01

    Thermally Stimulated Polarization/Depolarization Currents (ISPC/ISDC) have been measured in ceramic Beryllium Oxide in the temperature range RT-800 K. Specimens dc biased above RT show a Thermoelectret behaviour at RT. The thermal destruction of the thermoelectret state gives rise to a TSDC spectrum with at least three current maxima. Two contributions to the induced polarization are found: one volumetric uniform and another due to space charge formation. These polarizations are related to the impurity content (mainly Si and Al) as well as to the microstructure (average grain size, grain boundary distribution, pore distribution, glassy phases) of the ceramic specimens. Some mechanisms, based on Al 3+ - compensation vacancies and charge carriers transport via grain boundaries (through pore glassy phases) are proposed to explain the observed TSDC Spectra and the electrical conductivity results. (Author) [pt

  6. 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

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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.

  15. 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.

  16. Impact of impurity content on the sintering resistance and phase stability of dysprosia- and yttria-stabilized zirconia thermal barrier coatings

    Czech Academy of Sciences Publication Activity Database

    Curry, N.; Janikowski, W.; Pala, Zdeněk; Vilémová, Monika; Markocsan, N.

    2014-01-01

    Roč. 23, 1-2 (2014), s. 160-169 ISSN 1059-9630. [International Thermal Spray Conference (ITSC2013). Busan, 13.05.2013-15.05.2013] Institutional support: RVO:61389021 Keywords : atmospheric plasma spray (APS) * thermal and phase stability of coatings * thermal barrier coatings (TBCs) * thermal conductivity * zirconia Subject RIV: JH - Ceramics, Fire-Resistant Materials and Glass Impact factor: 1.344, year: 2014 http://link.springer.com/article/10.1007%2Fs11666-013-0014-9/fulltext.html

  17. Vacancies and a generalised melting curve of metals

    International Nuclear Information System (INIS)

    Gorecki, T.

    1979-01-01

    The vacancy mechanism of the melting process is used as a starting point for deriving an expression for the pressure dependence of the melting temperature of metals. The results obtained for the initial slope of the melting curve are compared with experimental data for 45 metals and in most cases the agreement is very good. The nonlinearity of the melting curve and the appearance of a maximum on the melting curve at a pressure approximately equal to the bulk modules is also predicted, with qualitative agreement with experimental data. A relation between bonding energy, atomic volume, and bulk modulus of metals is established. On the basis of this relation and the proposed vacancy mechanism, a generalised equation for the pressure dependence of the melting temperature of metals is derived. (author)

  18. The interaction of impurity oxygen in silicon with vacancies

    International Nuclear Information System (INIS)

    Aslanyan, A.A.; Babayan, S.A.; Eritsyan, G.N.; Kholodar, G.A.; Melkonyan, R.A.; Vinetskij, V.L.

    1981-01-01

    Silicon specimens irradiated with 50 MeV electrons, containing along with isolated oxygen atoms more complicated oxy-quasi-molecules of SiOsub(n) (n=1,2,3,...) type are investigated. At isochronal and isothermal annealing in the temperature range 300-350 deg C, besides the reaction of vacancy capturing by oxygen atoms with formation of A-centres, there occur more complicated reactions with participation of vacancies, A-centres, oxygen containing quasi-molecules, and a variety of sinks. The kinetics of the processing taking place at irradiation and annealing was studied with respect to the measurement of IR absorption spectra in the region 1-16 μm. A model is suggested to describe the observed processes that differ qualitatively from those taking place in specimens containing completely dissociated oxygen [ru

  19. 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.

  20. Positron annihilation studies on nasicon analogues containing cation vacancies

    International Nuclear Information System (INIS)

    Sreeramalu, V.; Sreepad, H.R.; Chandrashekara, A.; Ravindrachary, V.; Gopal, S.

    1990-01-01

    Positron annihilation studies were carried out on the Nasicon analogue Na 2 (La, Al)Zr(PO 4 ) 3 compound for three different concentrations (2.2, 2.8 and 5.2 by wt.%) of ZrO 2 in the nutrient. Angular correlation study of annihilated photons reveals that the defect concentration is maximum for 2.8(wt.%) of ZrO 2 . Further, positron lifetime studies indicate that the positrons are trapped at cation vacancies. Application of a two state trapping model to this system made it possible to evaluate the lifetime of positrons in the Bloch state and of positrons trapped at cation vacancies. (author). 16 refs., 4 figs

  1. Room temperature alcohol sensing by oxygen vacancy controlled TiO2 nanotube array

    International Nuclear Information System (INIS)

    Hazra, A.; Dutta, K.; Bhowmik, B.; Bhattacharyya, P.; Chattopadhyay, P. P.

    2014-01-01

    Oxygen vacancy (OV) controlled TiO 2 nanotubes, having diameters of 50–70 nm and lengths of 200–250 nm, were synthesized by electrochemical anodization in the mixed electrolyte comprising NH 4 F and ethylene glycol with selective H 2 O content. The structural evolution of TiO 2 nanoforms has been studied by field emission scanning electron microscopy. Variation in the formation of OVs with the variation of the structure of TiO 2 nanoforms has been evaluated by photoluminescence and X-ray photoelectron spectroscopy. The sensor characteristics were correlated to the variation of the amount of induced OVs in the nanotubes. The efficient room temperature sensing achieved by the control of OVs of TiO 2 nanotube array has paved the way for developing fast responding alcohol sensor with corresponding response magnitude of 60.2%, 45.3%, and 36.5% towards methanol, ethanol, and 2-propanol, respectively.

  2. Thermal conductivity of armchair black phosphorus nanotubes: a molecular dynamics study

    International Nuclear Information System (INIS)

    Hao, Feng; Liao, Xiangbiao; Xiao, Hang; Chen, Xi

    2016-01-01

    The effects of size, strain, and vacancies on the thermal properties of armchair black phosphorus nanotubes are investigated based on qualitative analysis from molecular dynamics simulations. It is found that thermal conductivity has a remarkable size effect, because of the restricted paths for phonon transport, which is strongly dependent on the diameter and length of the nanotube. Owing to the intensified low-frequency phonons, axial tensile strain can facilitate thermal transport. In contrast, compressive strain weakens thermal transport due to the enhanced phonon scattering around the buckling of the nanotube. In addition, the thermal conductivity is dramatically reduced by single vacancies, particularly those with high defect concentrations. (paper)

  3. Pinning by oxygen vacancies in high-Tc superconductors

    International Nuclear Information System (INIS)

    Chudnovsky, E.M.

    1990-01-01

    It is shown that recent data of Murray et al. on spatial correlations in flux lattices of Bi-Sr-Ca-Cu-O (BSCCO) may be explained if one assumes that 1% of oxygen atoms in CuO 2 layers are missing. This estimate, being in remarkable agreement with that deduced by Kes and van der Beek from ac-susceptibility measurements, provides strong confidence that oxygen vacancies are the major source of pinning in BSCCO

  4. 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

  5. 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.

  6. 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...

  7. 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

  8. Effect of chitosan content on morphology and thermal properties of poly (vinyl alcohol) / chitosan blends; Eefeito do teor de quitosana na morfologia e propriedades termicas das blendas de poli (alcool vinilico) / quitosana

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Barbara Fernanda F. dos; Silva, Jessica Raquel M.B. da; Leite, Itamara Farias, E-mail: itamaraf@gmail.com [Universidade Federal da Paraiba (UFPB), Joao Pessoa, PB (Brazil). Centro de Tecnologia. Departamento de Engenharia de Materiais

    2015-07-01

    The objective of this work consists in the preparation and characterization of blends consisting of biodegradable polymers, chitosan (CS) and poly (vinyl alcohol) (PVA), to evaluate the effect of different chitosan content in morphology and thermal properties of PVA blends/CS, prepared by the solution method. Therefore, the blends were characterized by Infrared Spectroscopy Fourier Transform (FTIR), X-Ray Diffraction (XRD), Differential Scanning Calorimetry (DSC) and Thermogravimetry (TG). The results showed a good degree of interaction between the polymers of the blend constituents, suggesting certain degree of miscibility in the mixture. It was observed by XRD, that as the chitosan content in the mixture decreases PVA/CS, there is a slight increase in crystallinity. In comparative analysis, is observed that the composition PVA1/CS1 was the composition that showed improvement in thermal stability. (author)

  9. Trapping of positron in gallium arsenide: evidencing of vacancies and of ions with a negative charge

    International Nuclear Information System (INIS)

    Pierre, F.

    1989-12-01

    Vacancy type defects in Ga As as grown and irradiated by electrons are characterized by lifetime of positrons. Positron lifetime increases from 230 ps to 258 and 295 ps in presence of native vacancies in n type Ga As. Configuration of native vacancies changes when Fermi level crosses energy levels localized in the forbidden zone at 0.035eV and at 0.10eV from the bottom of the conduction band. Native vacancies are identified to arsenic vacancies with or without other point defects. Positron lifetime increases from 230 to 260 ps in presence of vacancies produced by low temperature irradiation negative ions are also produced. In irradiated Ga As, these ions trap positrons in competition with vacancies produced by irradiation, showing they have a negative charge. Two annealing zones between 180-300K and 300-600K are presented by vacancies. Ions do not anneal below ambient temperature. Vacancies and negative ions are identified respectively to gallium vacancies and gallium antisite [fr

  10. 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.

  11. Vacancy site occupation by Co and Ir in half-Heusler ZrNiSn and conversion of the thermoelectric properties from n-type to p-type

    International Nuclear Information System (INIS)

    Kimura, Yoshisato; Tanoguchi, Toshiyasu; Kita, Takuji

    2010-01-01

    The n-type thermoelectric properties of the half-Heusler compound ZrNiSn can be converted to p-type by the addition of Co and Ir. We found that Co and Ir atoms preferably occupy the vacancy sites instead of substituting at Ni sites. This implies that the phase stability of the compound gradually changes towards that of the Heusler compound Zr(Ni,M) 2 Sn, where M is Co and/or Ir. The occupation of vacancy sites by Co and Ir atoms leads to a drastic reduction in lattice thermal conductivity owing to the enhancement of phonon scattering by the solid solution effect.

  12. 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.

  13. 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.

  14. 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.

  15. 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.)

  16. Time-Resolved Luminescence Nanothermometry with Nitrogen-Vacancy Centers in Nanodiamonds

    Science.gov (United States)

    Tsai, Pei-Chang; Chen, Oliver Y.; Tzeng, Yan-Kai; Liu, Hsiou-Yuan; Hsu, Hsiang; Huang, Shaio-Chih; Chen, Jeson; Yee, Fu-Ghoul; Chang, Huan-Cheng; Chang, Ming-Shien

    2016-05-01

    Measuring thermal properties with nanoscale spatial resolution either at or far from equilibrium is gaining importance in many scientific and engineering applications. Although negatively charged nitrogen-vacancy (NV-) centers in diamond have recently emerged as promising nanometric temperature sensors, most previous measurements were performed under steady state conditions. Here we employ a three-point sampling method which not only enables real-time detection of temperature changes over +/-100 K with a sensitivity of 2 K/(Hz)1/2, but also allows the study of nanometer scale heat transfer with a temporal resolution of better than 1 μs with the use of a pump-probe-type experiment. In addition to temperature sensing, we further show that nanodiamonds conjugated with gold nanorods, as optically-activated dual-functional nanoheaters and nanothermometers, are useful for highly localized hyperthermia treatment. We experimentally demonstrated time-resolved fluorescence nanothermometry, and the validity of the measurements was verified with finite-element numerical simulations. The approaches provided here will be useful for probing dynamical thermal properties on nanodevices in operation.

  17. 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.

  18. Research On Technology Of Making Rare Earth Alloy Having Rare Earth Content ≽30% From Ore (≽40% REO) Using Aluminum Thermal Technology In Arc Furnace

    International Nuclear Information System (INIS)

    Ngo Xuan Hung; Ngo Trong Hiep; Tran Duy Hai; Nguyen Huu Phuc

    2014-01-01

    Arc furnace was used to smelt materials consisting of rare earth ore having rare earth content of ≽40% REO, aluminum as the reducing agent and additives. Rare earth alloy was obtained with rare earth metal content of more than 30%. (author)

  19. 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.

  20. 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

  1. 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) .

  2. 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.)

  3. Vacancies und melting curves of metals at high pressure

    International Nuclear Information System (INIS)

    Gorecki, T.

    1977-01-01

    The vacancy mechanism of the melting process is utilized as a starting point in derivation of the pressure dependence of melting temperature for metals. The results obtained for the initial slope of the melting curve are compared with experimental data for 45 metals (including U, Np, Pu, rare earths) and in most cases the agreement is very good. An on-linearity of the fusion curve and appearence of the maximum on the melting curve at a pressure approximately equal to the bulk modulus is also predicted with qualitative agreement with existing experimental data. (orig./GSC) [de

  4. Alignment of the diamond nitrogen vacancy center by strain engineering

    Energy Technology Data Exchange (ETDEWEB)

    Karin, Todd [Department of Physics, University of Washington, Seattle, Washington 98195 (United States); Dunham, Scott [Department of Electrical Engineering, University of Washington, Seattle, Washington 98195 (United States); Fu, Kai-Mei [Department of Physics, University of Washington, Seattle, Washington 98195 (United States); Department of Electrical Engineering, University of Washington, Seattle, Washington 98195 (United States)

    2014-08-04

    The nitrogen vacancy (NV) center in diamond is a sensitive probe of magnetic field and a promising qubit candidate for quantum information processing. The performance of many NV-based devices improves by aligning the NV(s) parallel to a single crystallographic direction. Using ab initio theoretical techniques, we show that NV orientation can be controlled by high-temperature annealing in the presence of strain under currently accessible experimental conditions. We find that (89 ± 7)% of NVs align along the [111] crystallographic direction under 2% compressive biaxial strain (perpendicular to [111]) and an annealing temperature of 970 °C.

  5. Structure, optical properties and thermal stability of HfErO films deposited by simultaneous RF and VHF magnetron sputtering

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, H.Y. [Soochow University, College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Suzhou (China); Nanjing University of Posts and Telecommunications, School of Tongda, Nanjing (China); Soochow University, Key Lab of Advanced Optical Manufacturing Technologies of Jiangsu Province and Key Lab of Modern Optical Technologies of Education Ministry of China, Suzhou (China); He, H.J.; Zhang, Z.; Jin, C.G.; Yang, Y.; Wang, Y.Y.; Ye, C. [Soochow University, College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Suzhou (China); Soochow University, Key Lab of Advanced Optical Manufacturing Technologies of Jiangsu Province and Key Lab of Modern Optical Technologies of Education Ministry of China, Suzhou (China); Zhuge, L.J. [Soochow University, Key Lab of Advanced Optical Manufacturing Technologies of Jiangsu Province and Key Lab of Modern Optical Technologies of Education Ministry of China, Suzhou (China); Soochow University, Analysis and Testing Center, Suzhou (China); Wu, X.M. [Soochow University, College of Physics, Optoelectronics and Energy and Collaborative Innovation Center of Suzhou Nano Science and Technology, Suzhou (China); Soochow University, Key Lab of Advanced Optical Manufacturing Technologies of Jiangsu Province and Key Lab of Modern Optical Technologies of Education Ministry of China, Suzhou (China); Chinese Academy of Sciences, State Key Laboratory of Functional Materials for Informatics, Shanghai Institute of Microsystem and Information Technology, Shanghai (China)

    2015-01-23

    HfErO films are deposited on Si substrates by simultaneous radio frequency (RF) and very high frequency (VHF) magnetron sputtering technique. The content of the doped ingredient of Er and the body composition of HfO{sub x} are, respectively, controlled through the VHF and RF powers. Low content of Er doping in the HfErO films can be achieved, because the VHF source of 27.12 MHz has higher ion energy and lower ion flux than the RF source resulting in low sputtering rate in the magnetron sputtering system. The structure, optical properties and thermal stability of the HfErO films are investigated in this work. Results show that the doped content of Er is independently controlled by the VHF power. The oxygen vacancies are created by the Er incorporation. The hafnium in the HfErO films forms mixed valence of Hf{sup 2+} and Hf{sup 4+}. The HfErO films are composed with the structures of HfO{sub 2}, HfO and ErO{sub x}, which can be optimized through the VHF power. At high VHF power, the Hf-Er-O bonds are formed, which demonstrates that the Er atoms are doped into the lattice of HfO{sub 2} in the HfErO films. The HfErO films have bad thermal stability as the crystallization temperature decreases from 900 to 800 C. After thermal annealing, cubic phase of HfO{sub 2} are stabilized, which is ascribed to the oxygen vacancies creation by the Er incorporation. The optical properties such as the refractive index and the optical band gap of the HfErO films are optimized by the VHF power. (orig.)

  6. Structure, optical properties and thermal stability of HfErO films deposited by simultaneous RF and VHF magnetron sputtering

    International Nuclear Information System (INIS)

    Zhang, H.Y.; He, H.J.; Zhang, Z.; Jin, C.G.; Yang, Y.; Wang, Y.Y.; Ye, C.; Zhuge, L.J.; Wu, X.M.

