Sample records for vacancy solution theory

  1. First-principles study of band gap engineering via oxygen vacancy doping in perovskite ABB'O₃ solid solutions

    DOE PAGES

    Qi, Tingting; Curnan, Matthew T.; Kim, Seungchul; ...

    2011-12-15

    Oxygen vacancies in perovskite oxide solid solutions are fundamentally interesting and technologically important. However, experimental characterization of the vacancy locations and their impact on electronic structure is challenging. We have carried out first-principles calculations on two Zr-modified solid solutions, Pb(Zn 1/3Nb 2/3)O₃ and Pb(Mg 1/3Nb 2/3)O₃, in which vacancies are present. We find that the vacancies are more likely to reside between low-valent cation-cation pairs than high-valent cation-cation pairs. Based on the analysis of our results, we formulate guidelines that can be used to predict the location of oxygen vacancies in perovskite solid solutions. Our results show that vacancies canmore » have a significant impact on both the conduction and valence band energies, in some cases lowering the band gap by ≈0.5 eV. The effects of vacancies on the electronic band structure can be understood within the framework of crystal field theory.« less

  2. Predicting vacancy-mediated diffusion of interstitial solutes in α -Fe

    NASA Astrophysics Data System (ADS)

    Barouh, Caroline; Schuler, Thomas; Fu, Chu-Chun; Jourdan, Thomas

    2015-09-01

    Based on a systematic first-principles study, the lowest-energy migration mechanisms and barriers for small vacancy-solute clusters (VnXm ) are determined in α -Fe for carbon, nitrogen, and oxygen, which are the most frequent interstitial solutes in several transition metals. We show that the dominant clusters present at thermal equilibrium (V X and V X2 ) have very reduced mobility compared to isolated solutes, while clusters composed of a solute bound to a small vacancy cluster may be significantly more mobile. In particular, V3X is found to be the fastest cluster for all three solutes. This result relies on the large diffusivity of the most compact trivacancy in a bcc lattice. Therefore, it may also be expected for interstitial solutes in other bcc metals. In the case of iron, we find that V3X may be as fast as or even more mobile than an interstitial solute. At variance with common assumptions, the trapping of interstitial solutes by vacancies does not necessarily decrease the mobility of the solute. Additionally, cluster dynamics simulations are performed considering a simple iron system with supersaturation of vacancies, in order to investigate the impacts of small mobile vacancy-solute clusters on properties such as the transport of solute and the cluster size distributions.

  3. Suppression of vacancy cluster growth in concentrated solid solution alloys

    DOE PAGES

    Zhao, Shijun; Velisa, Gihan; Xue, Haizhou; ...

    2016-12-13

    Large vacancy clusters, such as stacking-fault tetrahedra, are detrimental vacancy-type defects in ion-irradiated structural alloys. Suppression of vacancy cluster formation and growth is highly desirable to improve the irradiation tolerance of these materials. In this paper, we demonstrate that vacancy cluster growth can be inhibited in concentrated solid solution alloys by modifying cluster migration pathways and diffusion kinetics. The alloying effects of Fe and Cr on the migration of vacancy clusters in Ni concentrated alloys are investigated by molecular dynamics simulations and ion irradiation experiment. While the diffusion coefficients of small vacancy clusters in Ni-based binary and ternary solid solutionmore » alloys are higher than in pure Ni, they become lower for large clusters. This observation suggests that large clusters can easily migrate and grow to very large sizes in pure Ni. In contrast, cluster growth is suppressed in solid solution alloys owing to the limited mobility of large vacancy clusters. Finally, the differences in cluster sizes and mobilities in Ni and in solid solution alloys are consistent with the results from ion irradiation experiments.« less

  4. Interactions of solute (3p, 4p, 5p and 6p) with solute, vacancy and divacancy in bcc Fe

    NASA Astrophysics Data System (ADS)

    You, Yu-Wei; Kong, Xiang-Shan; Wu, Xue-Bang; Liu, Wei; Liu, C. S.; Fang, Q. F.; Chen, J. L.; Luo, G.-N.; Wang, Zhiguang

    2014-12-01

    Solute-vacancy binding energy is a key quantity in understanding solute diffusion kinetics and phase segregation, and may help choice of alloy compositions for future material design. However, the binding energy of solute with vacancy is notoriously difficult to measure and largely unknown in bcc Fe. With first-principles method, we systemically calculate the binding energies of solute (3p, 4p, 5p and 6p alloying solutes are included) with vacancy, divacancy and solute in bcc Fe. The binding energy of Si with vacancy in the present work is in good consistent with experimental value available. All the solutes considered are able to form stable solute-vacancy, solute-divacancy complexes, and the binding strength of solute-divacancy is about two times larger than that of solute-vacancy. Most solutes could not form stable solute-solute complexes except S, Se, In and Tl. The factors controlling the binding energies are analyzed at last.

  5. Theoretical investigation of thermodynamic stability and mobility of the oxygen vacancy in ThO 2 –UO 2 solid solutions

    DOE PAGES

    Liu, B.; Aidhy, D. S.; Zhang, Y.; ...

    2014-10-16

    The thermodynamic stability and the migration energy barriers of oxygen vacancies in ThO 2 –UO 2 solid solutions are investigated by density functional theory calculations. In pure ThO 2, the formation energy of oxygen vacancy is 7.58 eV and 1.46 eV under O rich and O poor conditions, respectively, while its migration energy barrier is 1.97 eV. The addition of UO 2 into ThO 2 significantly decreases the energetics of formation and migration of the oxygen vacancy. Among the range of UO 2-ThO 2 solid solutions studied in this work, UO 2 exhibits the lowest formation energy (5.99 eV andmore » -0.13 eV under O rich and O poor conditions, respectively) and Th 0.25U0 .75O 2 exhibits the lowest migration energy barrier (~ 1 eV). Moreover, by considering chemical potential, the phase diagram of oxygen vacancy as a function of both temperature and oxygen partial pressure is shown, which could help to gain experimental control over oxygen vacancy concentration.« less

  6. Self-consistent calculations for the electronic structure of a vacancy in copper. A solution of the embedding problem

    NASA Astrophysics Data System (ADS)

    Zeller, R.; Braspenning, P. J.

    1982-06-01

    The charge density and the local density of states for a vacancy in Cu and for the first shell of Cu neighbours are calculated by the KKR-Green's function technique. The muffin-tin potentials for the vacancy and the neighbour shell atoms are determined self-consistently in the local density approximation of density functional theory. By the use of the proper host Green's function the embedding of this cluster of 13 perturbed muffin-tins into the infinite array of bulk Cu muffin-tin potentials is described rigorously, thus representing a solution of the embedding problem. The calculations demonstrate a rather large charge transfer of 1.1 electrons from the first neighbour shell to the vacancy.

  7. Mesoscale modeling of vacancy-mediated Si segregation near an edge dislocation in Ni under irradiation

    NASA Astrophysics Data System (ADS)

    Li, Zebo; Trinkle, Dallas R.

    2017-04-01

    We use a continuum method informed by transport coefficients computed using self-consistent mean field theory to model vacancy-mediated diffusion of substitutional Si solutes in FCC Ni near an a/2 [1 1 ¯0 ] (111 ) edge dislocation. We perform two sequential simulations: first under equilibrium boundary conditions and then under irradiation. The strain field around the dislocation induces heterogeneity and anisotropy in the defect transport properties and determines the steady-state vacancy and Si distributions. At equilibrium both vacancies and Si solutes diffuse to form Cottrell atmospheres with vacancies accumulating in the compressive region above the dislocation core while Si segregates to the tensile region below the core. Irradiation raises the bulk vacancy concentration, driving vacancies to flow into the dislocation core. The out-of-equilibrium vacancy fluxes drag Si atoms towards the core, causing segregation to the compressive region, despite Si being an oversized solute in Ni.

  8. NO-sensing performance of vacancy defective monolayer MoS2 predicted by density function theory

    NASA Astrophysics Data System (ADS)

    Li, Feifei; Shi, Changmin

    2018-03-01

    Using density functional theory (DFT), we predict the NO-sensing performance of monolayer MoS2 (MoS2-MLs) with and without MoS3-vacancy/S-vacancy defects. Our theoretical results demonstrate that MoS3- and S-vacancy defective MoS2-MLs show stronger chemisorption and greater electron transfer effects than pure MoS2-MLs. The charge transfer analysis showed pure and defective MoS2-MLs all act as donors. Both MoS3-vacancy and S-vacancy defects induce dramatic changes of electronic properties of MoS2-MLs, which have direct relationship with gas sensing performance. In addition, S-vacancy defect leads to more electrons transfer to NO molecule than MoS3-vacancy defect. The H2O molecule urges more electrons transfer from MoS3- or S-vacancy defective MoS2-MLs to NO molecule. We believe that this calculation results will provide some information for future experiment.

  9. Effect of solute atom concentration on vacancy cluster formation in neutron-irradiated Ni alloys

    NASA Astrophysics Data System (ADS)

    Sato, Koichi; Itoh, Daiki; Yoshiie, Toshimasa; Xu, Qiu; Taniguchi, Akihiro; Toyama, Takeshi

    2011-10-01

    The dependence of microstructural evolution on solute atom concentration in Ni alloys was investigated by positron annihilation lifetime measurements. The positron annihilation lifetimes in pure Ni, Ni-0.05 at.%Si, Ni-0.05 at.%Sn, Ni-Cu, and Ni-Ge alloys were about 400 ps even at a low irradiation dose of 3 × 10 -4 dpa, indicating the presence of microvoids in these alloys. The size of vacancy clusters in Ni-Si and Ni-Sn alloys decreased with an increase in the solute atom concentration at irradiation doses less than 0.1 dpa; vacancy clusters started to grow at an irradiation dose of about 0.1 dpa. In Ni-2 at.%Si, irradiation-induced segregation was detected by positron annihilation coincidence Doppler broadening measurements. This segregation suppressed one-dimensional (1-D) motion of the interstitial clusters and promoted mutual annihilation of point defects. The frequency and mean free path of the 1-D motion depended on the solute atom concentration and the amount of segregation.

  10. Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations

    DOE PAGES

    Zhang, Lipeng; Liu, Bin; Zhuang, Houlong; ...

    2016-04-01

    Point defects and point defect diffusion contribute significantly to the properties of perovskite materials. However, even for the prototypical case of oxygen vacancies in SrTiO 3 (STO), predictions vary widely. Here we present a comprehensive and systematic study of the diffusion barriers for this material. We use density functional theory (DFT) and assess the role of different cell sizes, density functionals, and charge states. Our results show that vacancy-induced octahedral rotations, which are limited by the boundary conditions of the supercell, can significantly affect the computed oxygen vacancy diffusion energy barrier. The diffusion energy barrier of a charged oxygen vacancymore » is lower than that of a neutral one. Unexpectedly, we find that with increasing supercell size, the effects of the oxygen vacancy charge state, the type of DFT exchange and correlation functional on the energy barrier diminish, and the different DFT predictions asymptote to a value in the range of 0.39-0.49 eV. This work provides important insight and guidance that should be considered for investigations of point defect diffusion in other perovskite materials and in oxide superlattices.« less

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Biderman, N. J.; Sundaramoorthy, R.; Haldar, Pradeep

    We conducted two sets of diffusion-reaction numerical simulations using a finite difference method (FDM) in order to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,Ga)Se 2 (CIGS) and Cu 2ZnSn(S, Se) 4 (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 themore » 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. And 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.« less

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

    DOE PAGES

    Biderman, N. J.; Sundaramoorthy, R.; Haldar, Pradeep; ...

    2016-05-13

    We conducted two sets of diffusion-reaction numerical simulations using a finite difference method (FDM) in order to investigate fast impurity diffusion via interstitial sites in vacancy-rich materials such as Cu(In,Ga)Se 2 (CIGS) and Cu 2ZnSn(S, Se) 4 (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 themore » 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. And 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.« less

  13. Vacancies and Vacancy-Mediated Self Diffusion in Cr 2 O 3 : A First-Principles Study

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Medasani, Bharat; Sushko, Maria L.; Rosso, Kevin M.

    Charged and neutral vacancies and vacancy mediated self diffusion in alpha-Cr2O3 were investigated using first principles density functional theory (DFT) and periodic supercell formalism. The vacancy formation energies of charged defects were calculated using the electrostatic finite-size corrections to account for electrostatic interactions between supercells and the corrections for the bandgap underestimation in DFT. Calculations predict that neutral oxygen (O) vacancies are predominant in chromium (Cr)-rich conditions and Cr vacancies with -2 charge state are the dominant defects in O-rich conditions. The charge transition levels of both O and Cr vacancies are deep within the bandgap indicating the stability ofmore » these defects. Transport calculations indicate that vacancy mediated diffusion along the basal plane has lower energy barriers for both O and Cr ions. The most favorable vacancy mediated self diffusion processes correspond to the diffusion of Cr ion in 3+ charge state and O ion in 2- state, respectively. Our calculations reveal that Cr triple defects comprised of Cr in octahedral interstitial sites with two adjacent Cr vacancies along the c-axis have a lower formation energy compared to that of charged Cr vacancies. The formation of such triple defects facilitate Cr self diffusion along the c-axis.« less

  14. Design principles for radiation-resistant solid solutions

    NASA Astrophysics Data System (ADS)

    Schuler, Thomas; Trinkle, Dallas R.; Bellon, Pascal; Averback, Robert

    2017-05-01

    We develop a multiscale approach to quantify the increase in the recombined fraction of point defects under irradiation resulting from dilute solute additions to a solid solution. This methodology provides design principles for radiation-resistant materials. Using an existing database of solute diffusivities, we identify Sb as one of the most efficient solutes for this purpose in a Cu matrix. We perform density-functional-theory calculations to obtain binding and migration energies of Sb atoms, vacancies, and self-interstitial atoms in various configurations. The computed data informs the self-consistent mean-field formalism to calculate transport coefficients, allowing us to make quantitative predictions of the recombined fraction of point defects as a function of temperature and irradiation rate using homogeneous rate equations. We identify two different mechanisms according to which solutes lead to an increase in the recombined fraction of point defects; at low temperature, solutes slow down vacancies (kinetic effect), while at high temperature, solutes stabilize vacancies in the solid solution (thermodynamic effect). Extension to other metallic matrices and solutes are discussed.