    2015-01-01

    HfErO films are deposited on Si substrates by simultaneous radio frequency (RF) and very high frequency (VHF) magnetron sputtering technique. The content of the doped ingredient of Er and the body composition of HfO x are, respectively, controlled through the VHF and RF powers. Low content of Er doping in the HfErO films can be achieved, because the VHF source of 27.12 MHz has higher ion energy and lower ion flux than the RF source resulting in low sputtering rate in the magnetron sputtering system. The structure, optical properties and thermal stability of the HfErO films are investigated in this work. Results show that the doped content of Er is independently controlled by the VHF power. The oxygen vacancies are created by the Er incorporation. The hafnium in the HfErO films forms mixed valence of Hf 2+ and Hf 4+ . The HfErO films are composed with the structures of HfO 2 , HfO and ErO x , which can be optimized through the VHF power. At high VHF power, the Hf-Er-O bonds are formed, which demonstrates that the Er atoms are doped into the lattice of HfO 2 in the HfErO films. The HfErO films have bad thermal stability as the crystallization temperature decreases from 900 to 800 C. After thermal annealing, cubic phase of HfO 2 are stabilized, which is ascribed to the oxygen vacancies creation by the Er incorporation. The optical properties such as the refractive index and the optical band gap of the HfErO films are optimized by the VHF power. (orig.)

  7. 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.

  8. 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.

  9. 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.

  10. 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.

  11. 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

  12. Positron annihilation and thermoluminescence studies of thermally induced defects in α-Al2O3 single crystals

    International Nuclear Information System (INIS)

    Muthe, K P; Gupta, S K; Sudarshan, K; Pujari, P K; Kulkarni, M S; Rawat, N S; Bhatt, B C

    2009-01-01

    α-Al 2 O 3 crystals were subjected to different thermal treatments at a temperature of 1500 deg. C in a strongly reducing ambience of carbon and vacuum. Positron annihilation spectroscopy (PAS) and thermally stimulated luminescence (TL) studies were carried out to understand the nature of defects generated. Results show the presence of aluminium vacancies in crystals annealed in vacuum. On annealing in the presence of graphite, ingress of carbon in these vacancies is indicated by different PAS measurements. A simultaneous enhancement of dosimetry properties has been observed. The study provides evidence that association of carbon with aluminium vacancies helps in creation of effective dosimetry traps.

  13. Creep properties of a thermally grown alumina

    Energy Technology Data Exchange (ETDEWEB)

    Kang, K.J. [Department of Mechanical Engineering, Chonnam National University, Kwangju 500-757 (Korea, Republic of)], E-mail: kjkang@chonnam.ac.kr; Mercer, C. [Materials Department, University of California, Santa Barbara, CA 93106-5050 (United States)

    2008-04-15

    A unique test system has been developed to measure creep properties of actual thermally grown oxides (TGO) formed on a metal foil. The thickness of TGO, load and displacement can be monitored in situ at high temperature. Two batches of FeCrAlY alloys which differ from each other in contents of yttrium and titanium were selected as the {alpha}-Al{sub 2}O{sub 3} TGO forming materials. The creep tests were performed on {alpha}-Al{sub 2}O{sub 3} of thickness 1-4 {mu}m, thermally grown at 1200 deg. C in air. The strength of the substrate was found to be negligible, provided that the TGO and substrate thickness satisfy: h{sub TGO} > 1 {mu}m and H{sub sub} {<=} 400 {mu}m. The steady-state creep results for all four TGO thicknesses obtained on batch I reside within a narrow range, characterized by a parabolic creep relation. It is nevertheless clear that the steady-state creep rates vary with TGO thickness: decreasing as the thickness increases. For batch II, the steady-state creep rates are higher and now influenced more significantly by TGO thickness. In comparison with previous results of the creep properties for bulk polycrystalline {alpha}-Al{sub 2}O{sub 3} at a grain size of {approx}2 {mu}m, the creep rates for the TGO were apparently higher, but both were significantly affected by yttrium content. The higher creep rate and dependency on the TGO thickness led to a hypothesis that the deformation of the TGO under tensile stress at high temperature was not a result of typical creep mechanisms such as diffusion of vacancies or intra-granular motion of dislocations, but a result of inter-grain growth of TGO. Results also indicate that the amount of yttrium may influence the growth strain as well as the creep rate.

  14. Identification of Zn-vacancy-hydrogen complexes in ZnO single crystals: A challenge to positron annihilation spectroscopy

    Science.gov (United States)

    Brauer, G.; Anwand, W.; Grambole, D.; Grenzer, J.; Skorupa, W.; Čížek, J.; Kuriplach, J.; Procházka, I.; Ling, C. C.; So, C. K.; Schulz, D.; Klimm, D.

    2009-03-01

    A systematic study of various, nominally undoped ZnO single crystals, either hydrothermally grown (HTG) or melt grown (MG), has been performed. The crystal quality has been assessed by x-ray diffraction, and a comprehensive estimation of the detailed impurity and hydrogen contents by inductively coupled plasma mass spectrometry and nuclear reaction analysis, respectively, has been made also. High precision positron lifetime experiments show that a single positron lifetime is observed in all crystals investigated, which clusters at 180-182 ps and 165-167 ps for HTG and MG crystals, respectively. Furthermore, hydrogen is detected in all crystals in a bound state with a high concentration (at least 0.3at.% ), whereas the concentrations of other impurities are very small. From ab initio calculations it is suggested that the existence of Zn-vacancy-hydrogen complexes is the most natural explanation for the given experimental facts at present. Furthermore, the distribution of H at a metal/ZnO interface of a MG crystal, and the H content of a HTG crystal upon annealing and time afterward has been monitored, as this is most probably related to the properties of electrical contacts made at ZnO and the instability in p -type conductivity observed at ZnO nanorods in literature. All experimental findings and presented theoretical considerations support the conclusion that various types of Zn-vacancy-hydrogen complexes exist in ZnO and need to be taken into account in future studies, especially for HTG materials.

  15. 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

  16. Skills and Vacancy Analysis with Data Mining Techniques

    Directory of Open Access Journals (Sweden)

    Izabela A. Wowczko

    2015-11-01

    Full Text Available Through recognizing the importance of a qualified workforce, skills research has become one of the focal points in economics, sociology, and education. Great effort is dedicated to analyzing labor demand and supply, and actions are taken at many levels to match one with the other. In this work we concentrate on skills needs, a dynamic variable dependent on many aspects such as geography, time, or the type of industry. Historically, skills in demand were easy to evaluate since transitions in that area were fairly slow, gradual, and easy to adjust to. In contrast, current changes are occurring rapidly and might take an unexpected turn. Therefore, we introduce a relatively simple yet effective method of monitoring skills needs straight from the source—as expressed by potential employers in their job advertisements. We employ open source tools such as RapidMiner and R as well as easily accessible online vacancy data. We demonstrate selected techniques, namely classification with k-NN and information extraction from a textual dataset, to determine effective ways of discovering knowledge from a given collection of vacancies.

  17. Silicon-vacancy centre as an artificial atom in diamond

    International Nuclear Information System (INIS)

    Lachlan Rogers

    2014-01-01

    A transition at 738 nm in diamond has been attributed to the silicon vacancy (SiV) colour centre. Much less is known about this defect site than the famous nitrogen-vacancy centre, but it appears to have advantages for some applications It is particularly promising as a single-photon source, due to a bright optical transition which has most of its intensity in the zero-phonon-line and only a small phonon sideband. A number of results will be reported for single SiV sites in bulk diamond, complementing recent activity on SiV in nanodiamonds. Individual SiV sites in the low-strain environment of bulk diamond show almost no variation in photoluminescence spectra. By fabricating a solid-immersion lens in the diamond over a SiV site we have enhanced the photon collection rate by nearly a factor of ten. In order to identify whether the SiV centre could be useful for broader quantum information processing application, it is first necessary to establish its electronic structure. Recent experimental developments in this direction will be discussed. (author)

  18. 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.

  19. Effect of layered silicate content on the morphology and thermal properties of Poly(vinyl alcohol) films; Efeito do teor de silicato em camadas na morfologia e propriedades termicas de filmes de poli(alcool vinilico)

    Energy Technology Data Exchange (ETDEWEB)

    Silva, Jessica R.M.B. da; Santos, Barbara F.F. dos; Leite, Itamara F., E-mail: jraquell@homail.com [Universidade Federal da Paraiba (UFPB), Joao Pessoa, PB (Brazil). Centro de Tecnologia. Departamento de Engenharia de Materiais

    2015-07-01

    This study aims to evaluate the effect of layered silicate content on the morphology and thermal properties of PVA films. The PVA/layered silicate (AN) films were prepared by intercalation solution, using 1 to 2% of bentonite with respect to the PVA total weight. Then the films were characterized by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetry (TG) and differential scanning calorimetry (DSC). Results of the FTIR revealed interaction between the functional groups of the PVA and the layered silicate. The XRD analysis showed that nanocomposites with intercalated and partially exfoliated morphology were obtained. The results of TG showed that the nanocomposite PVA/2%AN showed higher thermal stability compared to PVA/1%AN. The DSC results showed that the addition of AN to the PVA did not affect crystallization rate, as well as promoted a reduction in glass transition temperature and melting of the PVA. (author)

  20. Effect of the incorporation of modified purified clay with different content surfactants in the thermal and mechanical PET nanocomposites; Efeito da incorporacao de argila purificada modificada com diferentes teores de surfactantes nas propriedades termicas e mecanicas dos nanocompositos de PET

    Energy Technology Data Exchange (ETDEWEB)

    Leite, Itamara F. [Universidade Federal da Paraiba (DEMAT/UFPB), PB (Brazil); Soares, Anna P.S.; Silva, Suedina M.L., E-mail: suedina@yahoo.com.br [Universidade Federal de Campina Grande (UEAMa/CCT/UFCG), PB (Brazil); Malta, Oscar M.L. [Universidade Federal de Pernambuco (DQF/CCEN/UFPE), PE (Brazil)

    2011-07-01

    An organically modified bentonite purified with different amounts of alkyl ammonium salts and alkyl phosphonium was used as filler in the preparation of nanocomposites of poly(ethylene terephthalate) (PET). PET/organophilic bentonite masterbatch were prepared in a Haake torque rheometer at 260° C, 60 rpm for 10min. Then, the master batch obtained were mixed with PET in quantities necessary to obtain the nominal content of 1 wt% of bentonite, a twin screw extruder counter-rotating to 275°C in all heating zones and 60 rpm. Subsequently, the mixtures were injected (Arburg All Rounder), in the form of tensile specimens (ASTM D638). The effect of incorporating this type of filler on thermal and mechanical properties of nanocomposites of PET will be investigated. The incorporation of different types of organoclay to PET resulted in intercalated nanocomposites and partially exfoliated. The intercalated morphology showed higher thermal stability. (author)

  1. Effects of fluorine-based plasma treatment and thermal annealing on high-Al content AlGaN Schottky contact

    International Nuclear Information System (INIS)

    Liu Fang; Qin Zhixin

    2016-01-01

    Fluorine plasma treatment was used prior to the Schottky metal deposition on the undoped Al 0.45 Ga 0.55 N, which aimed at the solar-blind wavelength. After fluorine plasma treatment and before depositing the Ni/Au Schottky, the samples were thermal annealed in the N 2 gas at 400 °C. The reverse leakage current density of Al 0.45 Ga 0.55 N Schottky diode was reduced by 2 orders of magnitude at −10 V. The reverse leakage current density was reduced by 3 orders of magnitude after thermal annealing. Further capacitance–frequency analysis revealed that the fluorine-based plasma treatment reduces the surface states of AlGaN by one order of magnitude at different surface state energies. The capacitance–frequency analysis also proved that the concentration of carriers in AlGaN top is reduced through fluorine plasma treatment. (paper)

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

    NARCIS (Netherlands)

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

    2017-01-01

    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

  3. 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...

  4. A critical discussion of the vacancy diffusion model of ion beam induced epitaxial crystallization

    International Nuclear Information System (INIS)

    Heera, V.

    1989-01-01

    A simple vacancy diffusion model of ion beam induced epitaxial crystallization of silicon including divacancy formation is developed. The model reproduces some of the experimental findings, as e.g. the dose rate dependence of the crystallization rate. However, the measured activation energy of the ion beam induced epitaxial crystallization cannot be accounted for by vacancy diffusion alone. (author)

  5. Living on the edge : STM studies of the creation, diffusion and annihilation of surface vacancies

    NARCIS (Netherlands)

    Schoots, Koen

    2007-01-01

    This thesis describes an STM study of the creation, diffusion and annihilation of missing atoms, so-called surface vacancies, in the Cu(100) surface. Because of the extremely high mobility of surface vacancies in combination with their extremely low density, we have been forced to use tracer

  6. Vacancy formation energies in close-packed crystals correlated with melting temperature via thermodynamics and liquid structure

    International Nuclear Information System (INIS)

    Rashid, R.I.M.A.; March, N.H.

    1988-08-01

    In earlier work, the vacancy formation energy E v in close-packed crystals, in units of the thermal energy k B T m at the melting temperature T m , has been connected with compressibility and specific heats, plus terms dependent on the liquid structure at T m . Here, this connection has been examined quantitatively for (a) the insulating condensed rare gases Ne, Ar and Kr, and (b) a variety of close-packed metals. For case (a), E v /k B T m can be calculated directly from thermodynamic data to obtain agreement with experiment for Ar and Kr, though not for Ne. A 'residual' contribution is estimated for Ar and Kr from diffraction and computer experiments on the density dependence of the liquid pair correlation function and is shown to be very small. Agreement is less impressive for case (b) for the eight close-packed metals for which all data required is known, the thermodynamic formula giving an average value E v /k B T m =7.8+-1.1 whereas experiment yields 9.4+-1.8. However, for the body-centred cubic alkalis the thermodynamic average value of 4.5+-0.5 is much lower than the experimental value 11.5+-2.0 consistent with the known role of ionic relaxation round the vacancy in such open structures. (author). 16 refs, 2 tabs

  7. 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.

  8. A comparison of product yields and inorganic content in process streams following thermal hydrolysis and hydrothermal processing of microalgae, manure and digestate.

    Science.gov (United States)

    Ekpo, U; Ross, A B; Camargo-Valero, M A; Williams, P T

    2016-01-01

    Thermal hydrolysis and hydrothermal processing show promise for converting biomass into higher energy density fuels. Both approaches facilitate the extraction of inorganics into the aqueous product. This study compares the behaviour of microalgae, digestate, swine and chicken manure by thermal hydrolysis and hydrothermal processing at increasing process severity. Thermal hydrolysis was performed at 170°C, hydrothermal carbonisation (HTC) was performed at 250°C, hydrothermal liquefaction (HTL) was performed at 350°C and supercritical water gasification (SCWG) was performed at 500°C. The level of nitrogen, phosphorus and potassium in the product streams was measured for each feedstock. Nitrogen is present in the aqueous phase as organic-N and NH3-N. The proportion of organic-N is higher at lower temperatures. Extraction of phosphorus is linked to the presence of inorganics such as Ca, Mg and Fe in the feedstock. Microalgae and chicken manure release phosphorus more easily than other feedstocks. Copyright © 2015. Published by Elsevier Ltd.

  9. 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.

  10. 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)

  11. 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.

  12. Electron microscope study of vacancy clusters produced by quenching in magnesium; Etude par microscopie electronique des amas de lacunes crees par trempe dans le magnesium

    Energy Technology Data Exchange (ETDEWEB)

    Levy, V; Espinasse, J; Mairy, C; Hillairet, J [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1969-07-01

    Vacancy clustering in quenched magnesium has been studied by transmission electron microscopy. The nature of the vacancy loops observed, seems to depend essentially on the impurity content of the metal; this effect can be attributed to a variation of the stacking fault energy of magnesium due to impurities. (authors) [French] On a etudie par microscopie electronique en transmission les defauts crees par trempe dans le magnesium. Un effet considerable des impuretes du metal sur la nature des boucles obtenues par condensation de lacunes a ete mis en evidence; cet effet semble s'expliquer de facon satisfaisante par un abaissement de l'energie de faute d'empilement du magnesium du aux impuretes. (auteur)

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

    Science.gov (United States)

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

    2018-03-01

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

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

    KAUST Repository

    Haldar, Soumyajyoti; Pujari, Bhalchandra S.; Bhandary, Sumanta; Cossu, Fabrizio; Eriksson, Olle; Kanhere, Dilip G.; Sanyal, Biplab

    2014-01-01

    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

  15. 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.

  16. 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.

  17. The vacancy-interstitial model of DX centers

    International Nuclear Information System (INIS)

    Morgan, T.N.

    1989-01-01

    Recent DLTS (deep level transient spectroscopy) studies of 'DX' centers in dilute Al x Ga 1-x As alloys agree with a model of the deep neutral state in which the donor has moved into an adjacent interstitial site leaving behind a vacancy. The enthalpy and entropy of these states, which depend on the number (0 to 3) of Al atoms adjacent to the donors, have been obtained by fitting the data. This model, which also predicts the large potential barriers between the centered and relaxed states, thus accounting for PPC (persistent photoconductivity), is an extension to large displacement of the displaced donor model proposed earlier. It is equivalent to recent model of the EL2 metastable state based on displaced antisite double-donors. (author) 9 refs., 3 figs., 1 tab

  18. 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.

  19. Phase and vacancy behaviour of hard "slanted" cubes

    Science.gov (United States)

    van Damme, R.; van der Meer, B.; van den Broeke, J. J.; Smallenburg, F.; Filion, L.

    2017-09-01

    We use computer simulations to study the phase behaviour for hard, right rhombic prisms as a function of the angle of their rhombic face (the "slant" angle). More specifically, using a combination of event-driven molecular dynamics simulations, Monte Carlo simulations, and free-energy calculations, we determine and characterize the equilibrium phases formed by these particles for various slant angles and densities. Surprisingly, we find that the equilibrium crystal structure for a large range of slant angles and densities is the simple cubic crystal—despite the fact that the particles do not have cubic symmetry. Moreover, we find that the equilibrium vacancy concentration in this simple cubic phase is extremely high and depends only on the packing fraction and not the particle shape. At higher densities, a rhombic crystal appears as the equilibrium phase. We summarize the phase behaviour of this system by drawing a phase diagram in the slant angle-packing fraction plane.

  20. Nanophotonic quantum interface for nitrogen vacancy centers in diamond

    International Nuclear Information System (INIS)

    Yiwen Chu

    2014-01-01

    Nitrogen vacancy (NV) centers in diamond have emerged as a promising solid-state platform for quantum communication, quantum information processing and nanoscale sensing with optical read-out. Engineering light-matter interactions is crucial for the practical realization of these systems. I will present our work toward realizing individual NV centers embedded in nanofabricated hybrid photonic crystal cavities consisting of single crystal diamond and PMMA based Bragg structures. Devices with quality factors up to 3,000 coupled to NV centers have been implemented, leading to substantial Purcell enhancement of zero-phonon line. We investigate the optical coherence properties of NV centers inside these nanoscale structures and report on first cavity QED experiments with such systems. Applications of diamond nanophotonic devices for quantum networks and nonlinear optics with single photons will be discussed. (author)

  1. Quantum Properties of Dichroic Silicon Vacancies in Silicon Carbide

    Science.gov (United States)

    Nagy, Roland; Widmann, Matthias; Niethammer, Matthias; Dasari, Durga B. R.; Gerhardt, Ilja; Soykal, Öney O.; Radulaski, Marina; Ohshima, Takeshi; Vučković, Jelena; Son, Nguyen Tien; Ivanov, Ivan G.; Economou, Sophia E.; Bonato, Cristian; Lee, Sang-Yun; Wrachtrup, Jörg

    2018-03-01

    Although various defect centers have displayed promise as either quantum sensors, single photon emitters, or light-matter interfaces, the search for an ideal defect with multifunctional ability remains open. In this spirit, we study the dichroic silicon vacancies in silicon carbide that feature two well-distinguishable zero-phonon lines and analyze the quantum properties in their optical emission and spin control. We demonstrate that this center combines 40% optical emission into the zero-phonon lines showing the contrasting difference in optical properties with varying temperature and polarization, and a 100% increase in the fluorescence intensity upon the spin resonance, and long spin coherence time of their spin-3 /2 ground states up to 0.6 ms. These results single out this defect center as a promising system for spin-based quantum technologies.

  2. 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

  3. Isotopically varying spectral features of silicon-vacancy in diamond

    International Nuclear Information System (INIS)

    Dietrich, Andreas; Jahnke, Kay D; Binder, Jan M; Rogers, Lachlan J; Jelezko, Fedor; Teraji, Tokuyuki; Isoya, Junichi

    2014-01-01

    The silicon-vacancy centre (SiV − ) in diamond has exceptional spectral properties for single-emitter quantum information applications. Most of the fluorescence is concentrated in a strong zero phonon line (ZPL), with a weak phonon sideband extending for 100 nm that contains several clear features. We demonstrate that the ZPL position can be used to reliably identify the silicon isotope present in a single SiV − centre. This is of interest for quantum information applications since only the 29 Si isotope has nuclear spin. In addition, we show that the sharp 64 meV phonon peak is due to a local vibrational mode of the silicon atom. The presence of a local mode suggests a plausible origin of the measured isotopic shift of the ZPL. (paper)

  4. Images d’un camp de vacances en pays socialiste

    Directory of Open Access Journals (Sweden)

    Ania Szczepanska

    2009-12-01

    Full Text Available En 1976, Marcel Lozinski choisit d’aller filmer un camp de vacances organisé par le mouvement de la jeunesse socialiste dans la région des lacs de Mazurie en Pologne. Le cinéaste décide de filmer le quotidien de ces jeunes familles en vacances, entre quiz politiques, leçons de savoir vivre et concours de la famille modèle. Pour cela, il élabore un protocole de travail singulier : aux vacanciers s’ajoutent des personnes complices du cinéaste dont le rôle sera pour certains de participer activement à la vie collective, pour d’autres de s’y opposer.Tourné en 1976, le documentaire Comment vivre attendra cinq années avant d’être diffusé en salle, en tant que fiction. Pourquoi cette diffusion retardée et surtout, que penser de cette requalification a posteriori ? Outre l’analyse du film lui-même, un entretien mené avec Marcel Lozinski ainsi que des archives consultées à la filmothèque de Varsovie apporteront des éléments d’analyse sur la réception de l’œuvre par les autorités cinématographiques de l’époque, mais également sur le sens produit par les dispositifs mis en place par le cinéaste au cours de ce tournage.

  5. 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.)

  6. Impact of Surface Functionalization on the Quantum Coherence of Nitrogen-Vacancy Centers in Nanodiamonds.

    Science.gov (United States)

    Ryan, Robert G; Stacey, Alastair; O'Donnell, Kane M; Ohshima, Takeshi; Johnson, Brett C; Hollenberg, Lloyd C L; Mulvaney, Paul; Simpson, David A

    2018-04-18

    Nanoscale quantum probes such as the nitrogen-vacancy (NV) center in diamonds have demonstrated remarkable sensing capabilities over the past decade as control over fabrication and manipulation of these systems has evolved. The biocompatibility and rich surface chemistry of diamonds has added to the utility of these probes but, as the size of these nanoscale systems is reduced, the surface chemistry of diamond begins to impact the quantum properties of the NV center. In this work, we systematically study the effect of the diamond surface chemistry on the quantum coherence of the NV center in nanodiamonds (NDs) 50 nm in size. Our results show that a borane-reduced diamond surface can on average double the spin relaxation time of individual NV centers in nanodiamonds when compared to thermally oxidized surfaces. Using a combination of infrared and X-ray absorption spectroscopy techniques, we correlate the changes in quantum relaxation rates with the conversion of sp 2 carbon to C-O and C-H bonds on the diamond surface. These findings implicate double-bonded carbon species as a dominant source of spin noise for near surface NV centers. The link between the surface chemistry and quantum coherence indicates that through tailored engineering of the surface, the quantum properties and magnetic sensitivity of these nanoscale systems may approach that observed in bulk diamond.

  7. Factors affecting thermal resistance of Salmonella enterica serovar enteritidis ODA 99-30581-13 in shell egg contents and use of heat-ozone combinations for egg pasteurization.

    Science.gov (United States)

    Perry, Jennifer J; Yousef, Ahmed E

    2013-02-01

    Infection of laying hens with Salmonella enterica serovar Enteritidis leads to deposition of the pathogen into the albumen or yolk of forming eggs. Heat treatment can inactivate internalized Salmonella Enteritidis in shell eggs, but factors such as the nature and location of contamination may influence the efficacy of thermal treatments. In the current research, natural contamination was mimicked by introducing small inocula of Salmonella Enteritidis into different locations of shell eggs and incubating inoculated eggs. These pathogen-containing eggs were heated at 57°C for 40 min, and temperature within eggs was monitored at the locations of inocula. Comparison of inactivation at equivalent internal temperatures revealed similar levels of lethality regardless of inoculum location. Refrigeration between incubation and heat treatment did not increase thermal resistance of cells in albumen but decreased cell inactivation in yolk. Sequential application of heat and gaseous ozone allows for the development of a process capable of decontaminating shell eggs with minimal thermal treatment and impact on egg quality. Inoculated eggs were subjected to (i) an immersion heating process similar to that used in commercial pasteurization or (ii) immersion heating, at reduced duration, followed by vacuum (50.8 kPa) and treatment with ozone gas (maximum 160 g/m(3)) under pressure (∼187.5 kPa). All treatments tested produced greater than 5-log inactivation, which is required for "pasteurization" processes. Differences were observed in the visual quality of eggs depending on treatment parameters. Application of ozone subsequent to heating allows for a significant reduction in heating time without decreasing process lethality.

  8. First principle study of structural, electronic and magnetic properties of zigzag boron nitride nanoribbon: Role of vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Arun [Department of Physics, Govt. College Banjar, Kullu, Himanchal Pradesh, 175123 India (India); Bahadur, Amar, E-mail: abr.phys@gmail.com [Department of Physics, Kamla Nehru Institute of Physical and Social Sciences, Sultanpur, Uttar Pradesh, 228118 India (India); Mishra, Madhukar [Department of Physics, Birla Institute of Technology and Science, Pilani, Rajasthan, 333031 India (India); Vasudeva, Neena [Department of Physics, S. V. G. College, Ghumarwin, Bilaspur, Himanchal Pradesh, 1714021 India (India)

    2015-05-15

    We study the effect of vacancies on the structural, electronic and magnetic properties of zigzag boron nitride nanoribbon (ZBNNR) by using first principle calculations. We find that the shift of the vacancies with respect to the ribbon edges causes change in the structural geometry, electronic structure and magnetization of ZBNNR. These vacancies also produce band gap modulation and consequently results the magnetization of ZBNNR.

  9. 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.

  10. Stochastic Inversion of Geomagnetic Observatory Data Including Rigorous Treatment of the Ocean Induction Effect With Implications for Transition Zone Water Content and Thermal Structure

    Science.gov (United States)

    Munch, F. D.; Grayver, A. V.; Kuvshinov, A.; Khan, A.

    2018-01-01

    In this paper we estimate and invert local electromagnetic (EM) sounding data for 1-D conductivity profiles in the presence of nonuniform oceans and continents to most rigorously account for the ocean induction effect that is known to strongly influence coastal observatories. We consider a new set of high-quality time series of geomagnetic observatory data, including hitherto unused data from island observatories installed over the last decade. The EM sounding data are inverted in the period range 3-85 days using stochastic optimization and model exploration techniques to provide estimates of model range and uncertainty. The inverted conductivity profiles are best constrained in the depth range 400-1,400 km and reveal significant lateral variations between 400 km and 1,000 km depth. To interpret the inverted conductivity anomalies in terms of water content and temperature, we combine laboratory-measured electrical conductivity of mantle minerals with phase equilibrium computations. Based on this procedure, relatively low temperatures (1200-1350°C) are observed in the transition zone (TZ) underneath stations located in Southern Australia, Southern Europe, Northern Africa, and North America. In contrast, higher temperatures (1400-1500°C) are inferred beneath observatories on islands, Northeast Asia, and central Australia. TZ water content beneath European and African stations is ˜0.05-0.1 wt %, whereas higher water contents (˜0.5-1 wt %) are inferred underneath North America, Asia, and Southern Australia. Comparison of the inverted water contents with laboratory-constrained water storage capacities suggests the presence of melt in or around the TZ underneath four geomagnetic observatories in North America and Northeast Asia.

  11. Characterization of Alkaline Treatment and Fiber Content on the Physical, Thermal, and Mechanical Properties of Ground Coffee Waste/Oxobiodegradable HDPE Biocomposites

    Directory of Open Access Journals (Sweden)

    Ming Yee Tan

    2017-01-01

    Full Text Available Effect of alkali treatment on ground coffee waste/oxobiodegradable HDPE (GCW/oxo-HDPE composites was evaluated using 5%, 10%, 15%, and 20% volume fraction of GCW. The composites were characterized using structural (Fourier transform infrared spectroscopy (FTIR and scanning electron microscopy (SEM, thermal (thermogravimetric analysis (TGA and differential scanning calorimetry (DSC, mechanical (tensile and impact test properties, and water absorption. FTIR spectrum indicated the eradication of lipids, hemicellulose, lignin, and impurities after the treatments lead to an improvement of the filler/matrix interface adhesion. This is confirmed by SEM results. Degree of crystallinity index was increased by 5% after the treatment. Thermal stability for both untreated and treated GCW composites was alike. Optimum tensile result was achieved when using 10% volume fraction with enhancement of 25% for tensile strength and 24% for tensile modulus compared to untreated composite. Specific tensile strength and modulus had improved as the composite has lower density. The highest impact properties were achieved when using 15% volume fraction that lead to an improvement of 6%. Treated GCW composites show better water resistance with 57% improvement compared to the untreated ones. This lightweight and ecofriendly biocomposite has the potential in packaging, internal automotive parts, lightweight furniture, and other composite engineering applications.

  12. Passivation of interstitial and vacancy mediated trap-states for efficient and stable triple-cation perovskite solar cells

    Science.gov (United States)

    Mahmud, Md Arafat; Elumalai, Naveen Kumar; Upama, Mushfika Baishakhi; Wang, Dian; Gonçales, Vinicius R.; Wright, Matthew; Xu, Cheng; Haque, Faiazul; Uddin, Ashraf

    2018-04-01

    The current work reports the concurrent passivation of interstitial and oxygen vacancy mediated defect states in low temperature processed ZnO electron transport layer (ETL) via Ultraviolet-Ozone (UVO) treatment for fabricating highly efficient (maximum efficiency: 16.70%), triple cation based MA0.57FA0.38Rb0.05PbI3 (MA: methyl ammonium, FA: formamidinium, Rb: rubidium) perovskite solar cell (PSC). Under UV exposure, ozone decomposes to free atomic oxygen and intercalates into the interstitial and oxygen vacancy induced defect sites in the ZnO lattice matrix, which contributes to suppressed trap-assisted recombination phenomena in perovskite device. UVO treatment also reduces the content of functional hydroxyl group on ZnO surface, that increases the inter-particle connectivity and grain size of perovskite film on UVO treated ZnO ETL. Owing to this, the perovskite film atop UVO treated ZnO film exhibits reduced micro-strain and dislocation density values, which contribute to the enhanced photovoltaic performance of PSC with modified ZnO ETL. The modified PSCs exhibit higher recombination resistance (RRec) ∼40% compared to pristine ZnO ETL based control devices. Adding to the merit, the UVO treated ZnO PSC also demonstrates superior device stability, retaining about 88% of its initial PCE in the course of a month-long, systematic degradation study.

  13. Thermal conductivity reduction in oxygen-deficient strontium titanates

    NARCIS (Netherlands)

    Yu, Choongho; Scullin, Matthew L.; Huijben, Mark; Ramesh, Ramamoorthy; Majumdar, Arun

    2008-01-01

    We report significant thermal conductivity reduction in oxygen-deficient lanthanum-doped strontium titanate (Sr1−xLaxTiO3−δ) films as compared to unreduced strontium titanates. Our experimental results suggest that the oxygen vacancies could have played an important role in the reduction. This could

  14. 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)

  15. 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.

  16. 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

  17. The effects of the calcium-magnesium-bicarbonate content in thermal mineral water on chronic low back pain: a randomized, controlled follow-up study

    Science.gov (United States)

    Gáti, Tamás; Tefner, Ildikó Katalin; Kovács, Lajos; Hodosi, Katalin; Bender, Tamás

    2018-05-01

    The aim of this study was to investigate the effects of balneotherapy on chronic low back pain. This is a minimized, follow-up study evaluated according to the analysis of intention to treat. The subjects included in the study were 105 patients suffering from chronic low back pain. The control group ( n = 53) received the traditional musculoskeletal pain killer treatment, while the target group ( n = 52) attended thermal mineral water treatment for 3 weeks for 15 occasions on top of the usual musculoskeletal pain killer treatment. The following parameters were measured before, right after, and 9 weeks after the 3-week therapy: the level of low back pain in rest and the level during activity are tested using the Visual Analog Scale (VAS); specific questionnaire on the back pain (Oswestry); and a questionnaire on quality of life (EuroQual-5D). All of the investigated parameters improved significantly ( p low back pain.

  18. The effects of the calcium-magnesium-bicarbonate content in thermal mineral water on chronic low back pain: a randomized, controlled follow-up study

    Science.gov (United States)

    Tamás, Gáti; Katalin, Tefner Ildikó; Lajos, Kovács; Katalin, Hodosi; Tamás, Bender

    2018-01-01

    The aim of this study was to investigate the effects of balneotherapy on chronic low back pain. This is a minimized, follow-up study evaluated according to the analysis of intention to treat. The subjects included in the study were 105 patients suffering from chronic low back pain. The control group (n = 53) received the traditional musculoskeletal pain killer treatment, while the target group (n = 52) attended thermal mineral water treatment for 3 weeks for 15 occasions on top of the usual musculoskeletal pain killer treatment. The following parameters were measured before, right after, and 9 weeks after the 3-week therapy: the level of low back pain in rest and the level during activity are tested using the Visual Analog Scale (VAS); specific questionnaire on the back pain (Oswestry); and a questionnaire on quality of life (EuroQual-5D). All of the investigated parameters improved significantly (p chronic low back pain.

  19. STUDY OF THE EFFECT OF ALUMINUM CONTENT AND C / S RATIO ON THE PHYSICO-MECHANICAL AND THERMAL PROPERTIES OF A LIGHTWEIGHT CONCRETE MADE FROM SAND DUNE

    Directory of Open Access Journals (Sweden)

    Z. Damene

    2015-07-01

    Full Text Available This research is a contribution to the development of local materials especially in the development of a cellular concrete with dunes sand. This is an experimental study whose objective is to see the influence of the C/S (dosage of cement compared to sand and the dosage of aluminum on the physico- mechanical and thermal performance of lightweight concrete cellular type. The results showed that the cement compared to the sand has a remarkable effect on the reaction and that on expansion the mechanical behavior as well as the dosage of aluminum in the composition of cellular concrete has a certain threshold Aluminium beyond which provides no relief benefits. Based on these results, the cellular concrete made from sand dune can be classified as light structural concrete with insulation suitable for very hot and arid environment of our region power.