  15. Vacancy charged defects in two-dimensional GaN

    NASA Astrophysics Data System (ADS)

    González, Roberto; López-Pérez, William; González-García, Álvaro; Moreno-Armenta, María G.; González-Hernández, Rafael

    2018-03-01

    In this paper, we have studied the structural and electronic properties of vacancy charged defects in the graphene phase (honeycomb type) of gallium nitride (g-GaN) by using first-principle calculations within the framework of the Density Functional Theory. It is found that the vacancies introduce defect levels in the band gap, and these generate a total magnetization in the g-GaN system. The formation energy with different charge states for the vacancies of gallium and nitrogen were calculated, obtaining higher energies than the GaN wurtzite phase (w-GaN). Furthermore, nitrogen vacancies were found to be more stable than gallium vacancies in a whole range of electronic chemical potential. Finally, gallium and nitrogen vacancies produce a nonzero magnetic moment in g-GaN, making it a potential candidate for future spintronics applications.

  16. Two-component density functional theory calculations of positron lifetimes for small vacancy clusters in silicon

    NASA Astrophysics Data System (ADS)

    Makhov, D. V.; Lewis, Laurent J.

    2005-05-01

    The positron lifetimes for various vacancy clusters in silicon are calculated within the framework of the two-component electron-positron density functional theory. The effect of the trapped positron on the electron density and on the relaxation of the structure is investigated. Our calculations show that, contrary to the usual assumption, the positron-induced forces do not compensate in general for electronic inward forces. Thus, geometry optimization is required in order to determine positron lifetime accurately. For the monovacancy and the divacancy, the results of our calculations are in good agreement with the experimental positron lifetimes, suggesting that this approach gives good estimates of positron lifetimes for larger vacancy clusters, required for their correct identification with positron annihilation spectroscopy. As an application, our calculations show that fourfold trivacancies and symmetric fourfold tetravacancies have positron lifetimes similar to monovacancies and divacancies, respectively, and can thus be confused in the interpretation of positron annihilation experiments.

  17. Vacancy-controlled ultrastable nanoclusters in nanostructured ferritic alloys

    PubMed Central

    Zhang, Z. W.; Yao, L.; Wang, X.-L.; Miller, M. K.

    2015-01-01

    A new class of advanced structural materials, based on the Fe-O-vacancy system, has exceptional resistance to high-temperature creep and excellent tolerance to extremely high-dose radiation. Although these remarkable improvements in properties compared to steels are known to be associated with the Y-Ti-O-enriched nanoclusters, the roles of vacancies in facilitating the nucleation of nanoclusters are a long-standing puzzle, due to the experimental difficulties in characterizing vacancies, particularly in-situ while the nanoclusters are forming. Here we report an experiment study that provides the compelling evidence for the presence of significant concentrations of vacancies in Y-Ti-O-enriched nanoclusters in a nanostructured ferritic alloy using a combination of state-of-the-art atom-probe tomography and in situ small angle neutron scattering. The nucleation of nanoclusters starts from the O-enriched solute clustering with vacancy mediation. The nanoclusters grow with an extremely low growth rate through attraction of vacancies and O:vacancy pairs, leading to the unusual stability of the nanoclusters. PMID:26023747

  18. Vacancy-controlled ultrastable nanoclusters in nanostructured ferritic alloys

    DOE PAGES

    Zhang, Z. W.; Yao, L.; Wang, X. -L.; ...

    2015-05-29

    A new class of advanced structural materials, based on the Fe-O-vacancy system, has exceptional resistance to high-temperature creep and excellent tolerance to extremely high-dose radiation. Although these remarkable improvements in properties compared to steels are known to be associated with the Y-Ti-O-enriched nanoclusters, the roles of vacancies in facilitating the nucleation of nanoclusters are a long-standing puzzle, due to the experimental difficulties in characterizing vacancies, particularly in-situ while the nanoclusters are forming. We report an experiment study that provides the compelling evidence for the presence of significant concentrations of vacancies in Y-Ti-O-enriched nanoclusters in a nanostructured ferritic alloy using amore » combination of state-of-the-art atom-probe tomography and in situ small angle neutron scattering. The nucleation of nanoclusters starts from the O-enriched solute clustering with vacancy mediation. The nanoclusters grow with an extremely low growth rate through attraction of vacancies and O:vacancy pairs, leading to the unusual stability of the nanoclusters.« less

  19. Migration mechanisms and diffusion barriers of vacancies in Ga2O3

    NASA Astrophysics Data System (ADS)

    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.

  20. Atomistic models of vacancy-mediated diffusion in silicon

    NASA Astrophysics Data System (ADS)

    Dunham, Scott T.; Wu, Can Dong

    1995-08-01

    Vacancy-mediated diffusion of dopants in silicon is investigated using Monte Carlo simulations of hopping diffusion, as well as analytic approximations based on atomistic considerations. Dopant/vacancy interaction potentials are assumed to extend out to third-nearest neighbor distances, as required for pair diffusion theories. Analysis focusing on the third-nearest neighbor sites as bridging configurations for uncorrelated hops leads to an improved analytic model for vacancy-mediated dopant diffusion. The Monte Carlo simulations of vacancy motion on a doped silicon lattice verify the analytic results for moderate doping levels. For very high doping (≳2×1020 cm-3) the simulations show a very rapid increase in pair diffusivity due to interactions of vacancies with more than one dopant atom. This behavior has previously been observed experimentally for group IV and V atoms in silicon [Nylandsted Larsen et al., J. Appl. Phys. 73, 691 (1993)], and the simulations predict both the point of onset and doping dependence of the experimentally observed diffusivity enhancement.

  1. Numerical Methods for Analysis of Charged Vacancy Diffusion in Dielectric Solids

    DTIC Science & Technology

    2006-12-01

    theory for charged vacancy diffusion in elastic dielectric materials is formulated and implemented numerically in a finite difference code. The...one of the co-authors on neutral vacancy kinetics (Grinfeld and Hazzledine, 1997). The theory is implemented numerically in a finite difference code...accuracy of order ( )2x∆ , using a finite difference approximation (Hoffman, 1992) for the second spatial derivative of φ : ( )21 1 0ˆ2 /i i i i Rxφ

  2. Effect of vacancy defects on generalized stacking fault energy of fcc metals.

    PubMed

    Asadi, Ebrahim; Zaeem, Mohsen Asle; Moitra, Amitava; Tschopp, Mark A

    2014-03-19

    Molecular dynamics (MD) and density functional theory (DFT) studies were performed to investigate the influence of vacancy defects on generalized stacking fault (GSF) energy of fcc metals. MEAM and EAM potentials were used for MD simulations, and DFT calculations were performed to test the accuracy of different common parameter sets for MEAM and EAM potentials in predicting GSF with different fractions of vacancy defects. Vacancy defects were placed at the stacking fault plane or at nearby atomic layers. The effect of vacancy defects at the stacking fault plane and the plane directly underneath of it was dominant compared to the effect of vacancies at other adjacent planes. The effects of vacancy fraction, the distance between vacancies, and lateral relaxation of atoms on the GSF curves with vacancy defects were investigated. A very similar variation of normalized SFEs with respect to vacancy fractions were observed for Ni and Cu. MEAM potentials qualitatively captured the effect of vacancies on GSF.

  3. Oxygen vacancy chain and conductive filament formation in hafnia

    NASA Astrophysics Data System (ADS)

    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. Vacancy–Vacancy Interaction Induced Oxygen Diffusivity Enhancement in Undoped Nonstoichiometric Ceria

    DOE PAGES

    Yuan, Fenglin; Zhang, Yanwen; Weber, William J.

    2015-05-19

    In this paper, molecular dynamics simulations and molecular static calculations have been used to systematically study oxygen vacancy transport in undoped nonstoichiometric ceria. A strong oxygen diffusivity enhancement appears in the vacancy concentration range of 2–4% over the temperature range from 1000 to 2000 K. An Arrhenius ion diffusion mechanism by vacancy hopping along the (100) direction is unambiguously identified, and an increasing trend of both the oxygen migration barrier and the prefactor with increasing vacancy concentration is observed. Within the framework of classical diffusion theory, a weak concentration dependence of the prefactor in oxygen vacancy migration is shown tomore » be crucial for explaining the unusual fast oxygen ion migration in the low concentration range and consequently the appearance of a maximum in oxygen diffusivity. Finally, a representative (100) direction interaction model is constructed to identify long-range vacancy–vacancy interaction as the structural origin of the positive correlation between oxygen migration barrier and vacancy concentration.« less

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

    NASA Astrophysics Data System (ADS)

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  7. Point defect induced segregation of alloying solutes in α-Fe

    NASA Astrophysics Data System (ADS)

    You, Yu-Wei; Zhang, Yange; Li, Xiangyan; Xu, Yichun; Liu, C. S.; Chen, J. L.; Luo, G.-N.

    2016-10-01

    Segregation of alloying solute toward clusters and precipitates can result in hardening and embrittlement of ferritic and ferritic/martensitic steels in aging nuclear power plants. Thus, it is essential to study the segregation of solute in α-Fe. In this study, the segregation of eight kinds of alloying solutes (Al, Si, P, S, Ga, Ge, As, Se) in defect-free system and at vacancy, divacancy, and self-interstitial atom in α-Fe has been systematically studied by first-principles calculations. We find that it is energetically favorable for multiple solute S or Se atoms to segregate in defect-free system to form solute clusters, whereas it is very difficult for the other solute atoms to form the similar clusters. With the presence of vacancy and divacancy, the segregation of all the solutes are significantly promoted to form vacancy-solute and divacancy-solute clusters. The divacancy-solute cluster is more stable than the vacancy-solute cluster. The most-stable self-interstitial atom 〈110〉 dumbbell is also found to tightly bind with multiple solute atoms. The 〈110〉-S is even more stable than divacancy-S cluster. Meanwhile, the law of mass action is employed to predict the concentration evolution of vacancy-Si, vacancy-P, and vacancy-S clusters versus temperature and vacancy concentration.

  8. Vacancy-induced dislocations within grains for high-performance PbSe thermoelectrics

    DOE PAGES

    Chen, Zhiwei; Ge, Binghui; Li, Wen; ...

    2017-01-04

    To minimize the lattice thermal conductivity in thermoelectrics, strategies typically focus on the scattering of low-frequency phonons by interfaces and high-frequency phonons by point defects. In addition, scattering of mid-frequency phonons by dense dislocations, localized at the grain boundaries, has been shown to reduce the lattice thermal conductivity and improve the thermoelectric performance. Here we propose a vacancy engineering strategy to create dense dislocations in the grains. In Pb 1$-$xSb 2x/3Se solid solutions, cation vacancies are intentionally introduced, where after thermal annealing the vacancies can annihilate through a number of mechanisms creating the desired dislocations homogeneously distributed within the grains.more » This leads to a lattice thermal conductivity as low as 0.4Wm -1 K -1 and a high thermoelectric figure of merit, which can be explained by a dislocation scattering model. As a result, the vacancy engineering strategy used here should be equally applicable for solid solution thermoelectrics and provides a strategy for improving zT.« less

  9. Strain controlled ferromagnetic-ferrimagnetic transition and vacancy formation energy of defective graphene.

    PubMed

    Zhang, Yajun; Sahoo, Mpk; Wang, Jie

    2016-09-23

    Single vacancy (SV)-induced magnetism in graphene has attracted much attention motivated by its potential in achieving new functionalities. However, a much higher vacancy formation energy limits its direct application in electronic devices and the dependency of spin interaction on the strain is unclear. Here, through first-principles density-functional theory calculations, we investigate the possibility of strain engineering towards lowering vacancy formation energy and inducing new magnetic states in defective graphene. It is found that the SV-graphene undergoes a phase transition from an initial ferromagnetic state to a ferrimagnetic state under a biaxial tensile strain. At the same time, the biaxial tensile strain significantly lowers the vacancy formation energy. The charge density, density of states and band theory successfully identify the origin and underlying physics of the transition. The predicted magnetic phase transition is attributed to the strain driven spin flipping at the C-atoms nearest to the SV-site. The magnetic semiconducting graphene induced by defect and strain engineering suggests an effective way to modulate both spin and electronic degrees of freedom in future spintronic devices.

  10. Atomic layer confined vacancies for atomic-level insights into carbon dioxide electroreduction

    NASA Astrophysics Data System (ADS)

    Gao, Shan; Sun, Zhongti; Liu, Wei; Jiao, Xingchen; Zu, Xiaolong; Hu, Qitao; Sun, Yongfu; Yao, Tao; Zhang, Wenhua; Wei, Shiqiang; Xie, Yi

    2017-02-01

    The role of oxygen vacancies in carbon dioxide electroreduction remains somewhat unclear. Here we construct a model of oxygen vacancies confined in atomic layer, taking the synthetic oxygen-deficient cobalt oxide single-unit-cell layers as an example. Density functional theory calculations demonstrate the main defect is the oxygen(II) vacancy, while X-ray absorption fine structure spectroscopy reveals their distinct oxygen vacancy concentrations. Proton transfer is theoretically/experimentally demonstrated to be a rate-limiting step, while energy calculations unveil that the presence of oxygen(II) vacancies lower the rate-limiting activation barrier from 0.51 to 0.40 eV via stabilizing the formate anion radical intermediate, confirmed by the lowered onset potential from 0.81 to 0.78 V and decreased Tafel slope from 48 to 37 mV dec-1. Hence, vacancy-rich cobalt oxide single-unit-cell layers exhibit current densities of 2.7 mA cm-2 with ca. 85% formate selectivity during 40-h tests. This work establishes a clear atomic-level correlation between oxygen vacancies and carbon dioxide electroreduction.

  11. Strain-Engineered Oxygen Vacancies in CaMnO3 Thin Films.

    PubMed

    Chandrasena, Ravini U; Yang, Weibing; Lei, Qingyu; Delgado-Jaime, Mario U; Wijesekara, Kanishka D; Golalikhani, Maryam; Davidson, Bruce A; Arenholz, Elke; Kobayashi, Keisuke; Kobata, Masaaki; de Groot, Frank M F; Aschauer, Ulrich; Spaldin, Nicola A; Xi, Xiaoxing; Gray, Alexander X

    2017-02-08

    We demonstrate a novel pathway to control and stabilize oxygen vacancies in complex transition-metal oxide thin films. Using atomic layer-by-layer pulsed laser deposition (PLD) from two separate targets, we synthesize high-quality single-crystalline CaMnO 3 films with systematically varying oxygen vacancy defect formation energies as controlled by coherent tensile strain. The systematic increase of the oxygen vacancy content in CaMnO 3 as a function of applied in-plane strain is observed and confirmed experimentally using high-resolution soft X-ray absorption spectroscopy (XAS) in conjunction with bulk-sensitive hard X-ray photoemission spectroscopy (HAXPES). The relevant defect states in the densities of states are identified and the vacancy content in the films quantified using the combination of first-principles theory and core-hole multiplet calculations with holistic fitting. Our findings open up a promising avenue for designing and controlling new ionically active properties and functionalities of complex transition-metal oxides via strain-induced oxygen-vacancy formation and ordering.

  12. Comparison of non-ideal solution theories for multi-solute solutions in cryobiology and tabulation of required coefficients.

    PubMed

    Zielinski, Michal W; McGann, Locksley E; Nychka, John A; Elliott, Janet A W

    2014-10-01

    Thermodynamic solution theories allow the prediction of chemical potentials in solutions of known composition. In cryobiology, such models are a critical component of many mathematical models that are used to simulate the biophysical processes occurring in cells and tissues during cryopreservation. A number of solution theories, both thermodynamically ideal and non-ideal, have been proposed for use with cryobiological solutions. In this work, we have evaluated two non-ideal solution theories for predicting water chemical potential (i.e. osmolality) in multi-solute solutions relevant to cryobiology: the Elliott et al. form of the multi-solute osmotic virial equation, and the Kleinhans and Mazur freezing point summation model. These two solution theories require fitting to only single-solute data, although they can make predictions in multi-solute solutions. The predictions of these non-ideal solution theories were compared to predictions made using ideal dilute assumptions and to available literature multi-solute experimental osmometric data. A single, consistent set of literature single-solute solution data was used to fit for the required solute-specific coefficients for each of the non-ideal models. Our results indicate that the two non-ideal solution theories have similar overall performance, and both give more accurate predictions than ideal models. These results can be used to select between the non-ideal models for a specific multi-solute solution, and the updated coefficients provided in this work can be used to make the desired predictions. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

  13. Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

    NASA Astrophysics Data System (ADS)

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  15. Automatic numerical evaluation of vacancy-mediated transport for arbitrary crystals: Onsager coefficients in the dilute limit using a Green function approach

    NASA Astrophysics Data System (ADS)

    Trinkle, Dallas R.

    2017-10-01

    A general solution for vacancy-mediated diffusion in the dilute-vacancy/dilute-solute limit for arbitrary crystal structures is derived from the master equation. A general numerical approach to the vacancy lattice Green function reduces to the sum of a few analytic functions and numerical integration of a smooth function over the Brillouin zone for arbitrary crystals. The Dyson equation solves for the Green function in the presence of a solute with arbitrary but finite interaction range to compute the transport coefficients accurately, efficiently and automatically, including cases with very large differences in solute-vacancy exchange rates. The methodology takes advantage of the space group symmetry of a crystal to reduce the complexity of the matrix inversion in the Dyson equation. An open-source implementation of the algorithm is available, and numerical results are presented for the convergence of the integration error of the bare vacancy Green function, and tracer correlation factors for a variety of crystals including wurtzite (hexagonal diamond) and garnet.

  16. An empirical potential for simulating vacancy clusters in tungsten.

    PubMed

    Mason, D R; Nguyen-Manh, D; Becquart, C S

    2017-12-20

    We present an empirical interatomic potential for tungsten, particularly well suited for simulations of vacancy-type defects. We compare energies and structures of vacancy clusters generated with the empirical potential with an extensive new database of values computed using density functional theory, and show that the new potential predicts low-energy defect structures and formation energies with high accuracy. A significant difference to other popular embedded-atom empirical potentials for tungsten is the correct prediction of surface energies. Interstitial properties and short-range pairwise behaviour remain similar to the Ackford-Thetford potential on which it is based, making this potential well-suited to simulations of microstructural evolution following irradiation damage cascades. Using atomistic kinetic Monte Carlo simulations, we predict vacancy cluster dissociation in the range 1100-1300 K, the temperature range generally associated with stage IV recovery.

  17. Localized versus itinerant states created by multiple oxygen vacancies in SrTiO3

    NASA Astrophysics Data System (ADS)

    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.

  18. First-principles study of Ga-vacancy induced magnetism in β-Ga2O3.

    PubMed

    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.

  19. Influence of vacancy defect on surface feature and adsorption of Cs on GaN(0001) surface.

    PubMed

    Ji, Yanjun; Du, Yujie; Wang, Meishan

    2014-01-01

    The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at B(Ga) site on N vacancy defect surface. The E(ads) of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable.

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

    PubMed

    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.

  1. Influence of Vacancy Defect on Surface Feature and Adsorption of Cs on GaN(0001) Surface

    PubMed Central

    Ji, Yanjun; Du, Yujie; Wang, Meishan

    2014-01-01

    The effects of Ga and N vacancy defect on the change in surface feature, work function, and characteristic of Cs adsorption on a (2 × 2) GaN(0001) surface have been investigated using density functional theory with a plane-wave ultrasoft pseudopotential method based on first-principles calculations. The covalent bonds gain strength for Ga vacancy defect, whereas they grow weak for N vacancy defect. The lower work function is achieved for Ga and N vacancy defect surfaces than intact surface. The most stable position of Cs adatom on Ga vacancy defect surface is at T1 site, whereas it is at BGa site on N vacancy defect surface. The E ads of Cs on GaN(0001) vacancy defect surface increases compared with that of intact surface; this illustrates that the adsorption of Cs on intact surface is more stable. PMID:25126599

  2. Stability of vacancy-type defect clusters in Ni based on first-principles and molecular dynamics simulations

    DOE PAGES

    Zhao, Shijun; Zhang, Yanwen; Weber, William J.

    2017-10-17

    Using first-principles calculations based on density-functional theory, the energetics of different vacancy-type defects, including voids, stacking fault tetrahedra (SFT) and vacancy loops, in Ni are investigated. It is found that voids are more stable than SFT at 0 K, which is also the case after taking into account the volumetric strains. By carrying out ab initio molecular dynamics simulations at temperatures up to 1000 K, direct transformations from vacancy loops and voids into SFT are observed. Our results suggest the importance of temperature effects in determining thermodynamic stability of vacancy clusters in face-centered cubic metals.

  3. Periodic density functional theory study of ethylene hydrogenation over Co3O4 (1 1 1) surface: The critical role of oxygen vacancies

    NASA Astrophysics Data System (ADS)

    Lu, Jinhui; Song, JiaJia; Niu, Hongling; Pan, Lun; Zhang, Xiangwen; Wang, Li; Zou, Ji-Jun

    2016-05-01

    Recently, metal oxides are attracting increasing interests as hydrogenation catalyst. Herein we studied the hydrogenation of ethylene on perfect and oxygen defective Co3O4 (1 1 1) using periodic density functional theory. The energetics and pathways of ethylene hydrogenation to ethane were determined. We have demonstrated that (i) H2 dissociation on Co3O4 is a complicated two-step process through a heterolytic cleavage, followed by the migration of H atom and finally yields the homolytic product on both perfect and oxygen defective Co3O4 (1 1 1) surfaces easily. (ii) After introducing the surface oxygen vacancy, the stepwise hydrogenation of ethylene by atomic hydrogen is much easier than that on perfect surface due to the weaker bond strength of OH group. The strength of Osbnd H bond is a crucial factor for the hydrogenation reaction which involves the breakage of Osbnd H bond. The formation of oxygen vacancy increases the electronic charges at the adjacent surface O, which reduces its capability of further gaining electrons from adsorbed atomic hydrogen and then weakens the strength of Osbnd H bond. These results emphasize the importance of the oxygen vacancies for hydrogenation on metal oxides.

  4. First-principles study of stability of helium-vacancy complexes below tungsten surfaces

    NASA Astrophysics Data System (ADS)

    Yang, L.; Bergstrom, Z. J.; Wirth, B. D.

    2018-05-01

    Density function theory calculations have been performed to study the stability of small helium-vacancy (He-V) complexes near tungsten (W) surfaces of different orientations. The results show that the stability of vacancies and He-V complexes near W surfaces depends on surface orientation. However, as the depth below the surface increased beyond about 0.65-0.8 nm, the stability of He-V complexes is similar to the bulk. The formation energies of single vacancies and di-vacancies at depths less than 0.2 nm below the W(110) surface are higher than for W(100) or W(111) surfaces, but have lower energies at depths between 0.2 and 0.65 nm. The formation energies of He-V complexes below W surfaces are sensitive to the geometric orientation of the He and vacancy, especially below the W(111) surface. Within about 0.2 nm of the top layer of the three W surfaces, neither a vacancy nor a di-vacancy can trap He. Because of the lower formation energy of He-V complexes and higher He binding energy to vacancies below the W(110) surface, the He desorption from the W(110) surface is less likely to occur than from the W(100) and W(111) surfaces. Our results provide fundamental insight into the differences in surface morphology changes observed in single W crystals with different surface orientations under He plasma exposure.

  5. Recombination driven vacancy motion - a mechanism of memristive switching in oxides

    NASA Astrophysics Data System (ADS)

    Shen, Xiao; Puzyrev, Yevgeniy S.; Pantelides, Sokrates T.

    2014-03-01

    Wide-band gap oxides with high O deficiencies are attractive memristive materials for applications. However, the details of the defect dynamics remain elusive, especially regarding what drives the defect motion to form the conducting state. While the external field is often cited as the driving force, we report an investigation of memristive switching in polycrystalline ZnO and propose a new mechanism. Using results from density functional theory calculations, we show that the motion of O vacancies during switching to the conductive state is not driven by the electric field, but by recombination of carriers at these vacancies, which transfers energy to the defects and greatly enhances their diffusion. Such mechanism originates from the large structural change of O vacancies upon capturing electrons. In addition, contrary to the hypothesis that memristive switching in polycrystalline materials is facilitated by the defect motion along the grain boundary (GB), we show in our system the vacancies move perpendicular to the GB, attaching and detaching from it during the switching process. We call it recombination driven vacancy breathing. This work is supported by NSF Grant DMR-1207241 and NSF XSEDE grant DMR-130121.

  6. Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide

    DOE PAGES

    Goyal, Anuj; Phillpot, Simon R.; Subramanian, Gopinath; ...

    2015-03-03

    We present a detailed mechanism of, and the effect of homogeneous strains on, the migration of uranium vacancies in UO 2. Vacancy migration pathways and barriers are identified using density functional theory and the effect of uniform strain fields are accounted for using the dipole tensor approach. We report complex migration pathways and noncubic symmetry associated with the uranium vacancy in UO 2 and show that these complexities need to be carefully accounted for to predict the correct diffusion behavior of uranium vacancies. We show that under homogeneous strain fields, only the dipole tensor of the saddle with respect tomore » the minimum is required to correctly predict the change in the energy barrier between the strained and the unstrained case. Diffusivities are computed using kinetic Monte Carlo simulations for both neutral and fully charged state of uranium single and divacancies. We calculate the effect of strain on migration barriers in the temperature range 800–1800 K for both vacancy types. Homogeneous strains as small as 2% have a considerable effect on diffusivity of both single and divacancies of uranium, with the effect of strain being more pronounced for single vacancies than divacancies. In contrast, the response of a given defect to strain is less sensitive to changes in the charge state of the defect. Further, strain leads to anisotropies in the mobility of the vacancy and the degree of anisotropy is very sensitive to the nature of the applied strain field for strain of equal magnitude. Our results indicate that the influence of strain on vacancy diffusivity will be significantly greater when single vacancies dominate the defect structure, such as sintering, while the effects will be much less substantial under irradiation conditions where divacancies dominate.« less

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

    NASA Astrophysics Data System (ADS)

    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.

  8. Vacancies and holes in bulk and at 180° domain walls in lead titanate

    NASA Astrophysics Data System (ADS)

    Paillard, Charles; Geneste, Grégory; Bellaiche, Laurent; Dkhil, Brahim

    2017-12-01

    Domain walls (DWs) in ferroic materials exhibit a plethora of unexpected properties that are different from the adjacent ferroic domains. Still, the intrinsic/extrinsic origin of these properties remains an open question. Here, density functional theory calculations are used to investigate the interaction between vacancies and 180° DWs in the prototypical ferroelectric PbTiO3, with a special emphasis on cationic vacancies and released holes. All vacancies are more easily formed within the DW than in the domains. This is interpreted, using a phenomenological model, as the partial compensation of an extra-tensile stress when the defect is created inside the DW. Oxygen vacancies are found to be always fully ionized, independently of the thermodynamic conditions, while cationic vacancies can be either neutral or partially ionized (oxygen-rich conditions), or fully ionized (oxygen-poor conditions). Therefore, in oxidizing conditions, holes are induced by neutral and partially ionized Pb vacancies. In the bulk PbTiO3, these holes are more stable as delocalized rather than small polarons, but at DWs, the two forms are found to be possible.