  20. Room temperature alcohol sensing by oxygen vacancy controlled TiO{sub 2} nanotube array

    Energy Technology Data Exchange (ETDEWEB)

    Hazra, A.; Dutta, K.; Bhowmik, B.; Bhattacharyya, P., E-mail: pb-etc-besu@yahoo.com [Nano-Thin Films and Solid State Gas Sensor Devices Laboratory, Department of Electronics and Telecommunication Engineering, Indian Institute of Engineering Science and Technology (IIEST), Shibpur, Howrah (India); Chattopadhyay, P. P. [Department of Metallurgy and Materials Engineering, Indian Institute of Engineering Science and Technology (IIEST), Shibpur, Howrah (India)

    2014-08-25

    Oxygen vacancy (OV) controlled TiO{sub 2} nanotubes, having diameters of 50–70 nm and lengths of 200–250 nm, were synthesized by electrochemical anodization in the mixed electrolyte comprising NH{sub 4}F and ethylene glycol with selective H{sub 2}O content. The structural evolution of TiO{sub 2} nanoforms has been studied by field emission scanning electron microscopy. Variation in the formation of OVs with the variation of the structure of TiO{sub 2} nanoforms has been evaluated by photoluminescence and X-ray photoelectron spectroscopy. The sensor characteristics were correlated to the variation of the amount of induced OVs in the nanotubes. The efficient room temperature sensing achieved by the control of OVs of TiO{sub 2} nanotube array has paved the way for developing fast responding alcohol sensor with corresponding response magnitude of 60.2%, 45.3%, and 36.5% towards methanol, ethanol, and 2-propanol, respectively.

  1. The negatively charged nitrogen-vacancy centre in diamond: the electronic solution

    Energy Technology Data Exchange (ETDEWEB)

    Doherty, M W; Hollenberg, L C L [School of Physics, University of Melbourne, Melbourne, Victoria 3010 (Australia); Manson, N B [Laser Physics Centre, Research School of Physics and Engineering, Australian National University, Canberra, Australian Capital Territory 0200 (Australia); Delaney, P, E-mail: marcuswd@unimelb.edu.au [School of Mathematics and Physics, Queen' s University Belfast, Belfast BT7 1NN (United Kingdom)

    2011-02-15

    The negatively charged nitrogen-vacancy centre is a unique defect in diamond that possesses properties highly suited to many applications, including quantum information processing, quantum metrology and biolabelling. Although the unique properties of the centre have been extensively documented and utilized, a detailed understanding of the physics of the centre has not yet been achieved. Indeed, there persist a number of points of contention regarding the electronic structure of the centre, such as the ordering of the dark intermediate singlet states. Without a detailed model of the centre's electronic structure, the understanding of the system's unique dynamical properties cannot effectively progress. In this work, the molecular model of the defect centre is fully developed to provide a self-consistent model of the complete electronic structure of the centre. The application of the model to describe the effects of electric, magnetic and strain interactions, as well as the variation of the centre's fine structure with temperature, provides an invaluable tool to those studying the centre and a means of designing future empirical and ab initio studies of this important defect.

  2. The negatively charged nitrogen-vacancy centre in diamond: the electronic solution

    International Nuclear Information System (INIS)

    Doherty, M W; Hollenberg, L C L; Manson, N B; Delaney, P

    2011-01-01

    The negatively charged nitrogen-vacancy centre is a unique defect in diamond that possesses properties highly suited to many applications, including quantum information processing, quantum metrology and biolabelling. Although the unique properties of the centre have been extensively documented and utilized, a detailed understanding of the physics of the centre has not yet been achieved. Indeed, there persist a number of points of contention regarding the electronic structure of the centre, such as the ordering of the dark intermediate singlet states. Without a detailed model of the centre's electronic structure, the understanding of the system's unique dynamical properties cannot effectively progress. In this work, the molecular model of the defect centre is fully developed to provide a self-consistent model of the complete electronic structure of the centre. The application of the model to describe the effects of electric, magnetic and strain interactions, as well as the variation of the centre's fine structure with temperature, provides an invaluable tool to those studying the centre and a means of designing future empirical and ab initio studies of this important defect.

  3. Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

    KAUST Repository

    Salawu, Omotayo Akande

    2016-09-29

    Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.

  4. 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.

  5. 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.

  6. 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.

  7. 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

  8. Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments

    KAUST Repository

    Salawu, Omotayo Akande; Chroneos, Alexander; Vasilopoulou, Maria; Kennou, Stella; Schwingenschlö gl, Udo

    2016-01-01

    Molybdenum oxide (MoO3) is an important material that is being considered for numerous technological applications, including catalysis and electrochromism. In the present study, we apply hybrid density functional theory to investigate O and Mo vacancies in the orthorhombic phase. We determine the vacancy formation energies of different defect sites as functions of the electron chemical potential, addressing different charge states. In addition, we investigate the consequences of defects for the material properties. Ultraviolet photoemission spectroscopy is employed to study the valence band of stoichiometric and O defective MoO3. We show that O vacancies result in occupied in-gap states.

  9. Generation of Nitrogen-Vacancy Centers in Diamond with Ion Implantation

    International Nuclear Information System (INIS)

    Cui Jin-Ming; Chen Xiang-Dong; Gong Zhao-Jun; Sun Fang-Wen; Han Zheng-Fu; Guo Guang-Can; Fan Le-Le; Zou Chong-Wen

    2012-01-01

    Nitrogen-vacancy defect color centers are created in a high purity single crystal diamond by nitrogen-ion implantation. Both optical spectrum and optically detected magnetic resonance are measured for these artificial quantum emitters. Moreover, with a suitable mask, a lattice composed of nitrogen-vacancy centers is fabricated. Rabi oscillation driven by micro-waves is carried out to show the quality of the ion implantation and potential in quantum manipulation. Along with compatible standard lithography, such an implantation technique shows high potential in future to make structures with nitrogen-vacancy centers for diamond photonics and integrated photonic quantum chip

  10. Vacancy complexes in carbon and boron nitride nanotubes

    CSIR Research Space (South Africa)

    Mashapa, MG

    2012-10-01

    Full Text Available stream_source_info Mashapa3_2012_ABSTRACT ONLY.pdf.txt stream_content_type text/plain stream_size 1633 Content-Encoding ISO-8859-1 stream_name Mashapa3_2012_ABSTRACT ONLY.pdf.txt Content-Type text/plain; charset=ISO-8859...

  11. Effects of Organomontmorillonite Content on Morphology and Mechanical and Thermal Properties of Poly(2,6-dimethyl-1,4-phenylene oxide/Polyamide-66 Nanocomposites

    Directory of Open Access Journals (Sweden)

    Kunxiao Yang

    2016-01-01

    Full Text Available The nanocomposites consisting of polymer matrix and nanofiller have attracted great attention because of the improved physical properties. In this paper, organomontmorillonite (OMMT was introduced into poly(2,6-dimethyl-1,4-phenylene oxide grafted maleic anhydride (PPO-g-MA compatibilized poly(2,6-dimethyl-1,4-phenylene oxide/polyamide-66 (PPO/PA66 blends by melt extrusion. The morphology of PPO/PA66 nanocomposites with different amounts of OMMT was investigated using transmission electron microscopy (TEM, wide-angle X-ray diffraction (WAXD, and scanning electron microscopy (SEM. The OMMT platelets exhibited an exfoliated structure in the PA66 matrix and an intercalated structure on the surface of PPO domains at low OMMT loading (2 phr. However, the exfoliated platelets in matrix were found to transform into intercalated stacks by adding 6 phr of OMMT. The mechanical properties and thermal stability were significantly improved with the coexistence of exfoliated and intercalated OMMT at low OMMT loading (2–4 phr. The exfoliated OMMT platelets imposed a confinement effect on the macromolecular chains and thereby increased the storage modulus and complex viscosity of nanocomposites.

  12. Determination of boron content and isotopic composition in gypsum by inductively coupled plasma optical emission spectroscopy and positive thermal ionization mass spectrometry using phase transformation.

    Science.gov (United States)

    Ma, Yun-Qi; Peng, Zhang-Kuang; Yang, Jian; Xiao, Ying-Kai; Zhang, Yan-Ling

    2017-12-01

    As a stable isotope, boron plays an important role in hydrogeology, environmental geochemistry, ore deposit geochemistry and marine paleoclimatology. However, there is no report of boron isotopic composition in gypsum. This is mainly confined to complete dissolution of Gypsum by water or acid. In this study, gypsum was converted to calcium carbonate (CaCO 3 ) with ammonium bicarbonate(NH 4 HCO 3 ) by two steps at 50°C. In every step, the mass ratio of NH 4 HCO 3 /CaSO 4 ·2H 2 O was twice, and conversion rate reached more than 98%. Converted CaCO 3 was totally dissolved with hydrochloric acid (the dissolution rate was over 99%). In order to overcome the difficulties of the matrix interference and the detection limit of Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES), we use Amberlite IRA 743 resin to purify and enrichment the boron at first, then eluting boron from the resin with 10mL 0.1mol/L hydrochloric acid at 75°C. The boron isotopic composition of natural gypsum samples was determined using positive thermal ionization mass spectrometry (P-TIMS). The boron isotopic composition of gypsum may be an excellent indicator for the formation environment. Copyright © 2017 Elsevier B.V. All rights reserved.

  13. 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.

  14. 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

  15. 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.

  16. Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study

    Directory of Open Access Journals (Sweden)

    Bi-Ru Wu

    2014-08-01

    Full Text Available We investigated a variety of configurations of hydrogen-vacancy chains in graphane by first-principles density functional calculation. We found that graphane with two zigzag H-vacancy chains segregated by one or more H chain is generally a nonmagnetic conductor or has a negligible band gap. However, the same structure is turned into a semiconductor and generates a magnetic moment if either one or both of the vacancy chains are blocked by isolated H atoms. If H-vacancy chains are continuously distributed, the structure is similar to a zigzag graphene nanoribbon embedded in graphane. It was also found that the embedded zigzag graphene nanoribbon is antiferromagnetic, and isolated H atoms left in the 2-chain nanoribbon can tune the band gap and generate net magnetic moments. Similar effects are also obtained if bare carbon atoms are present outside the nanoribbon. These results are useful for designing graphene-based nanoelectronic circuits.

  17. Dynamics of ordering processes in annealed dilute systems: Island formation, vacancies at domain boundaries, and compactification

    DEFF Research Database (Denmark)

    Shah, Peter Jivan; Mouritsen, Ole G.

    1990-01-01

    The dynamics of the ordering processes in two-dimensional lattice models with annealed vacancies and nonconserved order parameter is studied as a function of temperature and vacancy concentration by means of Monte Carlo temperature-quenching simulations. The models are Ising antiferromagnets...... with couplings leading to twofold-degenerate as well as fourfold-degenerate ordering. The models are quenched into a phase-separation region, which makes it possible for both types of ordering to observe the following scenario of ordering processes: (i) early-time nucleation and growth of ordered domains, (ii......) intermediate-time trapping of the mobile vacancies at the domain boundaries, and (iii) late-time diffusion of vacancies along the domain-boundary network towards the surface. In the case of high dilution, the ordering processes correspond to early-time island formation and late-time coarsening...

  18. EnviroAtlas - Residential vacancy rate by Census Tract for the Conterminous United States

    Data.gov (United States)

    U.S. Environmental Protection Agency — This EnviroAtlas dataset portrays the vacancy rate for residential addresses for each Census Tract for each year from 2010-2014. Vacant buildings are included if...

  19. EnviroAtlas - Business vacancy rate by Census Tract for the Conterminous United States

    Data.gov (United States)

    U.S. Environmental Protection Agency — This EnviroAtlas dataset portrays the vacancy rate for business addresses for each Census Tract for each year from 2010-2014. Vacant buildings are included if they...

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

    International Nuclear Information System (INIS)

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

    1978-01-01

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

  1. The influence of excess vacancy generation on the diffusion of ion implanted phosphorus into silicon

    International Nuclear Information System (INIS)

    Bakowski, A.

    1985-01-01

    The diffusion of ion implanted phosphorus in silicon has been studied. It was found that the diffusion coefficient is not only dependent on the phosphorus surface concentration (the concentration effect) but also on the conditions at the silicon surface (the surface effect). The phosphorus diffusion coefficient is considerably lower when the silicon surface during annealing is covered with a CVD oxide layer. It is suggested that excess vacancies generated at the surface are reponsible for both the concentration and surface effects. Enhanced phosphorus diffusion is attributed to the disturbance of thermodynamic equilibrium in the crystal through phosphorus-vacancy part formation by vacancies introduced into silicon at the surface. On the basis of the data presented, it can be concluded that two mechanisms for excess vacancy generation are involved. Assuming that phosphorus diffuses via E-centers, calculations of the concentration profiles and the diffusion coefficient were performed for different concentrations and surface conditions. (orig.)

  2. Fast nanoscale addressability of nitrogen-vacancy spins via coupling to a dynamic ferromagnetic vortex

    Science.gov (United States)

    Wolf, M. S.; Badea, R.; Berezovsky, J.

    2016-01-01

    The core of a ferromagnetic vortex domain creates a strong, localized magnetic field, which can be manipulated on nanosecond timescales, providing a platform for addressing and controlling individual nitrogen-vacancy centre spins in diamond at room temperature, with nanometre-scale resolution. Here, we show that the ferromagnetic vortex can be driven into proximity with a nitrogen-vacancy defect using small applied magnetic fields, inducing significant nitrogen-vacancy spin splitting. We also find that the magnetic field gradient produced by the vortex is sufficient to address spins separated by nanometre-length scales. By applying a microwave-frequency magnetic field, we drive both the vortex and the nitrogen-vacancy spins, resulting in enhanced coherent rotation of the spin state. Finally, we demonstrate that by driving the vortex on fast timescales, sequential addressing and coherent manipulation of spins is possible on ∼100 ns timescales. PMID:27296550

  3. 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)

  4. 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.

  5. 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.

  6. 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.

  7. Scheduling with Group Dynamics: a Multi-Robot Task Allocation Algorithm based on Vacancy Chains

    National Research Council Canada - National Science Library

    Dahl, Torbjorn S; Mataric, Maja J; Sukhatme, Gaurav S

    2002-01-01

    .... We present a multi-robot task allocation algorithm that is sensitive to group dynamics. Our algorithm is based on vacancy chains, a resource distribution process common in human and animal societies...

  8. 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.

  9. 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.

  10. Manipulation of the magnetic properties in Er{sub 1−x}Co{sub 2} compounds by atomic vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Zou, Jun-Ding, E-mail: zoujd@zju.edu.cn [School of Materials Science and Engineering, State Key Laboratory of Silicon Materials, Key Laboratory of Novel Materials for Information Technology of Zhejiang Province, Zhejiang University, Hangzhou, Zhejiang 310027 (China); Yan, Mi, E-mail: mse_yanmi@zju.edu.cn [School of Materials Science and Engineering, State Key Laboratory of Silicon Materials, Key Laboratory of Novel Materials for Information Technology of Zhejiang Province, Zhejiang University, Hangzhou, Zhejiang 310027 (China); Yao, Jin-Lei [Research Center for Solid State Physics and Materials, School of Mathematics and Physics, Suzhou University of Science and Technology, Suzhou 215009 (China)

    2015-05-25

    Highlights: • The nonstoichiometric Er{sub 1−x}Co{sub 2} compounds are identified. • Er atomic vacancies lead to the volume contracting by 0.37% and enhance T{sub C} by 44%. • The anomalous susceptibility behavior is not exact the same with the Griffiths phase. • The refrigerant capacity of Er{sub 0.97}Co{sub 2} increases from 152 J/kg to 158 J/kg. - Abstract: ErCo{sub 2} compound is a well-known magnetocaloric material which shows giant magnetocaloric effect in the vicinity of first-order phase transition. We demonstrate a new way of fine tuning its crystal structure and magnetic properties. Er atomic vacancies are introduced in order to manipulate the local atomic environment, the phase transition characteristics, and the magnetocaloric effect as well. Er{sub 1−x}Co{sub 2} can be stable over a narrow homogenous range, and maintain the cubic structure. The Bragg peaks shift upward to higher angles, and the unit cell volume contracts with reduction of the Er content. The Curie temperatures in low magnetic field increase from 32 K (ErCo{sub 2}) to 46 K (Er{sub 0.97}Co{sub 2}), and linearly change with the magnetic field in nearly same slope. Er{sub 1−x}Co{sub 2} compounds exhibit anomalous susceptibility behaviors in the paramagnetic state, and deviate from the Curie–Weiss law at around 100 K. The temperature range of anomalous susceptibility behaviors also move upward to higher temperature with reduction of Er content. Er{sub 1−x}Co{sub 2} compounds also show anomalous coercivity behavior in the vicinity of phase transition. Er{sub 1−x}Co{sub 2} compounds exhibit large magnetocaloric effect and good refrigerant capacity in the vicinity of ferrimagnetic–paramagnetic phase transition.

  11. 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...

  12. Vacancy clustering behavior in hydrogen-charged martensitic steel AISI 410 under tensile deformation

    International Nuclear Information System (INIS)

    Sugita, K; Mutou, Y; Shirai, Y

    2016-01-01

    The formation and accumulation of defects under tensile deformation of hydrogen- charged AISI 410 martensitic steels were investigated by using positron lifetime spectroscopy. During the deformation process, dislocations and vacancy-clusters were introduced and increased with increasing strains. Between hydrogen-charged and uncharged samples with the same tensile strains there was no significant difference in the dislocation density and monovacancy equivalent vacancy density. (paper)

  13. 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.

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

    Science.gov (United States)

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

    2018-04-01

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

  15. 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.