  9. Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions

    PubMed Central

    Donovan, Preston; Chehreghanianzabi, Yasaman; Rathinam, Muruhan; Zustiak, Silviya Petrova

    2016-01-01

    The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or are fitted and do not have a physical meaning. Here, for the first time, we develop a homogenization theory framework for the prediction of effective solute diffusivity in macromolecular environments based on physical parameters that are easily measurable and not specific to the macromolecule-solute-solvent system. Homogenization theory is useful for situations where knowledge of fine-scale parameters is used to predict bulk system behavior. As a first approximation, we focus on a model where the solute is subjected to obstructed diffusion via stationary spherical obstacles. We find that the homogenization theory results agree well with computationally more expensive Monte Carlo simulations. Moreover, the homogenization theory agrees with effective diffusivities of a solute in dilute and semi-dilute polymer solutions measured using fluorescence correlation spectroscopy. Lastly, we provide a mathematical formula for the effective diffusivity in terms of a non-dimensional and easily measurable geometric system parameter. PMID:26731550

  10. Homogenization Theory for the Prediction of Obstructed Solute Diffusivity in Macromolecular Solutions.

    PubMed

    Donovan, Preston; Chehreghanianzabi, Yasaman; Rathinam, Muruhan; Zustiak, Silviya Petrova

    2016-01-01

    The study of diffusion in macromolecular solutions is important in many biomedical applications such as separations, drug delivery, and cell encapsulation, and key for many biological processes such as protein assembly and interstitial transport. Not surprisingly, multiple models for the a-priori prediction of diffusion in macromolecular environments have been proposed. However, most models include parameters that are not readily measurable, are specific to the polymer-solute-solvent system, or are fitted and do not have a physical meaning. Here, for the first time, we develop a homogenization theory framework for the prediction of effective solute diffusivity in macromolecular environments based on physical parameters that are easily measurable and not specific to the macromolecule-solute-solvent system. Homogenization theory is useful for situations where knowledge of fine-scale parameters is used to predict bulk system behavior. As a first approximation, we focus on a model where the solute is subjected to obstructed diffusion via stationary spherical obstacles. We find that the homogenization theory results agree well with computationally more expensive Monte Carlo simulations. Moreover, the homogenization theory agrees with effective diffusivities of a solute in dilute and semi-dilute polymer solutions measured using fluorescence correlation spectroscopy. Lastly, we provide a mathematical formula for the effective diffusivity in terms of a non-dimensional and easily measurable geometric system parameter.

  11. Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles

    DOE PAGES

    Samolyuk, German D.; Osetsky, Yury N.; Stoller, Roger E.

    2016-12-03

    Tungsten and its alloys are the primary candidate materials for plasma-facing components in fusion reactors. The material is exposed to high-energy neutrons and the high flux of helium and hydrogen atoms. In this paper, we have studied the properties of vacancy clusters and their interaction with H and He in W using density functional theory. Convergence of calculations with respect to modeling cell size was investigated. It is demonstrated that vacancy cluster formation energy converges with small cells with a size of 6 × 6 × 6 (432 lattice sites) enough to consider a microvoid of up to six vacanciesmore » with high accuracy. Most of the vacancy clusters containing fewer than six vacancies are unstable. Introducing He or H atoms increases their binding energy potentially making gas-filled bubbles stable. Finally, according to the results of the calculations, the H 2 molecule is unstable in clusters containing six or fewer vacancies.« less

  12. Vacancy-mediated fcc/bcc phase separation in Fe1 -xNix ultrathin films

    NASA Astrophysics Data System (ADS)

    Menteş, T. O.; Stojić, N.; Vescovo, E.; Ablett, J. M.; Niño, M. A.; Locatelli, A.

    2016-08-01

    The phase separation occurring in Fe-Ni thin films near the Invar composition is studied by using high-resolution spectromicroscopy techniques and density functional theory calculations. Annealed at temperatures around 300 ∘C ,Fe0.70Ni0.30 films on W(110) break into micron-sized bcc and fcc domains with compositions in agreement with the bulk Fe-Ni phase diagram. Ni is found to be the diffusing species in forming the chemical heterogeneity. The experimentally determined energy barrier of 1.59 ±0.09 eV is identified as the vacancy formation energy via density functional theory calculations. Thus, the principal role of the surface in the phase separation process is attributed to vacancy creation without interstitials.

  13. Anisotropic vacancy-mediated phonon mode softening in Sm and Gd doped ceria.

    PubMed

    Jung, Dong-Hyuk; Lee, Ji-Hwan; Kilic, Mehmet Emin; Soon, Aloysius

    2018-04-18

    Ceria doped with Sm and Gd (SDC and GDC) has been suggested as a promising candidate for the electrolyte used in solid oxide fuel cells (SOFCs), since it has relatively high oxygen ion conductivity at intermediate temperature. There have been many previous experimental and computational studies to investigate the properties, structure, and effect of vacancies, etc. for SDC and GDC. However, in these previous studies, it is commonly assumed that the interaction between oxygen vacancies is negligible and many focus only on the mono-vacancy system. In addition, the possibility of anisotropic vibrational motion of the oxygen ions around vacancies is often neglected. In this paper, using both first-principle density-functional theory and classical molecular dynamics calculations, we investigate the structural and vibrational properties of the optimized SDC and GDC structures, such as bonding analysis, phonon density-of-state and mean-square-displacement of the oxygen ions. Also, we report the direction-dependent vibrations at the specific frequency of the oxygen ions near the vacancies, activation energies, and diffusion coefficients of SDC and GDC which can extend our understanding of diffusion dynamics in doped ceria-based electrolytes for SOFC applications.

  14. Stability enhancement of Cu2S against Cu vacancy formation by Ag alloying.

    PubMed

    Barman, Sajib K; Huda, Muhammad N

    2018-04-25

    As a potential solar absorber material, Cu 2 S has proved its importance in the field of renewable energy. However, almost all the known minerals of Cu 2 S 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 Cu 2 S which has an acanthite-like structure was found to be preferable than the well-known low chalcocite Cu 2 S. 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 Cu 2 S. 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 Cu 2 S, and proposed a possible route to stabilize Cu 2 S against Cu vacancy formations by alloying it with Ag.

  15. Stability enhancement of Cu2S against Cu vacancy formation by Ag alloying

    NASA Astrophysics Data System (ADS)

    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. Chemical manipulation of oxygen vacancy and antibacterial activity in ZnO.

    PubMed

    V, Lakshmi Prasanna; Vijayaraghavan, Rajagopalan

    2017-08-01

    Pure and doped ZnO (cation and anion doping) compositions have been designed in order to manipulate oxygen vacancy and antibacterial activity of ZnO. In this connection, we have synthesized and characterized micron sized ZnO, N doped micron sized ZnO, nano ZnO, nano Na and La doped ZnO. The intrinsic vacancies in pure ZnO and the vacancies created by N and Na doping in ZnO have been confirmed by X-ray Photoelectron Spectroscopy(XPS) and Photoluminiscence Spectroscopy(PL). Reactive oxygen species (ROS) such as hydroxyl radicals, superoxide radicals and H 2 O 2 responsible for antibacterial activity have been estimated by PL, UV-Vis spectroscopy and KMnO 4 titrations respectively. It was found that nano Na doped ZnO releases highest amount of ROS followed by nano ZnO, micron N doped ZnO while micron ZnO releases the least amount of ROS. The concentration of vacancies follows the same sequence. This illustrates directly the correlation between ROS and oxygen vacancy in well designed pure and doped ZnO. For the first time, material design in terms of cation doping and anion doping to tune oxygen vacancies has been carried out. Interaction energy (E g ), between the bacteria and nanoparticles has been calculated based on Extended Derjaguin-Landau-Verwey-Overbeek (EDLVO) theory and is correlated with antibacterial activity. Copyright © 2017 Elsevier B.V. All rights reserved.

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

    PubMed Central

    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

  18. Surface vacancies concentration of CeO2(1 1 1) using kinetic Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Mattiello, S.; Kolling, S.; Heiliger, C.

    2016-01-01

    Kinetic Monte Carlo simulations (kMC) are useful tools for the investigation of the dynamics of surface properties. Within this method we investigate the oxygen vacancy concentration of \\text{Ce}{{\\text{O}}2}(1 1 1) at ultra high vacuum conditions (UHV). In order to achieve first principles calculations the input for the simulations, i.e. energy barriers for the microscopic processes, we use density functional theory (DFT) results from literature. We investigate the possibility of ad- and desorption of oxygen on ceria as well as the diffusion of oxygen vacancies to and from the subsurface. In particular, we focus on the vacancy surface concentration as well as on the ratio of the number of subsurface vacancies to the number of vacancies at the surface. The comparison of our dynamically obtained results to the experimental findings leads to several issues. In conclusion, we can claim a substantial incompatibility of the experimental results and the dynamical calculation using DFT inputs.

  19. Calculation of the electron structure of vacancies and their compensated states in III-VI semiconductors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Mehrabova, M. A., E-mail: Mehrabova@mail.ru; Madatov, R. S.

    2011-08-15

    The Green's functions theory and the bond-orbital model are used as a basis for calculations of the electron structure of local defects-specifically, vacancies and their compensated states in III-VI semiconductors. The energy levels in the band gap are established, and the changes induced in the electron densities in the GaS, GaSe, and InSe semiconductors by anion and cation vacancies and their compensated states are calculated. It is established that, if a vacancy is compensated by an atom of an element from the same subgroup with the same tetrahedral coordination and if the ionic radius of the compensating atom is smallermore » than that of the substituted atom, the local levels formed by the vacancy completely disappear. It is shown that this mechanism of compensation of vacancies provides a means not only for recovering the parameters of the crystal, but for improving the characteristics of the crystal as well.« less

  20. 24 CFR 983.254 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... vacancy (and notwithstanding the reasonable good faith efforts of the PHA to fill such vacancies), the PHA... on the PHA waiting list referred by the PHA. (3) The PHA and the owner must make reasonable good faith efforts to minimize the likelihood and length of any vacancy. (b) Reducing number of contract...

  1. Mechanism for suppression of radiation-induced segregation by oversized solute addition in austenitic stainless steel

    NASA Astrophysics Data System (ADS)

    Hackett, Micah Jeremiah

    The objective of this thesis is to quantify the effect of oversized solutes on radiation-induced segregation in austenitic stainless steels and to determine the mechanism of this effect. Zr or Hf additions to austenitic stainless steels demonstrated a reduction in radiation-induced segregation of Cr and Ni at the grain boundary after proton irradiation at 400°C and 500°C to low doses, but the solute effect disappeared at higher doses. Rate theory modeling of RIS was extended to incorporate a solute-vacancy trapping mechanism to predict the effect of solutes on RIS. The model showed that RIS is most sensitive to the solute-vacancy binding energy. First principles calculations were used to determine a binding energy of 1.08 eV for Zr and 0.71 eV for Hf. Model and experiment agreed in showing suppression of Cr depletion at doses of 3 dpa at 400°C and 1 dpa at 500°C, and experimental results were consistent with the model in showing greater effectiveness of Zr relative to Hf due to a larger binding energy. The dislocation loop microstructure was measured at 400°C, 3 and 7 dpa, and a significant decrease in loop density and total loop line length in the oversized solute alloys relative to the reference alloys. The loop microstructure results were consistent with RIS results by confirming enhanced recombination of point defects by solute-vacancy trapping. Increases in RIS with dose indicated a loss of solute effectiveness, which was consistent with an observed increase in loop line length from 3 to 7 dpa. The loss of solute effectiveness at high dose is attributed to a loss of oversized solute from the matrix due to coarsening of carbide precipitates. X-ray diffraction identified a microstructure with ZrC or HfC precipitates prior to irradiation. Precipitate coarsening was identified as the most likely mechanism for the loss of solute effectiveness on RIS by the following: (1) diffusion analysis suggested significant solute diffusion by the vacancy flux to

  2. Adsorption Study of a Water Molecule on Vacancy-Defected Nonpolar CdS Surfaces

    PubMed Central

    2017-01-01

    A detailed understanding of the water–semiconductor interface is of major importance for elucidating the molecular interactions at the photocatalyst’s surface. Here, we studied the effect of vacancy defects on the adsorption of a water molecule on the (101̅0) and (112̅0) CdS surfaces, using spin-polarized density functional theory. We observed that the local spin polarization did not persist for most of the cationic vacancies on the surfaces, unlike in bulk, owing to surface reconstructions caused by displaced S atoms. This result suggests that cationic vacancies on these surfaces may not be the leading cause of the experimentally observed magnetism in CdS nanostructures. The surface vacancies are predominantly nonmagnetic except for one case, where a magnetic cationic vacancy is relatively stable due to constraints posed by the (101̅0) surface geometry. At this particular magnetic defect site, we found a very strong interaction with the H2O molecule leading to a case of chemisorption, where the local spin polarization vanishes concurrently. At the same defect site, adsorption of an O2 molecule was also simulated, and the results were found to be consistent with experimental electron paramagnetic resonance findings for powdered CdS. The anion vacancies on these surfaces were always found to be nonmagnetic and did not affect the water adsorption at these surfaces. PMID:28539988

  3. Influence of surface vacancy defects on the carburisation of Fe 110 surface by carbon monoxide

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chakrabarty, Aurab, E-mail: aurab.chakrabarty@qatar.tamu.edu; Bouhali, Othmane; Mousseau, Normand

    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 ofmore » 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.« less

  4. Correlation factors for atomic diffusion in nondilute multicomponent alloys with arbitrary vacancy concentration

    NASA Astrophysics Data System (ADS)

    Tahir-Kheli, R. A.

    1983-09-01

    Vacancy-assisted tracer diffusion in a multicomponent kinetic alloy consisting of xλ N atoms with hopping rate Jλ (where λ≡A, B, C, etc.) and υN vacancies (where υ=1-λxλ) distributed randomly over a regular d-dimensional (where d>=2) hypercubic, or close-packed, lattice of N sites is analyzed through a self-consistent renormalization of a recent theory of Tahir-Kheli and Elliott combined with a generalization of concepts introduced by Manning. The result for the tracer-diffusion correlation factor is the following: ftr=H''(tr)[H''(tr)+2J0], where J0 is the tracer-hopping rate, H''(tr) is a generalized effective vacancy escape frequency, H''(tr)=[M(1-υ)[J0υftr+Jeff], where Jeff is an effective hopping rate of the background atoms averaged with a weighting factor proportional to xλ and fλ, i.e., Jeff=λ(Jλxλfλ)λ(xλfλ) and M=-(1+<θ>)<θ>. For a single-component alloy, with particle concentration x, Jλ=J, and vacancy concentration υ=1-x our theory provides an excellent overall description of the correlation factor as long as JJ0>~z-2. Indeed, even for J-->0, the calculated results agree with the Monte Carlo estimates, except in the immediate vicinity of the percolation threshold, υp, which is located self-consistently to an accuracy of the order 1z.

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

    NASA Astrophysics Data System (ADS)

    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.