  16. Theoretical study on magnetism induced by H vacancy in isolated Alq3 and Gaq3 molecules

    Science.gov (United States)

    Ju, Lin; Xu, Tongshuai; Zhang, Yongjia; Sun, Li

    2017-10-01

    The magnetism induced by H vacancy in isolated Alq3 and Gaq3 molecules has been studied based on density functional theory. The isolated stoichiometric Alq3 and Gaq3 molecules are non-magnetic. With an H vacancy, both Alq3 and Gaq3 molecules could show magnetism, which are mainly due to the polarization of the C 2p electrons and the magnetic moments are mainly distributed at most nearby C atoms of H vacancies. This is because the unpaired electron on the C atom appears, when the H atom nearby is removed. Six cases of the H vacancy introduced in the Alq3 and Gaq3 molecules are considered, respectively. By comparing the relative defect formation energy, the V H3 vacancy is most likely to appear in the two kinds of molecules. In addition, for the ground state configuration of isolated Alq3 and Gaq3 molecules with two H vacancies, the energy of the ferromagnetic state is lower than that of the antiferromagnetic state, which means that the ferromagnetic state is stable. The ferromagnetic mechanism can be explained by the Heisenberg direct exchange interaction between two the polarized C atoms. Our work opens a new way to synthesize organic magnetic materials and perfects the theory of organic ferromagnetism by introducing the d 0 ferromagnetism.

  17. Inhomogeneous Oxygen Vacancy Distribution in Semiconductor Gas Sensors: Formation, Migration and Determination on Gas Sensing Characteristics

    Directory of Open Access Journals (Sweden)

    Jianqiao Liu

    2017-08-01

    Full Text Available The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migration of the oxygen defects in semiconductor grains. A model of the gradient-distributed oxygen vacancy was proposed based on the effects of cooling rate and re-annealing on semiconductive thin films. The model established the diffusion equations of oxygen vacancy according to the defect kinetics of diffusion and exclusion. We described that the steady-state and transient-state oxygen vacancy distributions, which were used to calculate the gas-sensing characteristics of the sensor resistance and response to reducing gases under two different conditions. The gradient-distributed oxygen vacancy model had the applications in simulating the sensor performances, such as the power law, the grain size effect and the effect of depletion layer width.

  18. 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.

  19. The Effect of Acceptor and Donor Doping on Oxygen Vacancy Concentrations in Lead Zirconate Titanate (PZT).

    Science.gov (United States)

    Slouka, Christoph; Kainz, Theresa; Navickas, Edvinas; Walch, Gregor; Hutter, Herbert; Reichmann, Klaus; Fleig, Jürgen

    2016-11-22

    The different properties of acceptor-doped (hard) and donor-doped (soft) lead zirconate titanate (PZT) ceramics are often attributed to different amounts of oxygen vacancies introduced by the dopant. Acceptor doping is believed to cause high oxygen vacancy concentrations, while donors are expected to strongly suppress their amount. In this study, La 3+ donor-doped, Fe 3+ acceptor-doped and La 3+ /Fe 3+ -co-doped PZT samples were investigated by oxygen tracer exchange and electrochemical impedance spectroscopy in order to analyse the effect of doping on oxygen vacancy concentrations. Relative changes in the tracer diffusion coefficients for different doping and quantitative relations between defect concentrations allowed estimates of oxygen vacancy concentrations. Donor doping does not completely suppress the formation of oxygen vacancies; rather, it concentrates them in the grain boundary region. Acceptor doping enhances the amount of oxygen vacancies but estimates suggest that bulk concentrations are still in the ppm range, even for 1% acceptor doping. Trapped holes might thus considerably contribute to the charge balancing of the acceptor dopants. This could also be of relevance in understanding the properties of hard and soft PZT.

  20. The Effect of Acceptor and Donor Doping on Oxygen Vacancy Concentrations in Lead Zirconate Titanate (PZT

    Directory of Open Access Journals (Sweden)

    Christoph Slouka

    2016-11-01

    Full Text Available The different properties of acceptor-doped (hard and donor-doped (soft lead zirconate titanate (PZT ceramics are often attributed to different amounts of oxygen vacancies introduced by the dopant. Acceptor doping is believed to cause high oxygen vacancy concentrations, while donors are expected to strongly suppress their amount. In this study, La3+ donor-doped, Fe3+ acceptor-doped and La3+/Fe3+-co-doped PZT samples were investigated by oxygen tracer exchange and electrochemical impedance spectroscopy in order to analyse the effect of doping on oxygen vacancy concentrations. Relative changes in the tracer diffusion coefficients for different doping and quantitative relations between defect concentrations allowed estimates of oxygen vacancy concentrations. Donor doping does not completely suppress the formation of oxygen vacancies; rather, it concentrates them in the grain boundary region. Acceptor doping enhances the amount of oxygen vacancies but estimates suggest that bulk concentrations are still in the ppm range, even for 1% acceptor doping. Trapped holes might thus considerably contribute to the charge balancing of the acceptor dopants. This could also be of relevance in understanding the properties of hard and soft PZT.

  1. Inhomogeneous Oxygen Vacancy Distribution in Semiconductor Gas Sensors: Formation, Migration and Determination on Gas Sensing Characteristics.

    Science.gov (United States)

    Liu, Jianqiao; Gao, Yinglin; Wu, Xu; Jin, Guohua; Zhai, Zhaoxia; Liu, Huan

    2017-08-10

    The density of oxygen vacancies in semiconductor gas sensors was often assumed to be identical throughout the grain in the numerical discussion of the gas-sensing mechanism of the devices. In contrast, the actual devices had grains with inhomogeneous distribution of oxygen vacancy under non-ideal conditions. This conflict between reality and discussion drove us to study the formation and migration of the oxygen defects in semiconductor grains. A model of the gradient-distributed oxygen vacancy was proposed based on the effects of cooling rate and re-annealing on semiconductive thin films. The model established the diffusion equations of oxygen vacancy according to the defect kinetics of diffusion and exclusion. We described that the steady-state and transient-state oxygen vacancy distributions, which were used to calculate the gas-sensing characteristics of the sensor resistance and response to reducing gases under two different conditions. The gradient-distributed oxygen vacancy model had the applications in simulating the sensor performances, such as the power law, the grain size effect and the effect of depletion layer width.

  2. 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.

  3. 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.

  4. Numerical Analyses of the Non-Newtonian Flow Performance and Thermal Effect on a Bearing Coated with a High Tin Content

    Directory of Open Access Journals (Sweden)

    K. Mehala

    2016-12-01

    Full Text Available The hydrodynamic bearings are stressed by severe workings conditions, such as speed, load, and the oil will be increasingly solicit by pressure and shear. The Newtonian behavior is far from being awarded in this case, the most loaded bearings operating at very high speeds; the shear rate of the oil is of higher order. A numerical analysis of the behavior of non-Newtonian fluid for plain cylindrical journal bearing finite dimension coated with antifriction material with a high tin content, for to facilitate the accommodation of the surfaces and save the silk of the shaft in the case of a contact. this analyses is implemented using the code-ANSYS CFX, by solving the energy equation with the finite difference method, considering that laminar regime and the fluid is non Newtonian by using the power law Ostwald model, the coefficient n is equal to 1.25 and for different model such as Bingham, cross and Hereshek-Bulkley model. This study aims to better predict the non-Newtonian behavior of the oil film in bearings operating under more severe conditions. The purpose conducted during this study is to predict the effect of non-Newtonian behavior of the film; the journal bearing operating under severe conditions, the speed of rotation varies from 1000 to 9000 rpm and the bearing working under radial load 2 to 10 kN. Temperature and the pressure within the fluid film assumed non-Newtonian are high, with a coefficient n greater than 1 that is to say for viscoelastic fluids.

  5. 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

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

    Science.gov (United States)

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

    2016-01-01

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

  7. Introduction of oxygen vacancies and fluorine into TiO2 nanoparticles by co-milling with PTFE

    International Nuclear Information System (INIS)

    Senna, Mamoru; Šepelák, Vladimir; Shi, Jianmin; Bauer, Benjamin; Feldhoff, Armin; Laporte, Vincent; Becker, Klaus-Dieter

    2012-01-01

    Solid-state processes of introducing oxygen vacancies and transference of fluorine to n-TiO 2 nanoparticles by co-milling with poly(tetrafluoroethylene) (PTFE) powder were examined by diffuse reflectance spectroscopy (DRS) of UV, visual, near- and mid-IR regions, thermal analyses (TG-DTA), energy-dispersive X-ray spectroscopy (EDXS), X-ray photoelectron spectroscopy (XPS), high-resolution transmission electron microscopy (HRTEM) and X-ray diffraction (XRD). The broad absorption peak at around 8800 cm −1 (1140 nm) was attributed to the change in the electronic states, viz. electrons trapped at the oxygen vacancies (Vo) and d–d transitions of titanium ions. Incorporation of fluorine into n-TiO 2 was concentrated at the near surface region and amounted to ca. 40 at% of the total fluorine in PTFE, after co-milling for 3 h, as confirmed by the F1s XPS spectrum. The overall atomic ratio, F/Ti, determined by EDXS was 0.294. By combining these analytical results, a mechanism of the present solid state processes at the boundary between PTFE and n-TiO 2 was proposed. The entire process is triggered by the partial oxidative decomposition of PTFE. This is accompanied by the abstraction of oxygen atoms from the n-TiO 2 lattices. Loss of the oxygen atoms results in the formation of the diverse states of locally distorted coordination units of titania, i.e. TiO 6−n Vo n , located at the near surface region. This leads subsequent partial ligand exchange between F and O, to incorporate fluorine preferentially to the near surface region of n-TiO 2 particles, where local non-crystalline states predominate. - Graphical abstract: Scheme of the reaction processes: (a) pristine mixture, (b) oxygen abstraction from TiO 2 and (c) fluorine migration from PTFE to TiO 2 . Highlights: Transfer of fluorine from PTFE to n-TiO 2 in a dry solid state process was confirmed. ► 40% of F in PTFE was incorporated to the near surface region of n-TiO 2 nanoparticles. ► The transfer process is

  8. 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.

  9. Constitutional and thermal point defects in B2 NiAl

    DEFF Research Database (Denmark)

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

    2000-01-01

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

  10. 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

  11. 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.

  12. 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

  13. 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.

  14. Teaching Vacancies and Difficult-to-Staff Teaching Positions in Public Schools. Stats in Brief. NCES 2015-065

    Science.gov (United States)

    Malkus, Nat; Hoyer, Kathleen Mulvaney; Sparks, Dinah

    2015-01-01

    This brief investigates teaching vacancies and difficult-to-staff teaching positions (i.e., positions for which the principals reported that it was very difficult to fill a vacancy or that they could not fill a vacancy in a specific subject area) in public schools in four school years (1999-2000, 2003-04, 2007-08, and 2011-12). This Statistics in…

  15. Magnetometry with Ensembles of Nitrogen Vacancy Centers in Bulk Diamond

    Science.gov (United States)

    2015-10-23

    the ESR curve. Any frequency components of the photodetector signal which are not close to the reference frequency, are filtered out. This mitigates ...indicating that we have not yet run up against thermal or flicker noise for these time scales. 5.3 Details of frequency modulation circuit In order

  16. Formation and Migration of Oxygen Vacancies in SrCoO3 and their effect on Oxygen Evolution Reactions

    KAUST Repository

    Tahini, Hassan A.

    2016-07-18

    Perovskite SrCoO3 is a potentially useful material for promoting the electrocatalytic oxygen evolution reaction, with high activities predicted theoretically and observed experimentally for closely related doped perovskite materials. However, complete stoichiometric oxidation is very difficult to realize experimentally – in almost all cases there are significant fractions of oxygen vacancies present. Here, using first principles calculations we study oxygen vacancies in perovskite SrCoO3 from thermodynamic, electronic and kinetic points of view. We find that an oxygen vacancy donates two electrons to neighboring Co sites in the form of localized charge. The formation energy of a single vacancy is very low and estimated to be 1.26 eV in the dilute limit. We find that a vacancy is quite mobile with a migration energy of ~0.5 eV. Moreover, we predict that oxygen vacancies exhibit a tendency towards clustering which is in accordance with the material’s ability to form a variety of oxygen-deficient structures. These vacancies have a profound effect on the material’s ability to facilitate OER, increasing the overpotential from ~0.3 V for the perfect material to ~0.7 for defective surfaces. A moderate compressive biaxial strain (2%) is predicted here to increase the surface oxygen vacancy formation energy by ca. 30%, thus reducing the concentration of surface vacancies and thereby preserving the OER activity of the material.

  17. Formation and Migration of Oxygen Vacancies in SrCoO3 and their effect on Oxygen Evolution Reactions

    KAUST Repository

    Tahini, Hassan A.; Tan, Xin; Schwingenschlö gl, Udo; Smith, Sean C.

    2016-01-01

    Perovskite SrCoO3 is a potentially useful material for promoting the electrocatalytic oxygen evolution reaction, with high activities predicted theoretically and observed experimentally for closely related doped perovskite materials. However, complete stoichiometric oxidation is very difficult to realize experimentally – in almost all cases there are significant fractions of oxygen vacancies present. Here, using first principles calculations we study oxygen vacancies in perovskite SrCoO3 from thermodynamic, electronic and kinetic points of view. We find that an oxygen vacancy donates two electrons to neighboring Co sites in the form of localized charge. The formation energy of a single vacancy is very low and estimated to be 1.26 eV in the dilute limit. We find that a vacancy is quite mobile with a migration energy of ~0.5 eV. Moreover, we predict that oxygen vacancies exhibit a tendency towards clustering which is in accordance with the material’s ability to form a variety of oxygen-deficient structures. These vacancies have a profound effect on the material’s ability to facilitate OER, increasing the overpotential from ~0.3 V for the perfect material to ~0.7 for defective surfaces. A moderate compressive biaxial strain (2%) is predicted here to increase the surface oxygen vacancy formation energy by ca. 30%, thus reducing the concentration of surface vacancies and thereby preserving the OER activity of the material.

  18. High dielectric permittivity and improved mechanical and thermal properties of poly(vinylidene fluoride) composites with low carbon nanotube content: effect of composite processing on phase behavior and dielectric properties.

    Science.gov (United States)

    Kumar, G Sudheer; Vishnupriya, D; Chary, K Suresh; Patro, T Umasankar

    2016-09-23

    The composite processing technique and nanofiller concentration and its functionalization significantly alter the properties of polymer nanocomposites. To realize this, multi-walled carbon nanotubes (CNT) were dispersed in a poly(vinylidene fluoride) (PVDF) matrix at carefully selected CNT concentrations by two illustrious methods, such as solution-cast and melt-mixing. Notwithstanding the processing method, CNTs induced predominantly the γ-phase in PVDF, instead of the commonly obtained β-phase upon nanofiller incorporation, and imparted significant improvements in dielectric properties. Acid-treatment of CNT improved its dispersion and interfacial adhesion significantly with PVDF, and induced a higher γ-phase content and better dielectric properties in PVDF as compared to pristine CNT. Further, the γ-phase content was found to be higher in solution-cast composites than that in melt-mixed counterparts, most likely due to solvent-induced crystallization in a controlled environment and slow solvent evaporation in the former case. However, interestingly, the melt-mixed composites showed a significantly higher dielectric constant at the onset of the CNT networked-structure as compared to the solution-cast composites. This suggests the possible role of CNT breakage during melt-mixing, which might lead to higher space-charge polarization at the polymer-CNT interface, and in turn an increased number of pseudo-microcapacitors in these composites than the solution-cast counterparts. Notably, PVDF with 0.13 vol% (volume fraction, f c  = 0.0013) of acid-treated CNTs, prepared by melt-mixing, displayed the relative permittivity of ∼217 and capacitance of ∼5430 pF, loss tangent of ∼0.4 at 1 kHz and an unprecedented figure of merit of ∼10(5). We suggest a simple hypothesis for the γ-phase formation and evolution of the high dielectric constant in these composites. Further, the high-dielectric composite film showed marked improvements in mechanical and thermal

  19. Annihilation momentum density of positrons trapped at vacancy-type defects in metals and alloys

    International Nuclear Information System (INIS)

    Bansil, A.; Prasad, R.; Benedek, R.

    1988-01-01

    Positron annihilation, especially the angular correlation of annihilation radiation, is a powerful tool for investigating the electronic spectra of ordered as well as defected materials. The tendency of positrons to trap at vacancy-type defects should enable this technique to study the local environment of such defects. However, we need to develop a theoretical basis for calculating the two-photon annihilation momentum density rho/sub 2gamma/(p-vector). We have recently formulated and implemented a theory of rho/sub 2gamma/(p-vector) from vacancy-type defects in metals and alloys. This article gives an outline of our approach together with a few of our results. Section 2 summarizes the basic equations for evaluating rho/sub 2gamma/(p-vector). Our Green's function-based approach is nonperturbative and employs a realistic (one-particle) muffin-tin Hamiltonian for treating electrons and positrons. Section 3 presents and discusses rho/sub 2gamma/(p-vector) results for a mono-vacancy in Cu. We have neglected the effects of electron-positron correlations and of lattice distortion around the vacancy. Section 4 comments briefly on the question of treating defects such as divacancies and metal-impurity complexes in metals and alloys. Finally, in Section 5, we remark on the form of rho/sub 2gamma/(p-vector) for a mono-vacancy in jellium. 2 figs

  20. 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

  1. Anisotropic chemical strain in cubic ceria due to oxygen-vacancy-induced elastic dipoles.

    Science.gov (United States)

    Das, Tridip; Nicholas, Jason D; Sheldon, Brian W; Qi, Yue

    2018-06-06

    Accurate characterization of chemical strain is required to study a broad range of chemical-mechanical coupling phenomena. One of the most studied mechano-chemically active oxides, nonstoichiometric ceria (CeO2-δ), has only been described by a scalar chemical strain assuming isotropic deformation. However, combined density functional theory (DFT) calculations and elastic dipole tensor theory reveal that both the short-range bond distortions surrounding an oxygen-vacancy and the long-range chemical strain are anisotropic in cubic CeO2-δ. The origin of this anisotropy is the charge disproportionation between the four cerium atoms around each oxygen-vacancy (two become Ce3+ and two become Ce4+) when a neutral oxygen-vacancy is formed. Around the oxygen-vacancy, six of the Ce3+-O bonds elongate, one of the Ce3+-O bond shorten, and all seven of the Ce4+-O bonds shorten. Further, the average and maximum chemical strain values obtained through tensor analysis successfully bound the various experimental data. Lastly, the anisotropic, oxygen-vacancy-elastic-dipole induced chemical strain is polarizable, which provides a physical model for the giant electrostriction recently discovered in doped and non-doped CeO2-δ. Together, this work highlights the need to consider anisotropic tensors when calculating the chemical strain induced by dilute point defects in all materials, regardless of their symmetry.

  2. 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.

  3. Significant room-temperature ferromagnetism in porous ZnO films: The role of oxygen vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Xue; Liu, Huiyuan [College of Physics Science & Information Engineering, Hebei Normal University, Shijiazhuang 050024 (China); Key Laboratory of Advanced Films of Hebei Province, Shijiazhuang 050024 (China); Sun, Huiyuan, E-mail: huiyuansun@126.com [College of Physics Science & Information Engineering, Hebei Normal University, Shijiazhuang 050024 (China); Key Laboratory of Advanced Films of Hebei Province, Shijiazhuang 050024 (China); Liu, Lihu; Jia, Xiaoxuan [College of Physics Science & Information Engineering, Hebei Normal University, Shijiazhuang 050024 (China); Key Laboratory of Advanced Films of Hebei Province, Shijiazhuang 050024 (China)

    2015-10-15

    Graphical abstract: - Highlights: • Porous ZnO films were deposited on porous anodic alumina substrates. • Significant ferromagnetism (FM) has been observed in porous ZnO films (110 emu/cm{sup 3}). • The strong magnetic anisotropy was observed in the porous ZnO films. • The origin of FM is attributed to the oxygen vacancy with a local magnetic moment. - Abstract: Pure porous ZnO films were prepared by direct current reactive magnetron sputtering on porous anodic alumina substrates. Remarkably large room-temperature ferromagnetism was observed in the films. The highest saturation moment along the out-of-plane direction was about 110 emu/cm{sup 3}. Experimental and theoretical results suggested that the oxygen vacancies and the unique porous structure of the films are responsible for the large ferromagnetism. There are two modes of coupling between oxygen vacancies in the porous ZnO films: (i) exchange interactions directly between the oxygen vacancies and (ii) with the mediation of conduction electrons. In addition, it was found that the magnetic moment of ZnO films can be changed by tuning the concentration of oxygen vacancies. These observations may be useful in the development of ZnO-based spintronics devices.

  4. 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.

  5. On the role of Mn(IV) vacancies in the photoreductive dissolution of hexagonal birnessite

    Energy Technology Data Exchange (ETDEWEB)

    Kwon, K.D.; Refson, K.; Sposito, G.

    2009-06-01

    Photoreductive dissolution of layer type Mn(IV) oxides (birnessite) under sunlight illumination to form soluble Mn(II) has been observed in both field and laboratory settings, leading to a consensus that this process is a key driver of the biogeochemical cycling of Mn in the euphotic zones of marine and freshwater ecosystems. However, the underlying mechanisms for the process remain unknown, although they have been linked to the semiconducting characteristics of hexagonal birnessite, the ubiquitous Mn(IV) oxide produced mainly by bacterial oxidation of soluble Mn(II). One of the universal properties of this biogenic mineral is the presence of Mn(IV) vacancies, long-identified as strong adsorption sites for metal cations. In this paper, the possible role of Mn vacancies in photoreductive dissolution is investigated theoretically using quantum mechanical calculations based on spin-polarized density functional theory (DFT). Our DFT study demonstrates unequivocally that Mn vacancies significantly reduce the band-gap energy for hexagonal birnessite relative to a hypothetical vacancy-free MnO{sub 2} and thus would increase the concentration of photo-induced electrons available for Mn(IV) reduction upon illumination of the mineral by sunlight. Calculations of the charge distribution in the presence of vacancies, although not fully conclusive, show a clear separation of photo-induced electrons and holes, implying a slow recombination of these charge-carriers that facilitates the two-electron reduction of Mn(IV) to Mn(II).

  6. 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

  7. Effect of random vacancies on the electronic properties of graphene and T graphene: a theoretical approach

    Science.gov (United States)

    Sadhukhan, B.; Nayak, A.; Mookerjee, A.

    2017-12-01

    In this communication we present together four distinct techniques for the study of electronic structure of solids: the tight-binding linear muffin-tin orbitals, the real space and augmented space recursions and the modified exchange-correlation. Using this we investigate the effect of random vacancies on the electronic properties of the carbon hexagonal allotrope, graphene, and the non-hexagonal allotrope, planar T graphene. We have inserted random vacancies at different concentrations, to simulate disorder in pristine graphene and planar T graphene sheets. The resulting disorder, both on-site (diagonal disorder) as well as in the hopping integrals (off-diagonal disorder), introduces sharp peaks in the vicinity of the Dirac point built up from localized states for both hexagonal and non-hexagonal structures. These peaks become resonances with increasing vacancy concentration. We find that in presence of vacancies, graphene-like linear dispersion appears in planar T graphene and the cross points form a loop in the first Brillouin zone similar to buckled T graphene that originates from π and π* bands without regular hexagonal symmetry. We also calculate the single-particle relaxation time, τ (ěc {q}) of ěc {q} labeled quantum electronic states which originates from scattering due to presence of vacancies, causing quantum level broadening.

  8. 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.

  9. 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

  10. Thermal buckling behavior of defective CNTs under pre-load: A molecular dynamics study.

    Science.gov (United States)

    Mehralian, Fahimeh; Tadi Beni, Yaghoub; Kiani, Yaser

    2017-05-01

    Current study is concentrated on the extraordinary properties of defective carbon nanotubes (CNTs). The role of vacancy defects in thermal buckling response of precompressed CNTs is explored via molecular dynamics (MD) simulations. Defective CNTs are initially compressed at a certain ratio of their critical buckling strain and then undergo a uniform temperature rise. Comprehensive study is implemented on both armchair and zigzag CNTs with different vacancy defects including monovacancy, symmetric bivacancy and asymmetric bivacancy. The results reveal that defects have a pronounced impact on the buckling behavior of CNTs; interestingly, defective CNTs under compressive pre-load show higher resistance to thermal buckling than pristine ones. In the following, the buckling response of defective CNTs is shown to be dependent on the vacancy defects, location of defects and chirality. Copyright © 2017 Elsevier Inc. All rights reserved.

  11. 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.

  12. 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.

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

    International Nuclear Information System (INIS)

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

    2007-01-01

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

  14. Determination of the vacancy formation enthalpy in chromium by positron annihilation

    International Nuclear Information System (INIS)

    Loper, G.D.; Smedskjaer, L.C.; Chason, M.K.; Siegel, R.W.

    1985-01-01

    Doppler broadening of the positron annihilation lineshape in 99.99 at. % pure chromium was measured over the temperature range 296 to 2049 0 K. The chromium sample was encapsulated in sapphire owing to its high vapor pressure near melting. Saturation-like behavior of the lineshape was observed near the melting temperature (2130 0 K). A two-state trapping model fit to the data yielded a vacancy formation enthalpy of 2.0 +- 0.2 eV. This result is discussed in relation to extant empirical relations for vacancy migration and self-diffusion in metals and to data from previous self-diffusion and annealing experiments in chromium. It is concluded that the observed vacancy ensemble is unlikely to be responsible for the measured self-diffusion behavior. The implications of the present results in terms of our understanding of mechanisms for self-diffusion in chromium and other refractory bcc metals are discussed

  15. Detection of the ODMR signal of a nitrogen vacancy centre in nanodiamond in propagating surface plasmons

    Science.gov (United States)

    Al-Baiaty, Zahraa; Cumming, Benjamin P.; Gan, Xiaosong; Gu, Min

    2018-02-01

    We demonstrate that the optically detected magnetic resonance (ODMR) signal of a nitrogen vacancy (NV) centre can be coupled to propagating surface plasmons for the detection of the NV centre spin states, and of external magnetic fields. By coupling the spin dependent luminescence signal of a NV centre in a nanodiamond (ND) to a chemically synthesized silver nanowire, we demonstrate the readout of the ODMR signal as a reduction in the surface plasmon polariton intensity, with improved contrast in comparison to the emission from the NV centre. Furthermore, on the application of a permanent magnetic field from zero to 13 G, we demonstrate that the Zeeman splitting of the magnetic spin states of the nitrogen vacancy centre ground states can also be detected in the coupled surface plasmons. This is an important step in the development of a compact on-chip information processing system utilizing the nitrogen vacancy in nanodiamond as an on-chip source with efficient magnetometry sensing properties.

  16. Oxygen-vacancy defects on BaTiO3 (001) surface: a quantum chemical study

    International Nuclear Information System (INIS)

    Duque, Carlos; Stashans, Arvids

    2003-01-01

    A quantum-chemical study of technologically important BaTiO 3 crystal and oxygen-vacancy defects on its (001) surface is reported in the present work. The computations are made using a quantum-chemical method developed for periodic systems (crystals), which is based on the Hartree-Fock theory. The atomic rearrangement due to the surface creation is obtained for a pure BaTiO 3 by means of the periodic large unit cell (LUC) model and using an automated geometry optimisation procedure. The same technique is employed to study the electronic and structural properties of the material due to the presence of an O vacancy and F centre (two electrons trapped in an oxygen vacancy). The computations are carried out for both cubic and tetragonal lattices

  17. 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...

  18. 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.

  19. 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)

  20. Physical and thermal behaviour of Sr-La-Al-B-Si based SOFC glass sealants as function of SrO content and B2O3/SiO2 ratio in the matrix

    Science.gov (United States)

    Ojha, Prasanta Kumar; Rath, S. K.; Chongdar, T. K.; Gokhale, N. M.; Kulkarni, A. R.

    2011-05-01

    A series of SOFC glass sealants with composition SrO (x), La2O3 (15), Al2O3 (15), B2O3 (40 - x), and SiO2 (30) [x = 10, 15, 20, 25 and 30] (wt.%) [SLABS] are investigated for their structure property correlations at different compositions. Quantitative Fourier transform infrared spectroscopy shows structural rigidity with increasing SrO content, as demonstrate by an increase in the Si-O-Si/O-Si-O bending and B-O-B stretching frequencies. The role of SrO as a modifier dominates the control of the structure and behaviour of glasses compared with the effect of network formers, i.e., the B2O3/SiO2 ratio. Consequent to the structural changes, increasing substitution of B2O3 by SrO the glasses causes increases in the density, glass transition temperature and dilatometric softening point. On the other hand, the crystallization temperatures show a decreasing trend and the coefficient of thermal expansion increases with increase in substitution.

  1. Effects of oxygen content and heating rate on phase transition behavior in Bi2(V0.95Ti0.05)O5.475-x

    International Nuclear Information System (INIS)

    Taninouchi, Yu-ki; Uda, Tetsuya; Ichitsubo, Tetsu; Awakura, Yasuhiro; Matsubara, Eiichiro

    2011-01-01

    Highlights: → Phase transition behavior of oxide-ion conductor Bi 2 (V 0.95 Ti 0.05 )O 5.475-x , which has various thermal histories and physical forms. → At the same heating rate of 10 K min -1 , Bi 2 (V 0.95 Ti 0.05 )O 5.475-x with less oxygen content exhibits transition from α f to β f at a higher temperature and the transition from β f to γ f at a lower temperature. → α f directly transformed to β f at fast heating rates. At a slower heating rate of 2 K min -1 , β f precipitated from α f due to the sufficient diffusion of Ti and oxygen vacancies. - Abstract: The phase transition behavior of oxide-ion conductor Bi 2 (V 0.95 Ti 0.05 )O 5.475-x , which has various thermal histories and sample forms, has been studied by means of differential scanning calorimetry. Thermogravimetric analysis revealed that the oxygen content per compositional formula varied with the applied thermal treatment, although no significant structural difference was observed by X-ray diffraction (XRD) analysis. The phase transition behavior from α f to β f and from β f to γ f , observed at a heating rate of 10 K min -1 , are markedly affected by the sample preparation. For example, the endothermic peak of the transition from α f to β f appeared at around 400 deg. C for quenched powder and at around 320 deg. C for powder cooled at 0.5 K min -1 . The trend of the transition temperatures can be qualitatively explained in terms of oxygen content, i.e., Bi 2 (V 0.95 Ti 0.05 )O 5.475-x with less oxygen content exhibits the transition from α f to β f at a higher temperature and the transition from β f to γ f at a lower temperature. We confirmed the two types of transition behavior from α f to β f depending on heating rate of DSC and high-temperature X-ray diffraction (HT-XRD) analysis. At rapid heating rates of 10 and 40 K min -1 , α f transformed to β f directly. Meanwhile, at a slow heating rate of 2 K min -1 , the β f precipitated from α f because slow heating

  2. Impact of vacancy-solute clusters on the aging of α-Fe solid solutions

    International Nuclear Information System (INIS)

    Schuler, Thomas

    2015-01-01

    Understanding and monitoring the aging of steels under vacancy supersaturation is a challenge of great practical interest for many industrial groups, and most of all for those related to nuclear energy. These steels always contain interstitial solutes, either as alloying elements or as impurities, and vacancies (V) that are equilibrium structural defects of materials. We have chosen the Fe-V -X system (X = C, N or O) as a model system for ferritic steels. Vacancy-solute clusters are likely to form in such systems because, despite the very low concentrations of their components, these cluster show very high attractive bonding. First of all, we have been working on the computation of intrinsic equilibrium properties of individual clusters, both thermodynamic (free binding energies) and kinetic (mobilities, dissociation coefficients, and their relationship with continuum diffusion) properties. Thanks to this atomic-scale characterization procedure, we have been able to highlight various effects of these clusters on a macroscopic system containing different cluster types: increase of solute solubility limits and total vacancy concentrations, flux couplings between interstitial solutes and vacancies, acceleration of solute precipitation kinetics and precipitate dissolution by solid solution stabilization due to vacancies. These results would not have been obtained without the development and/or extension of analytical methods in statistical physics which are able to describe cluster's components and their interactions at the atomic scale. Finally, we have also been working on cavities in α-iron, the study of which requires a different approach. Our study highlights the impact of the atomic discrete lattice on the equilibrium shape of cavities, and describes various kinetic mechanisms of these objects at the atomic scale. (author) [fr

  3. A Comparison of Vacancy Dynamics between Growing and Shrinking Cities Using the Land Transformation Model

    Directory of Open Access Journals (Sweden)

    Jaekyung Lee

    2018-05-01

    Full Text Available Every city seeks opportunities to spur economic developments and, depending on its type, vacant land can be seen as a potential threat or an opportunity to achieve these developments. Although vacant land exists in all cities, the causes and effects of changes in vacant land can differ. Growing cities may have more vacant land than shrinking cities because of large scale annexation. Meanwhile, depopulation and economic downturn may increase the total amount of vacant and abandoned properties. Despite various causes of increase and decrease of vacant land, the ability to predict future vacancy patterns—where future vacant parcels may occur—could be a critical test to set up appropriate development strategies and land use policies, especially in shrinking cities, to manage urban decline and regeneration efforts more wisely. This study compares current and future vacancy patterns of a growing city (Fort Worth, TX, USA and a shrinking city (Chicago, IL, USA, by employing the Land Transformation Model (LTM to predict for future vacant lands. This research predicts and produces possible vacancy pattern scenarios by 2020 and deciphers the ranking of determinants of vacant land in each city type. The outcomes of this study indicate that the LTM can be useful for simulating vacancy patterns and the causes of vacancy vary in both growing and shrinking cities. Socio-economic factors such as unemployment rate and household income are powerful determinants of vacancy in a growing city, while physical and transportation-related conditions such as proximity to highways, vehicle accessibility, or building conditions show a stronger influence on increasing vacant land in a shrinking city.

  4. Electronic and optical properties of vacancy defects in single-layer transition metal dichalcogenides

    Science.gov (United States)

    Khan, M. A.; Erementchouk, Mikhail; Hendrickson, Joshua; Leuenberger, Michael N.

    2017-06-01

    A detailed first-principles study has been performed to evaluate the electronic and optical properties of single-layer (SL) transition metal dichalcogenides (TMDCs) (M X 2 ; M = transition metal such as Mo, W, and X = S, Se, Te), in the presence of vacancy defects (VDs). Defects usually play an important role in tailoring electronic, optical, and magnetic properties of semiconductors. We consider three types of VDs in SL TMDCs: (i) X vacancy, (ii) X2 vacancy, and (iii) M vacancy. We show that VDs lead to localized defect states (LDS) in the band structure, which in turn gives rise to sharp transitions in in-plane and out-of-plane optical susceptibilities, χ∥ and χ⊥. The effects of spin-orbit coupling (SOC) are also considered. We find that SOC splitting in LDS is directly related to the atomic number of the transition metal atoms. Apart from electronic and optical properties we also find magnetic signatures (local magnetic moment of ˜μB ) in MoSe2 in the presence of the Mo vacancy, which breaks the time-reversal symmetry and therefore lifts the Kramers degeneracy. We show that a simple qualitative tight-binding model (TBM), involving only the hopping between atoms surrounding the vacancy with an on-site SOC term, is sufficient to capture the essential features of LDS. In addition, the existence of the LDS can be understood from the solution of the two-dimensional Dirac Hamiltonian by employing infinite mass boundary conditions. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both χ∥ and χ⊥.