  6. Effect of the introduction of oxide ion vacancies into cubic fluorite-type rare earth oxides on the NO decomposition catalysis

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Masui, Toshiyuki; Nagai, Ryosuke; Imanaka, Nobuhito, E-mail: imanaka@chem.eng.osaka-u.ac.jp

    2014-12-15

    Cubic fluorite-type solid solutions based on Pr{sub 6}O{sub 11} and CeO{sub 2} were synthesized and oxide anion vacancies were intentionally introduced into the cubic fluorite-type lattice through the charge compensating mechanism by Mg{sup 2+} and/or Ca{sup 2+} doping into their lattices. The oxide anion vacancies bring about positive effect on NO decomposition catalysis. The reason for the increase in the catalytic activity was attributed to defect fluorite-type structures close to the C-type cubic one, because C-type cubic rare earth oxides, in which one-quarter of the oxygen atoms in the fluorite-type structure are removed, show high NO decomposition activity. In particular,more » the positive effect of the formation of oxide anion vacancies was significant for Pr{sub 6}O{sub 11} and its solid solutions, because the molar volume of Pr{sub 6}O{sub 11} is larger than that of CeO{sub 2}, and Pr{sub 6}O{sub 11} contains Pr{sup 3+} as well as Pr{sup 4+} and thereby a small amount of oxide anion vacancies exist inherently in the lattice. - Graphical abstract: Oxide anion vacancies intentionally introduced into the cubic fluorite-type lattice bring about positive effect on NO decomposition catalysis. - Highlights: • Cubic fluorite-type solid solutions were synthesized. • Oxide anion vacancies were intentionally introduced into the cubic fluorite-type lattice. • The oxide anion vacancies bring about positive effect on NO decomposition catalysis. • The activity was enhanced by making the structure close to the C-type cubic one.« less

  7. Vacancy-mediated fcc/bcc phase separation in Fe 1-xNi x ultrathin films

    DOE PAGES

    Mentes, T. O.; Stojic, N.; Vescovo, E.; ...

    2016-08-01

    The phase separation occurring in Fe-Ni thin lms near the Invar composition is studied by using high resolution spectromicroscopy techniques and density functional theory calculations. Annealed at temperatures around 300 C, Fe 0.70Ni 0.30 lms on W(110) break into micron-sized bcc and fcc domains with compositions in agreement with the bulk Fe-Ni phase diagram. Ni is found to be the di using species in forming the chemical heterogeneity. The experimentally-determined energy barrier of 1.59 0.09 eV is identi ed as the vacancy formation energy via density functional theory calculations. Thus, the principal role of the surface in the phase separationmore » process is attributed to vacancy creation without interstitials.« less

  8. Passivating the sulfur vacancy in monolayer MoS2

    NASA Astrophysics Data System (ADS)

    Lu, Haichang; Kummel, Andrew; Robertson, John

    2018-06-01

    Various methods to passivate the sulfur vacancy in 2D MoS2 are modeled using density functional theory (DFT) to understand the passivation mechanism at an atomic scale. First, the organic super acid, bis(trifluoromethane)sulfonimide (TFSI) is a strong protonating agent, and it is experimentally found to greatly increase the photoluminescence efficiency. DFT simulations find that the effectiveness of passivation depends critically on the charge state and number of hydrogens donated by TFSI since this determines the symmetry of the defect complex. A symmetrical complex is formed by three hydrogen atoms bonding to the defect in a -1 charge state, and this gives no bandgap states and a Fermi level in the midgap. However, a charge state of +1 gives a lower symmetry complex with one state in the gap. One or two hydrogens also give complexes with gap states. Second, passivation by O2 can provide partial passivation by forming a bridge bond across the S vacancy, but it leaves a defect state in the lower bandgap. On the other hand, substitutional additions do not shift the vacancy states out of the gap.

  9. Quasi-Linear Vacancy Dynamics Modeling and Circuit Analysis of the Bipolar Memristor

    PubMed Central

    Abraham, Isaac

    2014-01-01

    The quasi-linear transport equation is investigated for modeling the bipolar memory resistor. The solution accommodates vacancy and circuit level perspectives on memristance. For the first time in literature the component resistors that constitute the contemporary dual variable resistor circuit model are quantified using vacancy parameters and derived from a governing partial differential equation. The model describes known memristor dynamics even as it generates new insight about vacancy migration, bottlenecks to switching speed and elucidates subtle relationships between switching resistance range and device parameters. The model is shown to comply with Chua's generalized equations for the memristor. Independent experimental results are used throughout, to validate the insights obtained from the model. The paper concludes by implementing a memristor-capacitor filter and compares its performance to a reference resistor-capacitor filter to demonstrate that the model is usable for practical circuit analysis. PMID:25390634

  10. Quasi-linear vacancy dynamics modeling and circuit analysis of the bipolar memristor.

    PubMed

    Abraham, Isaac

    2014-01-01

    The quasi-linear transport equation is investigated for modeling the bipolar memory resistor. The solution accommodates vacancy and circuit level perspectives on memristance. For the first time in literature the component resistors that constitute the contemporary dual variable resistor circuit model are quantified using vacancy parameters and derived from a governing partial differential equation. The model describes known memristor dynamics even as it generates new insight about vacancy migration, bottlenecks to switching speed and elucidates subtle relationships between switching resistance range and device parameters. The model is shown to comply with Chua's generalized equations for the memristor. Independent experimental results are used throughout, to validate the insights obtained from the model. The paper concludes by implementing a memristor-capacitor filter and compares its performance to a reference resistor-capacitor filter to demonstrate that the model is usable for practical circuit analysis.

  11. Oxygen Vacancies in ZnO Nanosheets Enhance CO2 Electrochemical Reduction to CO.

    PubMed

    Geng, Zhigang; Kong, Xiangdong; Chen, Weiwei; Su, Hongyang; Liu, Yan; Cai, Fan; Wang, Guoxiong; Zeng, Jie

    2018-05-22

    As electron transfer to CO 2 is generally considered to be the critical step during the activation of CO 2 , it is important to develop approaches to engineer the electronic properties of catalysts to improve their performance in CO 2 electrochemical reduction. Herein, we developed an efficient strategy to facilitate CO 2 activation by introducing oxygen vacancies into electrocatalysts with electronic-rich surface. ZnO nanosheets rich in oxygen vacancies exhibited a current density of -16.1 mA cm -2 with a Faradaic efficiency of 83 % for CO production. Based on density functional theory (DFT) calculations, the introduction of oxygen vacancies increased the charge density of ZnO around the valence band maximum, resulting in the enhanced activation of CO 2 . Mechanistic studies further revealed that the enhancement of CO production by introducing oxygen vacancies into ZnO nanosheets originated from the increased binding strength of CO 2 and the eased CO 2 activation. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Cosmological bouncing solutions in extended teleparallel gravity theories

    NASA Astrophysics Data System (ADS)

    de la Cruz-Dombriz, Álvaro; Farrugia, Gabriel; Said, Jackson Levi; Gómez, Diego Sáez-Chillón

    2018-05-01

    In the context of extended teleparallel gravity theories with a 3 +1 -dimensional Gauss-Bonnet analog term, we address the possibility of these theories reproducing several well-known cosmological bouncing scenarios in a four-dimensional Friedmann-Lemaître-Robertson-Walker geometry. We study which types of gravitational Lagrangians are capable of reconstructing bouncing solutions provided by analytical expressions for symmetric, oscillatory, superbounce, matter bounce, and singular bounce. Some of the Lagrangians discovered are analytical at the origin, having both Minkowski and Schwarzschild vacuum solutions. All these results open up the possibility for such theories to be competitive candidates of extended theories of gravity in cosmological scales.

  13. 7 CFR 1205.327 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE COTTON RESEARCH AND PROMOTION Cotton Research and Promotion Order Cotton Board § 1205.327 Vacancies. To fill any vacancy occasioned by the...

  14. 7 CFR 1205.327 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE COTTON RESEARCH AND PROMOTION Cotton Research and Promotion Order Cotton Board § 1205.327 Vacancies. To fill any vacancy occasioned by the...

  15. 7 CFR 1205.327 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE COTTON RESEARCH AND PROMOTION Cotton Research and Promotion Order Cotton Board § 1205.327 Vacancies. To fill any vacancy occasioned by the...

  16. 22 CFR 506.6 - Publicizing vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 22 Foreign Relations 2 2010-04-01 2010-04-01 true Publicizing vacancies. 506.6 Section 506.6 Foreign Relations BROADCASTING BOARD OF GOVERNORS PART-TIME CAREER EMPLOYMENT PROGRAM § 506.6 Publicizing vacancies. When applicants from outside the Federal service are desired, part-time vacancies may be...

  17. On the theory of dielectric spectroscopy of protein solutions

    NASA Astrophysics Data System (ADS)

    Matyushov, Dmitry V.

    2012-08-01

    We present a theory of the dielectric response of solutions containing large solutes, of the nanometer size, in a molecular solvent. It combines the molecular dipole moment of the solute with the polarization of a large subensemble of solvent molecules at the solute-solvent interface. The goal of the theory is two-fold: (i) to formulate the problem of the dielectric response avoiding the reliance on the cavity-field susceptibility of dielectric theories and (ii) to separate the non-additive polarization of the interface, jointly produced by the external field of the laboratory experiment and the solute, from specific solute-solvent interactions contributing to the dielectric signal. The theory is applied to experimentally reported frequency-dependent dielectric spectra of lysozyme in solution. The analysis of the data in the broad range of frequencies up to 700 GHz shows that the cavity-field susceptibility, critical for the theory formulation, is consistent with the prediction of Maxwell’s electrostatics in the frequency range of 10-200 GHz, but deviates from it outside this range. In particular, it becomes much smaller than the Maxwell result, and shifts to negative values, at small frequencies. The latter observation implies a dia-electric response, or negative dielectrophoresis, of hydrated lysozyme. It also implies that the effective protein dipole recorded by dielectric spectroscopy is much smaller than the value calculated from the protein’s charge distribution. We suggest an empirical equation that describes both the increment of the static dielectric constant and the decrement of the Debye water peak with increasing protein concentration. It gives fair agreement with broad-band dispersion and loss spectra of protein solutions, but misses the δ-dispersion region.

  18. 7 CFR 981.36 - Vacancy.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE ALMONDS GROWN IN CALIFORNIA Order Regulating Handling Almond Board of California § 981.36 Vacancy. To fill any vacancy occasioned by the death, removal...

  19. Vacancy-stabilized crystalline order in hard cubes

    PubMed Central

    Smallenburg, Frank; Filion, Laura; Marechal, Matthieu; Dijkstra, Marjolein

    2012-01-01

    We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a simple cubic crystal phase that is stabilized by a surprisingly large number of vacancies, reaching a net vacancy concentration of approximately 6.4% near bulk coexistence. Remarkably, we find that vacancies increase the positional order in the system. Finally, we show that the vacancies are delocalized and therefore hard to detect. PMID:23012241

  20. Designing pinhole vacancies in graphene towards functionalization: Effects on critical buckling load

    NASA Astrophysics Data System (ADS)

    Georgantzinos, S. K.; Markolefas, S.; Giannopoulos, G. I.; Katsareas, D. E.; Anifantis, N. K.

    2017-03-01

    The effect of size and placement of pinhole-type atom vacancies on Euler's critical load on free-standing, monolayer graphene, is investigated. The graphene is modeled by a structural spring-based finite element approach, in which every interatomic interaction is approached as a linear spring. The geometry of graphene and the pinhole size lead to the assembly of the stiffness matrix of the nanostructure. Definition of the boundary conditions of the problem leads to the solution of the eigenvalue problem and consequently to the critical buckling load. Comparison to results found in the literature illustrates the validity and accuracy of the proposed method. Parametric analysis regarding the placement and size of the pinhole-type vacancy, as well as the graphene geometry, depicts the effects on critical buckling load. Non-linear regression analysis leads to empirical-analytical equations for predicting the buckling behavior of graphene, with engineered pinhole-type atom vacancies.

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

    NASA Astrophysics Data System (ADS)

    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.

  2. From solid solution to cluster formation of Fe and Cr in α-Zr

    NASA Astrophysics Data System (ADS)

    Burr, P. A.; Wenman, M. R.; Gault, B.; Moody, M. P.; Ivermark, M.; Rushton, M. J. D.; Preuss, M.; Edwards, L.; Grimes, R. W.

    2015-12-01

    To understand the mechanisms by which the re-solution of Fe and Cr additions increase the corrosion rate of irradiated Zr alloys, the solubility and clustering of Fe and Cr in model binary Zr alloys was investigated using a combination of experimental and modelling techniques - atom probe tomography (APT), x-ray diffraction (XRD), thermoelectric power (TEP) and density functional theory (DFT). Cr occupies both interstitial and substitutional sites in the α-Zr lattice; Fe favours interstitial sites, and a low-symmetry site that was not previously modelled is found to be the most favourable for Fe. Lattice expansion as a function of Fe and Cr content in the α-Zr matrix deviates from Vegard's law and is strongly anisotropic for Fe additions, expanding the c-axis while contracting the a-axis. Matrix content of solutes cannot be reliably estimated from lattice parameter measurements, instead a combination of TEP and APT was employed. Defect clusters form at higher solution concentrations, which induce a smaller lattice strain compared to the dilute defects. In the presence of a Zr vacancy, all two-atom clusters are more soluble than individual point defects and as many as four Fe or three Cr atoms could be accommodated in a single Zr vacancy. The Zr vacancy is critical for the increased apparent solubility of defect clusters; the implications for irradiation induced microstructure changes in Zr alloys are discussed.

  3. Doping and vacancy effects of graphyne on SO2 adsorption.

    PubMed

    Kim, Sunkyung; Lee, Jin Yong

    2017-05-01

    The adsorption of sulfur dioxide (SO 2 ) on pristine and modified graphyne (including boron- or nitrogen- doping and introducing a single carbon atom defect) was investigated by density functional theory calculations. The structural, electronic, and magnetic properties of graphyne were changed according to the dopant atom site of doping and vacancy. SO 2 adsorption was obviously affected by modification of graphyne. SO 2 weakly interacted with pristine and nitrogen-doped graphynes. Boron doping at the sp-hybridized carbon site and introducing a single carbon atom vacancy in graphyne brought about a dramatic enhancement in SO 2 adsorption. The strongly chemisorbed SO 2 at these active sites caused deformation of the graphyne structure and electron redistribution, which induced changes in the conductivity and magnetism of graphynes. Copyright © 2017 Elsevier Inc. All rights reserved.

  4. Vacancy-hydrogen complexes in ammonothermal GaN

    NASA Astrophysics Data System (ADS)

    Tuomisto, F.; Kuittinen, T.; Zając, M.; Doradziński, R.; Wasik, D.

    2014-10-01

    We have applied positron annihilation spectroscopy to study in-grown vacancy defects in bulk GaN crystals grown by the ammonothermal method. We observe a high concentration of Ga vacancy related defects in n-type samples with varying free electron and oxygen content. The positron lifetimes found in these samples suggest that the Ga vacancies are complexed with hydrogen impurities. The number of hydrogen atoms in each vacancy decreases with increasing free electron concentration and oxygen and hydrogen content. The local vibrational modes observed in infrared absorption support this conclusion. Growth of high-quality ammonothermal GaN single crystals with varying electron concentrations. Identification of defect complexes containing a Ga vacancy and 1 or more hydrogen atoms, and possibly O. These vacancy complexes provide a likely explanation for electrical compensation in ammonothermal GaN.

  5. Full-potential KKR calculations for vacancies in Al : Screening effect and many-body interactions

    NASA Astrophysics Data System (ADS)

    Hoshino, T.; Asato, M.; Zeller, R.; Dederichs, P. H.

    2004-09-01

    We give ab initio calculations for vacancies in Al . The calculations are based on the generalized-gradient approximation in the density-functional theory and employ the all-electron full-potential Korringa-Kohn-Rostoker Green’s function method for point defects, which guarantees the correct embedding of the cluster of point defects in an otherwise perfect crystal. First, we confirm the recent calculated results of Carling [Phys. Rev. Lett. 85, 3862 (2000)], i.e., repulsion of the first-nearest-neighbor (1NN) divacancy in Al , and elucidate quantitatively the micromechanism of repulsion. Using the calculated results for vacancy formation energies and divacancy binding energies in Na , Mg , Al , and Si of face-centered-cubic, we show that the single vacancy in nearly free-electron systems becomes very stable with increasing free-electron density, due to the screening effect, and that the formation of divacancy destroys the stable electron distribution around the single vacancy, resulting in a repulsion of two vacancies on 1NN sites, so that the 1NN divacancy is unstable. Second, we show that the cluster expansion converges rapidly for the binding energies of vacancy agglomerates in Al . The binding energy of 13 vacancies consisting of a central vacancy and its 12 nearest neighbors, is reproduced within the error of 0.002eV per vacancy, if many-body interaction energies up to the four-body terms are taken into account in the cluster expansion, being compared with the average error (>0.1eV) of the glue models which are very often used to provide interatomic potentials for computer simulations. For the cluster expansion of the binding energies of impurities, we get the same convergence as that obtained for vacancies. Thus, the present cluster-expansion approach for the binding energies of agglomerates of vacancies and impurities in Al may provide accurate data to construct the interaction-parameter model for computer simulations which are strongly requested to study

  6. Cosmological solutions of low-energy heterotic M theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Copeland, Edmund J.; Ellison, James; Roberts, Jonathan

    We derive a set of exact cosmological solutions to the D=4, N=1 supergravity description of heterotic M theory. Having identified a new and exact SU(3) Toda model solution, we then apply symmetry transformations to both this solution and to a previously known SU(2) Toda model, in order to derive two further sets of new cosmological solutions. In the symmetry-transformed SU(3) Toda case we find an unusual bouncing motion for the M5 brane, such that this brane can be made to reverse direction part way through its evolution. This bounce occurs purely through the interaction of nonstandard kinetic terms, as theremore » are no explicit potentials in the action. We also present a perturbation calculation which demonstrates that, in a simple static limit, heterotic M theory possesses a scale-invariant isocurvature mode. This mode persists in certain asymptotic limits of all the solutions we have derived, including the bouncing solution.« less

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

    NASA Astrophysics Data System (ADS)

    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.

  8. Thermodynamics of impurity-enhanced vacancy formation in metals

    NASA Astrophysics Data System (ADS)

    Bukonte, Laura; Ahlgren, Tommy; Heinola, Kalle

    2017-01-01

    Hydrogen induced vacancy formation in metals and metal alloys has been of great interest during the past couple of decades. The main reason for this phenomenon, often referred to as the superabundant vacancy formation, is the lowering of vacancy formation energy due to the trapping of hydrogen. By means of thermodynamics, we study the equilibrium vacancy formation in fcc metals (Pd, Ni, Co, and Fe) in correlation with the H amounts. The results of this study are compared and found to be in good agreement with experiments. For the accurate description of the total energy of the metal-hydrogen system, we take into account the binding energies of each trapped impurity, the vibrational entropy of defects, and the thermodynamics of divacancy formation. We demonstrate the effect of vacancy formation energy, the hydrogen binding, and the divacancy binding energy on the total equilibrium vacancy concentration. We show that the divacancy fraction gives the major contribution to the total vacancy fraction at high H fractions and cannot be neglected when studying superabundant vacancies. Our results lead to a novel conclusion that at high hydrogen fractions, superabundant vacancy formation takes place regardless of the binding energy between vacancies and hydrogen. We also propose the reason of superabundant vacancy formation mainly in the fcc phase. The equations obtained within this work can be used for any metal-impurity system, if the impurity occupies an interstitial site in the lattice.

  9. 7 CFR 1210.324 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 10 2010-01-01 2010-01-01 false Vacancies. 1210.324 Section 1210.324 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS... PLAN Watermelon Research and Promotion Plan National Watermelon Promotion Board § 1210.324 Vacancies...

  10. On the Solutions of Two-Extended Principal Conformal Toda Theory

    NASA Astrophysics Data System (ADS)

    Chao, L.; Hou, B. Y.

    1994-02-01

    The solutions of the two-extended principal conformal Toda theory (2-EPCT theory, also called bosonic superconformal Toda theory) are constructed in two different ways: (1) Leznov-Saveliev algebraic analysis and (2) the associated chiral embedding surface. The first approach gives rise to the general solution in terms of appropriate matrix elements in different fundamental representations of the underlying Lie algebra, whilst the second one leads to a special solution in the form of Wronski determinants and their co-minors, and it gives an explicit geometrical interpretation of the WZNW → 2-EPCT reduction. The key points of both approaches are the chiral vectors derived recently by the authors, which constitute a closed exchange algebra of the theory.

  11. Sulfur-vacancy-dependent geometric and electronic structure of bismuth adsorbed on Mo S2

    NASA Astrophysics Data System (ADS)

    Park, Youngsin; Li, Nannan; Lee, Geunsik; Kim, Kwang S.; Kim, Ki-Jeong; Hong, Soon Cheol; Han, Sang Wook

    2018-03-01

    Through Bi deposition on the single-crystalline Mo S2 surface, we find that the density of the sulfur vacancy is a critical parameter for the growth of the crystalline Bi overlayer or cluster at room temperature. Also, the Mo S2 band structure is significantly modified near Γ due to the orbital hybridization with an adsorbed Bi monolayer. Our experimental observations and analysis in combination with density functional theory calculation suggest the importance of controlling the sulfur vacancy concentration in realizing an exotic quantum phase based on the van der Waals interface of Bi and Mo S2 .

  12. Vacancy-mediated dehydrogenation of sodium alanate

    PubMed Central

    Gunaydin, Hakan; Houk, Kendall N.; Ozoliņš, Vidvuds

    2008-01-01

    Clarification of the mechanisms of hydrogen release and uptake in transition-metal-doped sodium alanate, NaAlH4, a prototypical high-density complex hydride, has fundamental importance for the development of improved hydrogen-storage materials. In this and most other modern hydrogen-storage materials, H2 release and uptake are accompanied by long-range diffusion of metal species. Using first-principles density-functional theory calculations, we have determined that the activation energy for Al mass transport via AlH3 vacancies is Q = 85 kJ/mol·H2, which is in excellent agreement with experimentally measured activation energies in Ti-catalyzed NaAlH4. The activation energy for an alternate decomposition mechanism via NaH vacancies is found to be significantly higher: Q = 112 kJ/mol·H2. Our results suggest that bulk diffusion of Al species is the rate-limiting step in the dehydrogenation of Ti-doped samples of NaAlH4 and that the much higher activation energies measured for uncatalyzed samples are controlled by other processes, such as breaking up of AlH4− complexes, formation/dissociation of H2 molecules, and/or nucleation of the product phases. PMID:18299582

  13. 38 CFR 1.896 - Publicizing vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... PROVISIONS Part-Time Career Employment Program § 1.896 Publicizing vacancies. When applicants from outside the Federal service are desired, part-time vacancies may be publicized through various recruiting...

  14. Electronic structure and optical properties of N vacancy and O filling on n-GaN (0001) surface

    NASA Astrophysics Data System (ADS)

    Lu, Feifei; Liu, Lei; Xia, Sihao; Diao, Yu; Feng, Shu

    2018-06-01

    In the X-ray photoelectron spectroscopy experiment, we observed that the valence band spectrum of the n-GaN (0001) surface appeared a bump near 1.9 eV after Ar etching and the N/Ga ratio became smaller, while the bump disappeared upon exposure to air. In order to analyze this phenomenon theoretically, we mainly study the electronic structure and optical properties of n-GaN (0001) surface with N vacancy and filled with O atom based on the first principles of density functional theory. The results suggest that the n-GaN (0001) surface exhibits semi-metallic property. The introduction of N vacancy reduces the n-type conductivity, whereas the filling of O atom enhances conductivity. The density of state near -1.9eV shows a good agreement between the clean n-type surface and the O-atom-filled surface, while the N vacancy surface has a higher density of states, which is similar to the experimentally observed phenomenon. It is also found that the existence of N vacancy reduces the photoemission properties of the n-GaN (0001) surface and the filling of O atom alleviates the defect caused by vacancy. This study shows that N vacancy increases the doping difficulty of n-type GaN films, however, the filling of O atom may compensate for the diminished photoelectric properties induced by N vacancy and be conducive to prepare high-performance optoelectronic devices with the contact of n-GaN and metal.

  15. Anisotropic cosmological solutions in massive vector theories

    NASA Astrophysics Data System (ADS)

    Heisenberg, Lavinia; Kase, Ryotaro; Tsujikawa, Shinji

    2016-11-01

    In beyond-generalized Proca theories including the extension to theories higher than second order, we study the role of a spatial component v of a massive vector field on the anisotropic cosmological background. We show that, as in the case of the isotropic cosmological background, there is no additional ghostly degrees of freedom associated with the Ostrogradski instability. In second-order generalized Proca theories we find the existence of anisotropic solutions on which the ratio between the anisotropic expansion rate Σ and the isotropic expansion rate H remains nearly constant in the radiation-dominated epoch. In the regime where Σ/H is constant, the spatial vector component v works as a dark radiation with the equation of state close to 1/3. During the matter era, the ratio Σ/H decreases with the decrease of v. As long as the conditions |Σ| ll H and v2 ll phi2 are satisfied around the onset of late-time cosmic acceleration, where phi is the temporal vector component, we find that the solutions approach the isotropic de Sitter fixed point (Σ = 0 = v) in accordance with the cosmic no-hair conjecture. In the presence of v and Σ the early evolution of the dark energy equation of state wDE in the radiation era is different from that in the isotropic case, but the approach to the isotropic value wDE(iso) typically occurs at redshifts z much larger than 1. Thus, apart from the existence of dark radiation, the anisotropic cosmological dynamics at low redshifts is similar to that in isotropic generalized Proca theories. In beyond-generalized Proca theories the only consistent solution to avoid the divergence of a determinant of the dynamical system corresponds to v = 0, so Σ always decreases in time.

  16. Anisotropic cosmological solutions in massive vector theories

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Heisenberg, Lavinia; Kase, Ryotaro; Tsujikawa, Shinji, E-mail: Lavinia.heisenberg@googlemail.com, E-mail: r.kase@rs.tus.ac.jp, E-mail: shinji@rs.kagu.tus.ac.jp

    In beyond-generalized Proca theories including the extension to theories higher than second order, we study the role of a spatial component v of a massive vector field on the anisotropic cosmological background. We show that, as in the case of the isotropic cosmological background, there is no additional ghostly degrees of freedom associated with the Ostrogradski instability. In second-order generalized Proca theories we find the existence of anisotropic solutions on which the ratio between the anisotropic expansion rate Σ and the isotropic expansion rate H remains nearly constant in the radiation-dominated epoch. In the regime where Σ/ H is constant,more » the spatial vector component v works as a dark radiation with the equation of state close to 1/3. During the matter era, the ratio Σ/ H decreases with the decrease of v . As long as the conditions |Σ| || H and v {sup 2} || φ{sup 2} are satisfied around the onset of late-time cosmic acceleration, where φ is the temporal vector component, we find that the solutions approach the isotropic de Sitter fixed point (Σ = 0 = v ) in accordance with the cosmic no-hair conjecture. In the presence of v and Σ the early evolution of the dark energy equation of state w {sub DE} in the radiation era is different from that in the isotropic case, but the approach to the isotropic value w {sub DE}{sup (iso)} typically occurs at redshifts z much larger than 1. Thus, apart from the existence of dark radiation, the anisotropic cosmological dynamics at low redshifts is similar to that in isotropic generalized Proca theories. In beyond-generalized Proca theories the only consistent solution to avoid the divergence of a determinant of the dynamical system corresponds to v = 0, so Σ always decreases in time.« less

  17. Tachyon solutions in boundary and open string field theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Calcagni, Gianluca; Nardelli, Giuseppe; Dipartimento di Matematica e Fisica, Universita Cattolica, via Musei 41, 25121 Brescia

    2008-12-15

    We construct rolling tachyon solutions of open and boundary string field theory (OSFT and BSFT, respectively), in the bosonic and supersymmetric (susy) case. The wildly oscillating solution of susy OSFT is recovered, together with a family of time-dependent BSFT solutions, for the bosonic and susy string. These are parametrized by an arbitrary constant r involved in solving the Green equation of the target fields. When r=0 we recover previous results in BSFT, whereas for r attaining the value predicted by OSFT it is shown that the bosonic OSFT solution is the derivative of the boundary one; in the supersymmetric casemore » the relation between the two solutions is more complicated. This technical correspondence sheds some light on the nature of wild oscillations, which appear in both theories whenever r>0.« less

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

    DOE PAGES

    Yuan, Fenglin; Liu, Bin; Zhang, Yanwen; ...