  5. Vacancy induced metallicity at the CaHfO3/SrTiO3 interface

    KAUST Repository

    Nazir, Safdar; Pulikkotil, J. J.; Schwingenschlö gl, Udo; Singh, Nirpendra

    2011-01-01

    Density functional theory is used to study the electronic properties of the oxide heterointerfaceCaHfO3/SrTiO3. Structural relaxation is carried out with and without O vacancies. As compared to related interfaces, strongly reduced octahedral distortions are found. Stoichiometric interfaces between the wide band gap insulatorsCaHfO3 and SrTiO3 turn out to exhibit an insulating state. However, interface metallicity is introduced by O vacancies, in agreement with experiment. The reduced octahedral distortions and necessity of O deficiency indicate a less complicated mechanism for the creation of the interfacial electron gas.

  6. Mild degradation processes in ZnO-based varistors: the role of Zn vacancies

    Science.gov (United States)

    Ponce, M. A.; Macchi, C.; Schipani, F.; Aldao, C. M.; Somoza, A.

    2015-03-01

    The effects of a degradation process on the structural and electrical properties of ZnO-based varistors induced by the application of dc bias voltage were analysed. Capacitance and resistance measurements were carried out to electrically characterize the polycrystalline semiconductor before and after different degrees of mild degradation. Vacancies' changes in the varistors were studied with positron annihilation lifetime spectroscopy. Variations on the potential barrier height and effective doping concentration were determined by fitting the experimental data from impedance spectroscopy measurements. These results indicate two different stages in the degradation process consistent with vacancy-like concentration changes.

  7. Vacancy induced metallicity at the CaHfO3/SrTiO3 interface

    KAUST Repository

    Nazir, Safdar

    2011-03-31

    Density functional theory is used to study the electronic properties of the oxide heterointerfaceCaHfO3/SrTiO3. Structural relaxation is carried out with and without O vacancies. As compared to related interfaces, strongly reduced octahedral distortions are found. Stoichiometric interfaces between the wide band gap insulatorsCaHfO3 and SrTiO3 turn out to exhibit an insulating state. However, interface metallicity is introduced by O vacancies, in agreement with experiment. The reduced octahedral distortions and necessity of O deficiency indicate a less complicated mechanism for the creation of the interfacial electron gas.

  8. Phase stability and the arsenic vacancy defect in InxGa1−xAs

    KAUST Repository

    Murphy, S. T.

    2011-11-18

    The introduction of defects, such as vacancies, into InxGa1−xAs can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of InxGa1−xAs and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. We predict that both defect energies and volumes for intermediate compositions of InxGa1−xAs differ significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes.

  9. Identification of the gallium vacancy-oxygen pair defect in GaN

    International Nuclear Information System (INIS)

    Son, N. T.; Hemmingsson, C. G.; Janzen, E.; Paskova, T.; Evans, K. R.; Usui, A.; Morishita, N.; Ohshima, T.; Isoya, J.; Monemar, B.

    2009-01-01

    Cation vacancies like V Ga , V Al and their complexes with oxygen are predicted to be abundant in III-nitrides and to play an important role in nonradiative recombination. Appearing in triple or double negatively charged states, they are not paramagnetic and have not so far been detected by magnetic resonance even under illumination. In this Brief Report, we demonstrate an efficient way to make cation vacancy defects in GaN detectable by electron paramagnetic resonance and present our identification of the V Ga O N pair in GaN which is the model material for the III-nitrides and their alloys.

  10. Nucleation of voids in materials supersaturated with mobile interstitials, vacancies and divacancies

    International Nuclear Information System (INIS)

    Wolfer, W.G.; Si-Ahmed, A.

    1982-01-01

    In previous void nucleation theories, the void size has been allowed to change only by one atomic volume through vacancy or interstitial absorption or through vacancy emission. To include the absorption of divacancies, the classical nucleation theory is here extended to include double-step transitions between clusters. The new nucleation theory is applied to study the effect of divacancies on void formation. It is found that the steady-state void nucleation rate is enhanced by several orders of magnitude as compared to results with previous void nucleation theories. However, to obtain void nucleation rates comparable to measured ones, the effect of impurities, segregation and insoluble gases must still be invoked. (author)

  11. A modified derivation of the correlation factor in tracer diffusion via vacancy mechanism

    International Nuclear Information System (INIS)

    Koiwa, Masahiro

    1978-01-01

    The average number of site exchanges made by a particular atom-vacancy pair has been calculated. It is found that the number of exchanges is equal to the number of visits to the origin of a random walker; for an infinite fcc lattice the number of exchanges is about 1.345, including the first exchange. This result seems invalidate the assumption of an infinite number of exchanges, which is usually made in the derivation of the correlation factor in diffusion via the vacancy mechanism. A modified derivation of the correlation factor, which takes into account the number of exchanges explicitly, is presented. (author)

  12. Brownian Motion of 2D Vacancy Islands by Adatom Terrace Diffusion

    International Nuclear Information System (INIS)

    Morgenstern, Karina; Laegsgaard, Erik; Besenbacher, Flemming

    2001-01-01

    We have studied the Brownian motion of two-dimensional (2D) vacancy islands on Ag(110) at temperatures between 175 and 215K. While the detachment of adatoms from the island and their diffusion on the terrace are permitted in this temperature range, the periphery diffusion of single adatoms is prohibited. The present scanning tunneling microscopy results provide the first direct experimental proof that the Brownian motion of the islands follows a simple scaling law with terrace diffusion being the rate limiting process. The activation energy of the vacancy island motion is determined to 0.41eV

  13. 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

  14. Phase stability and the arsenic vacancy defect in InxGa1−xAs

    KAUST Repository

    Murphy, S. T.; Chroneos, Alexander; Grimes, R. W.; Jiang, C.; Schwingenschlö gl, Udo

    2011-01-01

    The introduction of defects, such as vacancies, into InxGa1−xAs can have a dramatic impact on the physical and electronic properties of the material. Here we employ ab initio simulations of quasirandom supercells to investigate the structure of InxGa1−xAs and then examine the energy and volume changes associated with the introduction of an arsenic vacancy defect. We predict that both defect energies and volumes for intermediate compositions of InxGa1−xAs differ significantly from what would be expected by assuming a simple linear interpolation of the end member defect energies/volumes.

  15. Fe-Vacancy-Induced Ferromagnetism in Tetragonal FeSe Thin Films

    International Nuclear Information System (INIS)

    Yong-Feng, Li; Gui-Bin, Liu; Li-Jie, Shi; Bang-Gui, Liu

    2009-01-01

    Motivated by recent experiments, we investigate structural, electronic, and magnetic properties of tetragonal FeSe with Fe vacancies using the state-of-the-art first-principles method. We show that Fe vacancies tend to stay in the same one of the two sublattices and thus induce ferromagnetism in the ground-state phase. Our calculated net moment is in good agreement with the experimental data available. Therefore, the ferromagnetism observed in tetragonal FeSe thin films is explained. It could be made controllable soon for spintronic applications

  16. Electronic properties of phosphorene and graphene nanoribbons with edge vacancies in magnetic field

    Science.gov (United States)

    Smotlacha, J.; Pincak, R.

    2018-03-01

    The graphene and phosphorene nanostructures have a big potential application in a large area of today's research in physics. However, their methods of synthesis still don't allow the production of perfect materials with an intact molecular structure. In this paper, the occurrence of atomic vacancies was considered in the edge structure of the zigzag phosphorene and graphene nanoribbons. For different concentrations of these edge vacancies, their influence on the metallic properties was investigated. The calculations were performed for different sizes of the unit cell. Furthermore, for a smaller size, the influence of a uniform magnetic field was added.

  17. Gigantic uphill drift of vacancies and self-interstitials in silicon

    International Nuclear Information System (INIS)

    Voronkov, V.V.; Falster, R.

    2009-01-01

    Point defect transport in a growing crystal includes a drift along the temperature gradient, G, at a velocity αG. It was not clear if the drift is negligible or strong in silicon crystal growth. It is now found that reported microdefect patterns in crystals grown with a temporarily halt provide a clear evidence in favour of a strong (even gigantic) drift of both kinds of intrinsic point defects. The drift coefficients α V (for vacancies) and α I (for self-interstitials) are deduced by fitting the simulating defect profiles to the observed location of halt-induced interstitial region immersed into a vacancy-type crystal.

  18. Impact-parameter-averaged probability of 3dσ - Vacancy sharing in heavy systems

    International Nuclear Information System (INIS)

    Marble, D.K.; McDaniel, F.D.; Zoran, V.; Szilagyi, Z.; Piticu, I.; Fluerasu, D.; Enulescu, A.; Dumitriu, D.; Bucur, B.I.; Ciortea, C.

    1993-01-01

    The probabilities for the 3dσ molecular vacancy sharing in the 0.08 - 1.75 MeV/u F, Co, Ni, Cu + Bi collisions have been estimated by using integral X-ray spectrum measurement. The analytic two-state exponential model of Nikitin has been applied to 3dσ -2p 3/2 vacancy sharing in these collisions systems. This describes satisfactory the velocity dependence at low energies, < 0.5 MeV/u, but around 1 MeV/u the velocity dependence changes its character, indicating departure from the hypotheses of the model. (Author)

  19. Electron spin contrast of Purcell-enhanced nitrogen-vacancy ensembles in nanodiamonds

    Science.gov (United States)

    Bogdanov, S.; Shalaginov, M. Y.; Akimov, A.; Lagutchev, A. S.; Kapitanova, P.; Liu, J.; Woods, D.; Ferrera, M.; Belov, P.; Irudayaraj, J.; Boltasseva, A.; Shalaev, V. M.

    2017-07-01

    Nitrogen-vacancy centers in diamond allow for coherent spin-state manipulation at room temperature, which could bring dramatic advances to nanoscale sensing and quantum information technology. We introduce a method for the optical measurement of the spin contrast in dense nitrogen-vacancy (NV) ensembles. This method brings insight into the interplay between the spin contrast and fluorescence lifetime. We show that for improving the spin readout sensitivity in NV ensembles, one should aim at modifying the far-field radiation pattern rather than enhancing the emission rate.

  20. 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.

  1. Nanodiamonds carrying silicon-vacancy quantum emitters with almost lifetime-limited linewidths

    DEFF Research Database (Denmark)

    Jantzen, Uwe; Kurz, Andrea B.; Rudnicki, Daniel S.

    2016-01-01

    Colour centres in nanodiamonds are an important resource for applications in quantum sensing, biological imaging, and quantum optics. Here we report unprecedented narrow optical transitions for individual colour centres in nanodiamonds smaller than 200 nm. This demonstration has been achieved using...... the negatively charged silicon vacancy centre, which has recently received considerable attention due to its superb optical properties in bulk diamond. We have measured an ensemble of silicon-vacancy centres across numerous nanodiamonds to have an inhomogeneous distribution of 1.05 nmat 5 K. Individual spectral......, and advance the applicability of nanodiamond-hosted colour centres for quantum optics applications....

  2. Local Content

    CSIR Research Space (South Africa)

    Gibberd, Jeremy

    2016-10-01

    Full Text Available Local content refers to materials and products made in a country as opposed those that are imported. There is an increasing interest in the concept of local content as a means of supporting local economies and providing jobs (Belderbos & Sleuwaegen...

  3. Dependence of electrical resistance in nonstoichiometric titanium carbide TiCy on carbon vacancy concentration and distribution

    International Nuclear Information System (INIS)

    Lipatnikov, V.N.; Gusev, A.I.

    1999-01-01

    Electric conductivity in nonstoichiometric titanium carbide TiC y (0.5 ≤ y ≤ 0.98) is studied depending on concentration and distribution of carbon sublattice vacancies as well as on temperature. It is established that in TiC y at y y on the one hand and by the atom-vacancy interaction on the other hand [ru

  4. Modelling of the influence of the vacancy source and sink activity and the stress state on diffusion in crystalline solids

    International Nuclear Information System (INIS)

    Svoboda, J.; Fischer, F.D.

    2011-01-01

    Diffusion in solids is a well-known phenomenon that has many consequences in technology and material science. Modelling of diffusion-controlled processes requires both a reliable theory of diffusion and reliable kinetic coefficients, as well as other thermodynamic data. Often the classical Darken theory, valid for stress-free systems with ideal vacancy source and sink activity, is generalized to multicomponent systems with ideal vacancy source and sink activity. Nazarov and Gurov presented a theory for stress-free systems with no vacancy source and sink activity. Recently we published a general theory of diffusion that accounted for the role of non-ideal vacancy source and sink activity, as well as the stress state. Since diffusion theories are tested and diffusion coefficients measured usually on diffusion couples, this paper presents evolution equations based on that general theory for a diffusion couple. In the limit, the equations of the Darken theory and the Nazarov and Gurov theory are valid for ideal vacancy source and sink activity and no vacancy source and sink activity, respectively. Simulations for binary and ternary diffusion couples demonstrate the influence of the vacancy source and sink activity and the stress state on evolution of site fraction profiles of components and vacancies, and on the Kirkendall effect.

  5. 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

  6. Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles

    DEFF Research Database (Denmark)

    Hellman, Anders; Iandolo, Beniamino; Wickman, Bjorn

    2015-01-01

    The oxygen evolution reaction on hydroxyl- and oxygen-terminated hematite was investigated using first-principle calculations within a theoretical electrochemical framework. Both pristine hematite and hematite containing oxygen vacancies were considered. The onset potential was determined to be 1...... on hematite occurs on the oxygen-terminated hematite, containing oxygen vacancies. (C) 2015 Elsevier B.V. All rights reserved....

  7. Oxygen vacancies as active sites for water dissociation on rutile TiO2(110)

    DEFF Research Database (Denmark)

    Schaub, R.; Thostrup, P.; Lopez, Nuria

    2001-01-01

    to dissociate H2O through the transfer of one proton to a nearby oxygen atom, forming two hydroxyl groups for every vacancy. The amount of water dissociation is limited by the density of oxygen vacancies present on the clean surface exclusively. The dissociation process sets in as soon as molecular water...

  8. A light-driven modulation of electric conductance through the adsorption of azobenzene onto silicon-doped- and pyridine-like N3-vacancy graphene.

    Science.gov (United States)

    Zhao, Jun; Liu, Chunyan; Ma, Jing

    2017-12-14

    The ability to modulate the conductance of an electronic device under light irradiation is crucial to the practical applications of nanoscale electronics. Density functional theory calculations predict that the conductance of the photo-responsive graphene-based nanocomposites can be tuned through the noncovalent adsorption of an azobenzene (AB) derivative onto pristine, Si-doped, and pyridine-like N 3 -vacancy graphene. AB@graphene systems were found to exhibit a visible-light response within the low-frequency region, rendering the trans-to-cis isomerizations of these nanocomposites under the irradiation of solar light. The excellent solar light absorption performances of these hybrids can then be used to modulate the conductance of both N 3 -vacancy- and Si-doped-graphene AB hybrids effectively through the reversible change of the effective conjugate length of the AB molecule in the photoisomerization. In addition, the solar thermal energy up to 1.53 eV per AB molecule can be stored in the designed nanocomposites with the doped graphene. These findings provide clues for making multifunctional materials with potential applications as both optically controlled nanoelectronics and solar energy storage devices.

  9. Impact of Nb vacancies and p-type doping of the NbCoSn-NbCoSb half-Heusler thermoelectrics.

    Science.gov (United States)

    Ferluccio, Daniella A; Smith, Ronald I; Buckman, Jim; Bos, Jan-Willem G

    2018-02-07

    The half-Heuslers NbCoSn and NbCoSb have promising thermoelectric properties. Here, an investigation of the NbCo 1+y Sn 1-z Sb z (y = 0, 0.05; 0 ≤ z ≤ 1) solid-solution is presented. In addition, the p-type doping of NbCoSn using Ti and Zr substitution is investigated. Rietveld analysis reveals the gradual creation of Nb vacancies to compensate for the n-type doping caused by the substitution of Sb in NbCoSn. This leads to a similar valence electron count (∼18.25) for the NbCo 1+y Sn 1-z Sb z samples (z > 0). Mass fluctuation disorder due to the Nb vacancies strongly decreases the lattice thermal conductivity from 10 W m -1 K -1 (z = 0) to 4.5 W m -1 K -1 (z = 0.5, 1). This is accompanied by a transition to degenerate semiconducting behaviour leading to large power factors, S 2 /ρ = 2.5-3 mW m -1 K -2 and figures of merit, ZT = 0.25-0.33 at 773 K. Ti and Zr can be used to achieve positive Seebeck values, e.g. S = +150 μV K -1 for 20% Zr at 773 K. However, the electrical resistivity, ρ 323K = 27-35 mΩ cm, remains too large for these materials to be considered useful p-type materials.

  10. Diffusion Mechanisms and Lattice Locations of Thermal-Equilibrium Defects in Si-Ge Alloys

    CERN Multimedia

    Lyutovich, K; Touboltsev, V; Laitinen, P O; Strohm, A

    2002-01-01

    It is generally accepted that Ge and Si differ considerably with respect to intrinsic-point-defect-mediated diffusion. In Ge, the native point defects dominating under thermal-equilibium conditions at all solid-state temperatures accessible in diffusion experiments are vacancies, and therefore Ge self-diffusion is vacancy-controlled. In Si, by contrast, self-interstitials and vacancies co-exist in thermal equilibrium. Whereas in the most thoroughly investigated temperature regime above about 1000$^\\circ$C Si self-diffusion is self-interstitial-controlled, it is vacancy-controlled at lower temperatures. According to the scenario displayed above, self-diffusion in Si-Ge alloys is expected to change from an interstitialcy mechanism on the Si side to a vacancy mechanism on the Ge side. Therefore, $^{71}$Ge self-diffusion experiments in Si$_{1- \\it y}$Ge$_{\\it y}$ as a function of composition Y are highly interesting. In a first series of experiments the diffusion of Ge in 0.4 to 10 $\\mu$m thick, relaxed, low-disl...