    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 energymore » 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.« less

  19. Vacancy defects and defect clusters in alkali metal ion-doped MgO nanocrystallites studied by positron annihilation and photoluminescence spectroscopy

    NASA Astrophysics Data System (ADS)

    Sellaiyan, S.; Uedono, A.; Sivaji, K.; Janet Priscilla, S.; Sivasankari, J.; Selvalakshmi, T.

    2016-10-01

    Pure and alkali metal ion (Li, Na, and K)-doped MgO nanocrystallites synthesized by solution combustion technique have been studied by positron lifetime and Doppler broadening spectroscopy methods. Positron lifetime analysis exhibits four characteristic lifetime components for all the samples. Doping reduces the Mg vacancy after annealing to 800 °C. It was observed that Li ion migrates to the vacancy site to recover Mg vacancy-type defects, reducing cluster vacancies and micropores. For Na- and K-doped MgO, the aforementioned defects are reduced and immobile at 800 °C. Coincidence Doppler broadening studies show the positron trapping sites as vacancy clusters. The decrease in the S parameter is due to the particle growth and reduction in the defect concentration at 800 °C. Photoluminescence study shows an emission peak at 445 nm and 498 nm, associated with F2 2+ and recombination of higher-order vacancy complexes. Further, annealing process is likely to dissociate F2 2+ to F+ and this F+ is converted into F centers at 416 nm.

  20. Synthesis and characterization of ZnS with controlled amount of S vacancies for photocatalytic H2 production under visible light

    PubMed Central

    Wang, Gang; Huang, Baibiao; Li, Zhujie; Lou, Zaizhu; Wang, Zeyan; Dai, Ying; Whangbo, Myung-Hwan

    2015-01-01

    Controlling amount of intrinsic S vacancies was achieved in ZnS spheres which were synthesized by a hydrothermal method using Zn and S powders in concentrated NaOH solution with NaBH4 added as reducing agent. These S vacancies efficiently extend absorption spectra of ZnS to visible region. Their photocatalytic activities for H2 production under visible light were evaluated by gas chromatograph, and the midgap states of ZnS introduced by S vacancies were examined by density functional calculations. Our study reveals that the concentration of S vacancies in the ZnS samples can be controlled by varying the amount of the reducing agent NaBH4 in the synthesis, and the prepared ZnS samples exhibit photocatalytic activity for H2 production under visible-light irradiation without loading noble metal. This photocatalytic activity of ZnS increases steadily with increasing the concentration of S vacancies until the latter reaches an optimum value. Our density functional calculations show that S vacancies generate midgap defect states in ZnS, which lead to visible-light absorption and responded. PMID:25712901

  1. Edge effect on a vacancy state in semi-infinite graphene

    NASA Astrophysics Data System (ADS)

    Deng, Hai-Yao; Wakabayashi, Katsunori

    2014-09-01

    The edge effect on a single vacancy state of semi-infinite graphene (SIG) has been studied using Green's function method within the tight-binding model. In the case of infinite graphene, it is known that a vacancy induces a zero-energy resonance state, whose wave function decays inversely with distance (R) from the vacancy and is not normalizable. However, for SIG with an armchair edge, we find that the corresponding wave function decays as R-2 and hence becomes normalizable owing to the intervalley interference caused by the armchair edge. For SIG with a zigzag edge, the vacancy state depends on the sublattice of the vacancy. When the vacancy and the edge belong to different sublattices, the vacancy has no effect on the zero-energy vacancy state. In contrast, when the vacancy is located on the same sublattice as the edge, the resonance state disappears but the wave function at zero energy is strongly distorted near the vacancy. Our results reveal that the presence of edges crucially changes the vacancy state in graphene, and thus such a state can be used to probe the edge structure.

  2. Vacancy Transport and Interactions on Metal Surfaces

    DTIC Science & Technology

    2014-03-06

    prevent obtaining systematical pictures with atomic scale resolution. Thus the experiments on adatom and mono -vacancy surface diffusion on Ag(110) were...vacuum conditions with atomic scale resolution with Scanning Tunneling Microscope (STM) and Field Ion Microscope (FIM). For each investigated material...experimental conditions for creation of surface vacancies on Au(100) has been determined and observations of surface diffusion of mono vacancies has been

  3. Low-Dimensional Oxygen Vacancy Ordering and Diffusion in SrCrO 3$-$δ

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ong, Phuong-Vu; Du, Yingge; Sushko, Peter V.

    2017-04-06

    We investigate the formation mechanisms of vacancy-ordered phase and collective mass transport in epitaxial SrCrO 3$-$δ films using ab initio simulations within the density functional theory formalism. We show that as concentration of oxygen vacancies (V O’s) increases, they form one-dimensional (1D) chains that feature Cr-centered tetrahedra. Aggregation of these 1D V O-chains results in the formation of (111)-oriented oxygen-deficient planes (V O-planes) and an extended vacancy-ordered phase observed in recent experiments. We discuss atomic scale mechanisms enabling the quasi-2D V O aggregates to expand along and translate across (111) planes. The corresponding lowest activation energy pathways necessarily involve rotationmore » of Cr-centered tetrahedra, which emerges as a universal feature of fast ionic conduction in complex oxides. These findings explain reversible oxidation and reduction in SrCrO 3$-$δ at low-temperatures and provide insights into transient behavior necessary to harness ionic conductive oxides for high performance and low-temperature electrochemical reactors.« less

  4. Density functional study of carbon vacancies in titanium carbide

    NASA Astrophysics Data System (ADS)

    Råsander, Mikael; Hugosson, Håkan W.; Delin, Anna

    2018-01-01

    It is well established that TiC contains carbon vacancies not only in carbon-deficient environments but also in carbon-rich environments. We have performed density functional calculations of the vacancy formation energy in TiC for C- as well as Ti-rich conditions using several different approximations to the exchange-correlation functional, and also carefully considering the nature and thermodynamics of the carbon reference state, as well as the effect of varying growth conditions. We find that the formation of carbon vacancies is clearly favorable under Ti-rich conditions, whereas it is slightly energetically unfavorable under C-rich conditions. Furthermore, we find that the relaxations of the atoms close to the vacancy site are rather long-ranged, and that these relaxations contribute significantly to the stabilization of the vacancy. Since carbon vacancies in TiC are also experimentally observed in carbon-rich environments, we conclude that kinetics may play an important role. This conclusion is consistent with the experimentally observed high activation energies and sluggish diffusion of vacancies in TiC, effectively causing a freezing in of the vacancies.

  5. Electronic structure and vacancy formation in La(1 - x) B(x) CoO3 (B=Mg,Ca,Ba and x=0.125)

    NASA Astrophysics Data System (ADS)

    Salawu, Omotayo; Gan, Liyong; Schwingenschlogl, Udo

    2015-03-01

    The LaCoO3 class of materials is of interest for cathodes of solid oxide fuel cells. Spin-polarized density functional theory is applied to cubic La0.75(Mg/Ca/Ba)0.125CoO3. The effect of this cation doping on the electronic and magnetic properties as well as oxygen vacancy formation energy is studied. Oxygen vacancies with proximity to the dopant are energetically favourable in most cases. We discuss the effect of distortions of the CoO6 octahedron on the electronic structure and the formation energy of oxygen vacancies. The order of formation oxygen is found to be Mg > Ca > Ba. Cation doping incorporates holes to the Co-O network which enhances the oxygen vacancy formation.

  6. 24 CFR 880.611 - Conditions for receipt of vacancy payments.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... leased as of the effective date of the Contract, the owner is entitled to vacancy payments in the amount... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...

  7. 24 CFR 880.611 - Conditions for receipt of vacancy payments.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... leased as of the effective date of the Contract, the owner is entitled to vacancy payments in the amount... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...

  8. 24 CFR 880.611 - Conditions for receipt of vacancy payments.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... leased as of the effective date of the Contract, the owner is entitled to vacancy payments in the amount... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...

  9. 24 CFR 880.611 - Conditions for receipt of vacancy payments.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... leased as of the effective date of the Contract, the owner is entitled to vacancy payments in the amount... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...

  10. 24 CFR 880.611 - Conditions for receipt of vacancy payments.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... leased as of the effective date of the Contract, the owner is entitled to vacancy payments in the amount... administrator of the vacancy or prospective vacancy and the reasons for the vacancy immediately upon learning of...

  11. Hydrogen-vacancy-dislocation interactions in α-Fe

    NASA Astrophysics Data System (ADS)

    Tehranchi, A.; Zhang, X.; Lu, G.; Curtin, W. A.

    2017-02-01

    Atomistic simulations of the interactions between dislocations, hydrogen atoms, and vacancies are studied to assess the viability of a recently proposed mechanism for the formation of nanoscale voids in Fe-based steels in the presence of hydrogen. Quantum-mechanics/molecular-mechanics method calculations confirm molecular statics simulations based on embedded atom method (EAM) potential showing that individual vacancies on the compressive side of an edge dislocation can be transported with the dislocation as it glides. Molecular dynamics simulations based on EAM potential then show, however, that vacancy clusters in the glide plane of an approaching dislocation are annihilated or reduced in size by the creation of a double-jog/climb process that is driven by the huge reduction in energy accompanying vacancy annihilation. The effectiveness of annihilation/reduction processes is not reduced by the presence of hydrogen in the vacancy clusters because typical V-H cluster binding energies are much lower than the vacancy formation energy, except at very high hydrogen content in the cluster. Analysis of a range of configurations indicates that hydrogen plays no special role in stabilizing nanovoids against jog formation processes that shrink voids. Experimental observations of nanovoids on the fracture surfaces of steels must be due to as-yet undetermined processes.

  12. Analytic dyon solution in SU/N/ grand unified theories

    NASA Astrophysics Data System (ADS)

    Lyi, W. S.; Park, Y. J.; Koh, I. G.; Kim, Y. D.

    1982-10-01

    Analytic solutions which are regular everywhere, including at the origin, are found for certain cases of SU(N) grand unified theories. Attention is restricted to order-1/g behavior of the SU(N) grand unified theory, and aspects of the solutions of the Higgs field of the SU(N) near the origin are considered. Comments regarding the mass, the Pontryagin-like index of the dyon, and magnetic charge are made with respect to the recent report of a monopole discovery.

  13. Strain-induced phase and oxygen-vacancy stability in ionic interfaces from first-principles calculations

    DOE PAGES

    Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; ...

    2014-12-03

    Understanding interfacial chemistry is becoming crucial in materials design for heterointerfaces. Using density functional theory, we elucidate the effect of strained interfaces on phase and oxygen-vacancy stability for CeO2 | ZrO2, ThO2 | ZrO2 and CeO2 | ThO2 interfaces. The calculations show that ZrO2 transforms from cubic fluorite to the orthorhombic columbite under tensile strain providing evidence of a previous experimental speculation of an unrecognized ZrO2 phase. We also show that oxygen vacancies could be preferably stabilized on either side of the interface by manipulating strain. We predict that they are stable in tensile-strain, and unstable in compressivestrained materials.

  14. Dynamics of vacancies in two-dimensional Lennard-Jones crystals

    NASA Astrophysics Data System (ADS)

    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.

  15. Determination of oxygen vacancy limit in Mn substituted yttria stabilized zirconia

    NASA Astrophysics Data System (ADS)

    Stepień, Joanna; Sikora, Marcin; Kapusta, Czesław; Pomykalska, Daria; Bućko, Mirosław M.

    2018-05-01

    A series of Mnx(Y0.148Zr0.852)1-xO2-δ ceramics was systematically studied by means of X-ray absorption spectroscopy (XAS) and X-ray emission spectroscopy (XES) and DC magnetic susceptibility. The XAS and XES results show the changes in manganese oxidation state and a gradual evolution of the local atomic environment around Mn ions upon increasing dopant contents, which is due to structural relaxation caused by the growing amount of oxygen vacancies. Magnetic susceptibility measurements reveal that Mn3O4 precipitates are formed for x ≥ 0.1 and enable independent determination of the actual quantity of Mn ions dissolved in Yttria Stabilized Zirconia (YSZ) solid solution. We show that the amount of oxygen vacancies generated by manganese doping into YSZ is limited to ˜0.17 per formula unit.

  16. A density functional theory study of self-regenerating catalysts LaFe(1-x)M(x)O(3-y) (M = Pd, Rh, Pt).

    PubMed

    Hamada, Ikutaro; Uozumi, Akifumi; Morikawa, Yoshitada; Yanase, Akira; Katayama-Yoshida, Hiroshi

    2011-11-23

    Periodic density functional theory was used to investigate the stability and electronic structures of precious-metal atoms in the vicinity of LaFe(1-x)M(x)O(3) (M = Pd, Rh, Pt) perovskite catalyst surfaces. It was found that the surface segregation of Pd and Pt is significantly stabilized by the introduction of O vacancies, whereas the solid-solution phase is favorable for Rh, suggesting an important role of O vacancies in the self-regeneration of Pd and Pt. On the basis of the results, we propose a possible scenario for the self-regeneration of the precious metal in the perovskite catalyst.