  11. Effect on hydrogen adsorption due to a lonely or a pair of carbon vacancies on the graphene layer

    International Nuclear Information System (INIS)

    Arellano, J S

    2017-01-01

    The influence on the hydrogen molecule adsorption on a pristine and a defective graphene layer is compared. The different lengths for the C-C bonds on the graphene layer with one vacancy are visualized and compared respect to pristine graphene. The energy of formation of one vacancy is calculated and a comparison of the binding energy for the hydrogen molecule is presented when the molecule is adsorbed on pristine graphene or on the defective graphene layer. The adsorption is studied for a single vacancy and at least for two different pairs of carbon vacancies. The qualitative general result, and contrary to the expected effect of the carbon vacancies on the hydrogen adsorption is that the rearrangement of the carbon atoms on the defective graphene layer allows only a relatively small increase in the magnitude of the binding energy for the hydrogen molecule. (paper)

  12. Origin of unbalanced reaction of vacancies and interstitials during irradiation with cascades and influence on microstructural evolution

    International Nuclear Information System (INIS)

    Kiritani, M.; Yoshiie, T.; Kojima, S.; Satoh, Y.

    1993-01-01

    Based upon the underlying premise that all the microstructure evolution during irradiation results from the asymetrical reaction between vacancies and interstitials, the origin of the asymetry is sought and categorized, and the mechanism of defect structure evolution for each source of asymetry is investigated. The role of neutral sinks and the influence of dislocations are examined for the cases of irradiation with and without cascade damage. Vacancy cluster formation directly from cascades is found to favor the generation of freely migrating interstitials. Stochastic fluctuations of the point defect reactions under the balanced condition of vacancy and interstitial is experimentally detected, and the important role of the fluctuations is found in the determination of the fate of small interstitial cluster embryos produced by cascade damage. The influence of the unbalanced point defect reaction starting from difference in spacial distribution between vacancies and interstitials formed by cascade collisions is discussed as one of the important origins of vacancy dominant reactions. (orig.)

  13. 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.

  14. GaAs monolayer: Excellent SHG responses and semi metallic to metallic transition modulated by vacancy effect

    Science.gov (United States)

    Rozahun, Ilmira; Bahti, Tohtiaji; He, Guijie; Ghupur, Yasenjan; Ablat, Abduleziz; Mamat, Mamatrishat

    2018-05-01

    Monolayer materials are considered as a promising candidate for novel applications due to their attractive magnetic, electronic and optical properties. Investigation on nonlinear optical (NLO) properties and effect of vacancy on monolayer materials are vital to property modulations of monolayers and extending their applications. In this work, with the aid of first-principles calculations, the crystal structure, electronic, magnetic, and optical properties of GaAs monolayers with the vacancy were investigated. The result shows gallium arsenic (GaAs) monolayer produces a strong second harmonic generation (SHG) response. Meanwhile, the vacancy strongly affects structural, electronic, magnetic and optical properties of GaAs monolayers. Furthermore, arsenic vacancy (VAs) brings semi metallic to metallic transition, while gallium vacancy (VGa) causes nonmagnetic to magnetic conversion. Our result reveals that GaAs monolayer possesses application potentials in Nano-amplifying modulator and Nano-optoelectronic devices, and may provide useful guidance in designing new generation of Nano-electronic devices.

  15. 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.

  16. Refitting Vacancy for the Creative Industry : A Strategy to Create and Maintain a Creative Community

    NARCIS (Netherlands)

    Geraedts, Rob P.; Remoy, Hilde; van der Hoek, A.

    2017-01-01

    The high vacancy rate in the office building market in the Netherlands is mainly explained by an overproduction of office space. The demand is expected to decrease further due to aging of the population, a changing economy and the decreasing need for space. A possible new end-user is the creative

  17. 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

  18. 75 FR 14609 - Commercial Fishing Industry Vessel Safety Advisory Committee; Vacancies

    Science.gov (United States)

    2010-03-26

    ... which Chapter 45 of Title 46, U.S.C. applies and persons representing the marine insurance industry... Industry Vessel Safety Advisory Committee; Vacancies AGENCY: Coast Guard, DHS. ACTION: Request for applications. SUMMARY: The Coast Guard seeks applications for membership on the Commercial Fishing Industry...

  19. Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110)

    DEFF Research Database (Denmark)

    Lopez, Nuria; schaub, R.; Thostrup, P.

    2003-01-01

    Through an interplay between scanning tunneling microscopy (STM) and density functional theory (DFT) calculations, we show that bridging oxygen vacancies are the active nucleation sites for Au clusters on the rutile TiO2(110) surface. We find that a direct correlation exists between a decrease in...

  20. Effects of mobile vacancies on the dynamics of ordering and phase separation in nonconserved multicomponent systems

    DEFF Research Database (Denmark)

    Gilhøj, Henriette; Jeppesen, Claus; Mouritsen, Ole G.

    1995-01-01

    The effects of mobile vacancies on the dynamics of ordering processes and phase separation in multicomponent systems are studied via Monte Carlo simulations of a two-dimensional seven-state ferromagnetic Potts model with varying degrees of site dilution. The model displays phase equilibria...

  1. Dislocations and vacancies in two-dimensional mixed crystals of spheres and dimers

    KAUST Repository

    Gerbode, Sharon J.; Ong, Desmond C.; Liddell, Chekesha M.; Cohen, Itai

    2010-01-01

    In colloidal crystals of spheres, dislocation motion is unrestricted. On the other hand, recent studies of relaxation in crystals of colloidal dimer particles have demonstrated that the dislocation dynamics in such crystals are reminiscent of glassy systems. The observed glassy dynamics arise as a result of dislocation cages formed by certain dimer orientations. In the current study, we use experiments and simulations to investigate the transition that arises when a pure sphere crystal is doped with an increasing concentration of dimers. Specifically, we focus on both dislocation caging and vacancy motion. Interestingly, we find that any nonzero fraction of dimers introduces finite dislocation cages, suggesting that glassy dynamics are present for any mixed crystal. However, we have also identified a vacancy-mediated uncaging mechanism for releasing dislocations from their cages. This mechanism is dependent on vacancy diffusion, which slows by orders of magnitude as the dimer concentration is increased. We propose that in mixed crystals with low dimer concentrations vacancy diffusion is fast enough to uncage dislocations and delay the onset of glassy dislocation dynamics. © 2010 The American Physical Society.

  2. Chip-integrated plasmonic cavity-enhanced single nitrogen-vacancy center emission

    DEFF Research Database (Denmark)

    Siampour, Hamidreza; Kumar, Shailesh; Bozhevolnyi, Sergey I.

    2017-01-01

    High temporal stability and spin dynamics of individual nitrogen-vacancy (NV) centers in diamond crystals make them one of the most promising quantum emitters operating at room temperature. We demonstrate a chip-integrated cavity-coupled emission into propagating surface plasmon polariton (SPP...

  3. 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

  4. Ultrabright Linearly Polarized Photon Generation from a Nitrogen Vacancy Center in a Nanocube Dimer Antenna

    DEFF Research Database (Denmark)

    Andersen, Sebastian Kim Hjælm; Kumar, Shailesh; Bozhevolnyi, Sergey I.

    2017-01-01

    We demonstrate an exceptionally bright photon source based on a single nitrogen-vacancy center (NV center) in a nanodiamond (ND) placed in the nanoscale gap between two monocrystalline silver cubes in a dimer configuration. The system is operated near saturation at a stable photon rate of 850 kcps...

  5. Silicon-Vacancy Color Centers in Nanodiamonds: Cathodoluminescence Imaging Marker in the Near Infrared

    OpenAIRE

    Zhang, Huiliang; Aharonovich, Igor; Glenn, David R.; Schalek, R.; Magyar, Andrew P.; Lichtman, Jeff W.; Hu, Evelyn L.; Walsworth, Ronald L.

    2013-01-01

    We demonstrate that nanodiamonds fabricated to incorporate silicon-vacancy (Si-V) color centers provide bright, spectrally narrow, and stable cathodoluminescence (CL) in the near-infrared. Si-V color centers containing nanodiamonds are promising as non-bleaching optical markers for correlated CL and secondary electron microscopy, including applications to nanoscale bioimaging.

  6. 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.

  7. Learning nitrogen-vacancy electron spin dynamics on a silicon quantum photonic simulator

    NARCIS (Netherlands)

    Wang, J.; Paesani, S.; Santagati, R.; Knauer, S.; Gentile, A. A.; Wiebe, N.; Petruzzella, M.; Laing, A.; Rarity, J. G.; O'Brien, J. L.; Thompson, M. G.

    2017-01-01

    We present the experimental demonstration of quantum Hamiltonian learning. Using an integrated silicon-photonics quantum simulator with the classical machine learning technique, we successfully learn the Hamiltonian dynamics of a diamond nitrogen-vacancy center's electron ground-state spin.

  8. Excitation of surface plasmon polariton modes with multiple nitrogen vacancy centers in single nanodiamonds

    DEFF Research Database (Denmark)

    Kumar, Shailesh; Larsen Lausen, Jens; García Ortíz, César Eduardo

    2016-01-01

    Nitrogen-vacancy (NV) centers in diamonds are interesting due to their remarkable characteristics that are well suited to applications in quantum-information processing and magnetic field sensing, as well as representing stable fluorescent sources. Multiple NV centers in nanodiamonds (NDs) are es...

  9. The hydrogen interaction in an FCC FePd alloy with a vacancy

    Energy Technology Data Exchange (ETDEWEB)

    Ardenghi, S [Instituto de AstronomIa y Fisica del Espacio (IAFE), CC 67-Suc 28 (C1428ZAA) Ciudad Autonoma de Buenos Aires (Argentina); Gonzalez, E; Jasen, P; Juan, A [Departamento de Fisica, Universidad Nacional del Sur, Av. Alem 1253 BahIa Blanca (8000) (Argentina)], E-mail: cajuan@uns.edu.ar

    2009-04-15

    The absorption of hydrogen in the ordered face-centered cubic FePd alloy is investigated using a density functional calculation method. Changes in the electronic structure and bonding after introducing an Fe or Pd vacancy are analysed. H locates close to a tetrahedral site and the H-metal bond is achieved at the expense of the interfacial Fe-Pd bond.

  10. High-Sulfur-Vacancy Amorphous Molybdenum Sulfide as a High Current Electrocatalyst in Hydrogen Evolution

    KAUST Repository

    Lu, Ang-Yu

    2016-08-31

    The remote hydrogen plasma is able to create abundant S-vacancies on amorphous molybdenum sulfide (a-MoSx) as active sites for hydrogen evolution. The results demonstrate that the plasma-treated a-MoSx exhibits superior performance and higher stability than Pt in a proton exchange membrane based electrolyzers measurement as a proof-of-concept of industrial application.

  11. Dislocations and vacancies in two-dimensional mixed crystals of spheres and dimers

    KAUST Repository

    Gerbode, Sharon J.

    2010-10-15

    In colloidal crystals of spheres, dislocation motion is unrestricted. On the other hand, recent studies of relaxation in crystals of colloidal dimer particles have demonstrated that the dislocation dynamics in such crystals are reminiscent of glassy systems. The observed glassy dynamics arise as a result of dislocation cages formed by certain dimer orientations. In the current study, we use experiments and simulations to investigate the transition that arises when a pure sphere crystal is doped with an increasing concentration of dimers. Specifically, we focus on both dislocation caging and vacancy motion. Interestingly, we find that any nonzero fraction of dimers introduces finite dislocation cages, suggesting that glassy dynamics are present for any mixed crystal. However, we have also identified a vacancy-mediated uncaging mechanism for releasing dislocations from their cages. This mechanism is dependent on vacancy diffusion, which slows by orders of magnitude as the dimer concentration is increased. We propose that in mixed crystals with low dimer concentrations vacancy diffusion is fast enough to uncage dislocations and delay the onset of glassy dislocation dynamics. © 2010 The American Physical Society.

  12. 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.

  13. Oxygen Vacancies versus Fluorine at CeO 2 (111) : A Case of Mistaken Identity?

    NARCIS (Netherlands)

    Kullgren, J.; Wolf, M.J.; Castleton, C.W.M.; Mitev, P.; Briels, Willem J.; Hermansson, K.

    2014-01-01

    We propose a resolution to the puzzle presented by the surface defects observed with STM at the (111) surface facet of CeO 2 single crystals. In the seminal paper of Esch et al. [Science 309, 752 (2005)] they were identified with oxygen vacancies, but the observed behavior of these defects is

  14. A Study of the Vacancy-Impurity Interaction in Dilute Nickel Alloys by Core Electron Annihilation

    Science.gov (United States)

    Arbuzov, V. L.; Danilov, S. E.; Druzhkov, A. P.

    1997-08-01

    It is shown that the angular correlation of annihilation radiation can be used to identify vacancy-impurity complexes in dilute alloys. Annihilation of trapped positrons with core electrons bears information about the chemical environment of a vacancy defect. The method is especially effective for d-matrices doped with sp-impurities since annihilation parameters of positrons with d- and sp-shell electrons differ considerably. The potentialities of the method of core-electron annihilation of positrons are demonstrated taking electron-irradiated dilute Ni-P and Ni-Si alloys as an example. It is shown that the interaction between the vacancies, which migrate at the III stage of annealing, and P atoms in Ni-P causes a considerable change in the annihilation parameters of positrons with core electrons compared to pure Ni. In Ni-Si alloys the annihilation parameters of trapped positrons with core electrons do not differ from those in Ni. This fact is an evidence that Si atoms do not interact with vacancies in Ni.

  15. A localized orbital description of ideal vacancies in GaP and GaSb

    International Nuclear Information System (INIS)

    Erbarut, E.; Tomak, M.

    1986-10-01

    Gaussian orbitals of s and p symmetry and an empirical pseudopotential Hamiltonian is employed for the study of electronic structures of ideal vacancies in GaP and GaSb. A reasonably accurate description of band structures and densities of states are attained. (author)

  16. Size Dependence of Doping by a Vacancy Formation Reaction in Copper Sulfide Nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Elimelech, Orian [The Institute of Chemistry and The Center for Nanoscience and Nanotechnology, The Hebrew University of Jerusalem, Jerusalem 91904 Israel; Liu, Jing [Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook NY 11794 USA; Plonka, Anna M. [Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook NY 11794 USA; Frenkel, Anatoly I. [Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook NY 11794 USA; Banin, Uri [The Institute of Chemistry and The Center for Nanoscience and Nanotechnology, The Hebrew University of Jerusalem, Jerusalem 91904 Israel

    2017-07-19

    Doping of nanocrystals (NCs) is a key, yet underexplored, approach for tuning of the electronic properties of semiconductors. An important route for doping of NCs is by vacancy formation. The size and concentration dependence of doping was studied in copper(I) sulfide (Cu2S) NCs through a redox reaction with iodine molecules (I2), which formed vacancies accompanied by a localized surface plasmon response. X-ray spectroscopy and diffraction reveal transformation from Cu2S to Cu-depleted phases, along with CuI formation. Greater reaction efficiency was observed for larger NCs. This behavior is attributed to interplay of the vacancy formation energy, which decreases for smaller sized NCs, and the growth of CuI on the NC surface, which is favored on well-defined facets of larger NCs. This doping process allows tuning of the plasmonic properties of a semiconductor across a wide range of plasmonic frequencies by varying the size of NCs and the concentration of iodine. Controlled vacancy doping of NCs may be used to tune and tailor semiconductors for use in optoelectronic applications.

  17. Drift forces on vacancies and interstitials in alloys with radiation-induced segregation

    International Nuclear Information System (INIS)

    Wolfer, W.G.

    1983-01-01

    Radiation-induced segregation in alloys leads to compositional gradients around point defect sinks such as voids and dislocations. These compositional gradients in turn affect the drift forces on both interstitials and vacancies and thereby modify the bias. Linear irreversible thermodynamics is employed to derive the total drift force on interstitials and vacancies in substitutional binary alloys. The obtained results are evaluated for binary Fe-Ni alloys. It is shown that radiation-induced segregation produces new drift forces which can be of the same order of magnitude as the stress-induced drift force produced by edge dislocations in an alloy with uniform composition. Hence, segregation results in a significant modification of the bias for void nucleation and swelling. The additional drift forces on interstitials and vacancies are due to the compositional dependence of the formation and migration energies; due to the dependence of the point defect's strain energy on the local elastic properties; due to a coherency strain field caused by lattice parameter variations; and finally due to the Kirkendall force produced by the difference in tracer mobilities. Estimates of these forces given for Fe-Ni alloys indicate that the Kirkendall force is small compared to the other segregation-induced forces on interstitials. In contrast, the Kirkendall force seems to be the dominant one for vacancies. (orig.)

  18. Prediction of Pure Component Adsorption Equilibria Using an Adsorption Isotherm Equation Based on Vacancy Solution Theory

    DEFF Research Database (Denmark)

    Marcussen, Lis; Aasberg-Petersen, K.; Krøll, Annette Elisabeth

    2000-01-01

    An adsorption isotherm equation for nonideal pure component adsorption based on vacancy solution theory and the Non-Random-Two-Liquid (NRTL) equation is found to be useful for predicting pure component adsorption equilibria at a variety of conditions. The isotherm equation is evaluated successfully...... adsorption systems, spreading pressure and isosteric heat of adsorption are also calculated....

  19. Short distance ordering kinetics and vacancy and autointerstitial characteristics in gamma Fe Ni Cr alloys

    International Nuclear Information System (INIS)

    Berroudji, S.A.

    1988-01-01

    Characteristics of vacancies formation and migration are studied in 3 austenitic steels with 16% of chromium and respectively 25, 45 and 75% of nickel. Influence of impurities is examined. The 3 alloys are irradiated with a Van de Graaff from 508 K to 830 K defect migration is studied and discussed in relationship with swelling [fr

  20. 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.