  17. Stiffness and strength of oxygen-functionalized graphene with vacancies

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zandiatashbar, A.; Ban, E.; Picu, R. C., E-mail: picuc@rpi.edu

    2014-11-14

    The 2D elastic modulus (E{sup 2D}) and strength (σ{sup 2D}) of defective graphene sheets containing vacancies, epoxide, and hydroxyl functional groups are evaluated at 300 K by atomistic simulations. The fraction of vacancies is controlled in the range 0% to 5%, while the density of functional groups corresponds to O:C ratios in the range 0% to 25%. In-plane modulus and strength diagrams as functions of vacancy and functional group densities are generated using models with a single type of defect and with combinations of two types of defects (vacancies and functional groups). It is observed that in models containing only vacancies,more » the rate at which strength decreases with increasing the concentration of defects is largest, followed by models containing only epoxide groups and those with only hydroxyl groups. The effect on modulus of vacancies and epoxides present alone in the model is similar, and much stronger than that of hydroxyl groups. When the concentration of defects is large, the combined effect of the functional groups and vacancies cannot be obtained as the superposition of individual effects of the two types of defects. The elastic modulus deteriorates faster (slower) than predicted by superposition in systems containing vacancies and hydroxyl groups (vacancies and epoxide groups)« less

  18. Controlled manipulation of oxygen vacancies using nanoscale flexoelectricity

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Das, Saikat; Wang, Bo; Cao, Ye

    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,more » the ability to locally manipulate oxygen vacancies on-demand provides a tool for the exploration of mesoscale quantum phenomena and engineering multifunctional oxide devices.« less

  19. 45 CFR 1176.7 - Publicizing vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... 45 Public Welfare 3 2011-10-01 2011-10-01 false Publicizing vacancies. 1176.7 Section 1176.7 Public Welfare Regulations Relating to Public Welfare (Continued) NATIONAL FOUNDATION ON THE ARTS AND THE HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES PART-TIME CAREER EMPLOYMENT § 1176.7 Publicizing vacancies...

  20. Oxygen Vacancy Linear Clustering in a Perovskite Oxide

    DOE PAGES

    Eom, Kitae; Choi, Euiyoung; Choi, Minsu; ...

    2017-07-14

    Oxygen vacancies have been implicitly assumed isolated ones, and understanding oxide materials possibly containing oxygen vacancies remains elusive within the scheme of the isolated vacancies, although the oxygen vacancies have been playing a decisive role in oxide materials. We report the presence of oxygen vacancy linear clusters and their orientation along a specific crystallographic direction in SrTiO 3, a representative of a perovskite oxide. The presence of the linear clusters and associated electron localization was revealed by an electronic structure represented in the increase in the Ti 2+ valence state or corresponding Ti 3d 2 electronic configuration along with divacancymore » cluster model analysis and transport measurement. The orientation of the linear clusters along the [001] direction in perovskite SrTiO 3 was verified by further X-ray diffuse scattering analysis. And because SrTiO 3 is an archetypical perovskite oxide, the vacancy linear clustering with the specific aligned direction and electron localization can be extended to a wide variety of the perovskite oxides.« less

  1. Oxygen Vacancy Linear Clustering in a Perovskite Oxide

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Eom, Kitae; Choi, Euiyoung; Choi, Minsu

    Oxygen vacancies have been implicitly assumed isolated ones, and understanding oxide materials possibly containing oxygen vacancies remains elusive within the scheme of the isolated vacancies, although the oxygen vacancies have been playing a decisive role in oxide materials. We report the presence of oxygen vacancy linear clusters and their orientation along a specific crystallographic direction in SrTiO 3, a representative of a perovskite oxide. The presence of the linear clusters and associated electron localization was revealed by an electronic structure represented in the increase in the Ti 2+ valence state or corresponding Ti 3d 2 electronic configuration along with divacancymore » cluster model analysis and transport measurement. The orientation of the linear clusters along the [001] direction in perovskite SrTiO 3 was verified by further X-ray diffuse scattering analysis. And because SrTiO 3 is an archetypical perovskite oxide, the vacancy linear clustering with the specific aligned direction and electron localization can be extended to a wide variety of the perovskite oxides.« less

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

    PubMed Central

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

    2017-01-01

    The structural, electronic, and optical properties of β-Ga2O3 with oxygen vacancies are studied by employing first-principles calculations based on density function theory. Based on the defects formation energies, we conclude the oxygen vacancies are most stable in their fully charge states. The electronic structures and optical properties of β-Ga2O3 are calculated by Generalized Gradient Approximation + U formalisms with the Hubbard U parameters set 7.0 eV and 8.5 eV for Ga and O ions, respectively. The calculated bandgap is 4.92 eV, which is consistent with the experimental value. The static real dielectric constants of the defective structures are increased compared with the intrinsic one, which is attributed to the level caused by the Ga-4s states in the bandgap. Extra peaks are introduced in the absorption spectra, which are related to Ga-4s and O-2p states. Experimentally, β-Ga2O3 films are deposited under different O2 volume percentage with ratio-frequency magnetron sputtering method. The measured results indicate that oxygen vacancies can induce extra emission peaks in the photoluminescence spectrum, the location of these peaks are close to the calculated results. Extra O2 can increase the formation energies of oxygen vacancies and thus reduce oxygen vacancies in β-Ga2O3. PMID:28065936

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

    PubMed

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

    2017-01-09

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

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

    NASA Astrophysics Data System (ADS)

    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

  5. Effect of Metal Doping and Vacancies on the Thermal Conductivity of Monolayer Molybdenum Diselenide.

    PubMed

    Yarali, Milad; Brahmi, Hatem; Yan, Zhequan; Li, Xufan; Xie, Lixin; Chen, Shuo; Kumar, Satish; Yoon, Mina; Xiao, Kai; Mavrokefalos, Anastassios

    2018-02-07

    It is well understood that defect engineering can give rise to exotic electronic properties in transition-metal dichalcogenides, but to this date, there is no detailed study to illustrate how defects can be engineered to tailor their thermal properties. Here, through combined experimental and theoretical approaches based on the first-principles density functional theory and Boltzmann transport equations, we have explored the effect of lattice vacancies and substitutional tungsten (W) doping on the thermal transport of the suspended molybdenum diselenide (MoSe 2 ) monolayers grown by chemical vapor deposition (CVD). The results show that even though the isoelectronic substitution of the W atoms for Mo atoms in CVD-grown Mo 0.82 W 018 Se 2 monolayers reduces the Se vacancy concentration by 50% compared to that found in the MoSe 2 monolayers, the thermal conductivity remains intact in a wide temperature range. On the other hand, Se vacancies have a detrimental effect for both samples and more so in the Mo 0.82 W 018 Se 2 monolayers, which results in thermal conductivity reduction up to 72% for a vacancy concentration of 4%. This is because the mass of the W atom is larger than that of the Mo atom, and missing a Se atom at a vacancy site results in a larger mass difference and therefore kinetic energy and potential energy difference. Furthermore, the monotonically increasing thermal conductivity with temperature for both systems at low temperatures indicates the importance of boundary scattering over defects and phonon-phonon scattering at these temperatures.

  6. Roles of Vacancy/Interstitial Diffusion and Segregation in the Microchemistry at Grain Boundaries of Irradiated Fe-Cr-Ni alloys

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yang, Ying; Field, Kevin G.; Allen, Todd R.

    2016-02-23

    A detailed analysis of the diffusion fluxes near and at grain boundaries of irradiated Fe–Cr–Ni alloys, induced by preferential atom-vacancy and atom-interstitial coupling, is presented. The diffusion flux equations were based on the Perks model formulated through the linear theory of the thermodynamics of irreversible processes. The preferential atom-vacancy coupling was described by the mobility model, whereas the preferential atom-interstitial coupling was described by the interstitial binding model. The composition dependence of the thermodynamic factor was modeled using the CALPHAD approach. The calculated fluxes up to 10 dpa suggested the dominant diffusion mechanism for chromium and iron is via vacancy,more » while that for nickel can swing from the vacancy to the interstitial dominant mechanism. The diffusion flux in the vicinity of a grain boundary was found to be greatly modified by the segregation induced by irradiation, leading to the oscillatory behavior of alloy compositions in this region.« less

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

    NASA Astrophysics Data System (ADS)

    Merida, D.; García, J. A.; Sánchez-Alarcos, V.; Pérez-Landazábal, J. I.; Recarte, V.; Plazaola, F.

    2014-06-01

    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.

  8. Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy

    NASA Astrophysics Data System (ADS)

    Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

    2017-05-01

    Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

  9. Geometric and electronic structures of monolayer hexagonal boron nitride with multi-vacancy.

    PubMed

    Kim, Do-Hyun; Kim, Hag-Soo; Song, Min Woo; Lee, Seunghyun; Lee, Sang Yun

    2017-01-01

    Hexagonal boron nitride (h-BN) is an electrical insulator with a large band gap of 5 eV and a good thermal conductor of which melting point reaches about 3000 °C. Due to these properties, much attention was given to the thermal stability rather than the electrical properties of h-BN experimentally and theoretically. In this study, we report calculations that the electronic structure of monolayer h-BN can be influenced by the presence of a vacancy defect which leads to a geometric deformation in the hexagonal lattice structure. The vacancy was varied from mono- to tri-vacancy in a supercell, and different defective structures under the same vacancy density were considered in the case of an odd number of vacancies. Consequently, all cases of vacancy defects resulted in a geometric distortion in monolayer h-BN, and new energy states were created between valence and conduction band with the Fermi level shift. Notably, B atoms around vacancies attracted one another while repulsion happened between N atoms around vacancies, irrespective of vacancy density. The calculation of formation energy revealed that multi-vacancy including more B-vacancies has much lower formation energy than vacancies with more N-vacancies. This work suggests that multi-vacancy created in monolayer h-BN will have more B-vacancies and that the presence of multi-vacancy can make monolayer h-BN electrically conductive by the new energy states and the Fermi level shift.

  10. Environmental Quality Assessment of Built Areas with High Vacancy

    NASA Astrophysics Data System (ADS)

    Jiang, Y.; Yuan, Y.; Neale, A. C.

    2015-12-01

    Around the world, many urban areas are challenged by vacant and abandoned residential and business property. High vacancy areas have often been associated with increasing public safety problems and declining property values and subsequent tax base. High vacancy can lead to visible signs of city decline and significant barriers to the revitalization of cities. Addressing the problem of vacancy requires knowledge of vacancy patterns and their possible contributing factors. In this study, we evaluated the ten year (2005-2015) urban environmental changes for some high vacancy areas. Social and economic variables derived from U.S. census data such as non-white population, employment rate, housing price, and environmental variables derived from National Land Cover Data such as land cover and impervious area, were used as the basis for analysis. Correlation analysis and principle components analysis were performed at the Census Block Group level. Three components were identified and interpreted as economic status, urbanness, and greenness. A synthetic Urban Environmental Quality (UEQ) index was developed by integrating the three principle components according to their weights. Comparisons of the UEQ indices between the 2005 and 2015 in the increasingly high vacancy area provided useful information for investigating the possible associations between social, economic, and environmental factors, and the vacancy status. This study could provide useful information for understanding the complex issues leading to vacancy and facilitating future rehabilitation of vacant urban area.

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Merida, D., E-mail: david.merida@ehu.es; Elektrizitate eta Elektronika Saila, Euskal Herriko Unibertsitatea UPV/EHU, p.k. 644, 48080 Bilbao; García, J. A.

    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.

  12. DFT calculations of graphene monolayer in presence of Fe dopant and vacancy

    NASA Astrophysics Data System (ADS)

    Ostovari, Fatemeh; Hasanpoori, Marziyeh; Abbasnejad, Mohaddeseh; Salehi, Mohammad Ali

    2018-07-01

    In the present work, the effects of Fe doping and vacancies on the electronic, magnetic and optical properties of graphene are studied by density functional theory based calculations. The conductive behavior is revealed for the various defected graphene by means of electronic density of states. However, defected structures show different magnetic and optical properties compared to those of pure one. The ferromagnetic phase is the most probable phase by substituting Fe atoms and vacancies at AA sublattice of graphene. The optical properties of impure graphene differ from pure graphene under illumination with parallel polarization of electric field, whereas for perpendicular polarization it remains unchanged. In presence of defect and under parallel polarization of light, the static dielectric constant rises strongly and the maximum peak of Im ε(ω) shows red shift relative to pure graphene. Moreover, the maximum absorption peak gets broaden in the visible to infrared region at the same condition and the magnitude and related energy of peaks shift to higher value in the EELS spectra. Furthermore, the results show that the maximum values of refractive index and reflectivity spectra increase rapidly and represent the red and blue shifts; respectively. Generally; substituting the C atom with Fe has more effect on magnetic and optical properties relative to the C vacancies.

  13. Ab initio studies of isolated hydrogen vacancies in graphane

    NASA Astrophysics Data System (ADS)

    Mapasha, R. E.; Molepo, M. P.; Chetty, N.

    2016-05-01

    We present a density functional study of various hydrogen vacancies located on a single hexagonal ring of graphane (fully hydrogenated graphene) considering the effects of charge states and the position of the Fermi level. We find that uncharged vacancies that lead to a carbon sublattice balance are energetically favorable and are wide band gap systems just like pristine graphane. Vacancies that do create a sublattice imbalance introduce spin polarized states into the band gap, and exhibit a half-metallic behavior with a magnetic moment of 1.00 μB per vacancy. The results show the possibility of using vacancies in graphane for novel spin-based applications. When charging such vacancy configurations, the deep donor (+1/0) and deep acceptor (0/-1) transition levels within the band gap are noted. We also note a half-metallic to metallic transition and a significant reduction of the induced magnetic moment due to both negative and positive charge doping.

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

    NASA Astrophysics Data System (ADS)

    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.

  15. Scattering from a cylindrical reflector: modified theory of physical optics solution.

    PubMed

    Yalçin, Ugur

    2007-02-01

    The problem of scattering from a perfectly conducting cylindrical reflector is examined with the method of the modified theory of physical optics. In this technique the physical optics currents are modified by using a variable unit vector on the scatterer's surface. These current components are obtained for the reflector, which is fed by an offset electric line source. The scattering integral is expressed by using these currents and evaluated asymptotically with the stationary phase method. The results are compared numerically by using physical optics theory, geometrical optics diffraction theory, and the exact solution of the Helmholtz equation. It is found that the modified theory of physical optics scattering field equations agrees with the geometrical optics diffraction theory and the exact solution of the Helmholtz equation.

  16. Oxygen vacancy and hole conduction in amorphous TiO2.

    PubMed

    Pham, Hieu H; Wang, Lin-Wang

    2015-01-07

    The amorphous titanium dioxide (a-TiO2) has drawn attention recently due to the finding that it holds promise for coating conventional photoelectrodes for corrosion protection while still allowing the holes to transport to the surface. The mechanism of hole conductivity at a level much higher than the edge of the valence band is still a mystery. In this work, an amorphous TiO2 model is obtained from molecular dynamics employing the "melt-and-quench" technique. The electronic properties, polaronic states and the hole conduction mechanism in amorphous structure were investigated by means of density functional theory with Hubbard's energy correction (DFT + U) and compared to those in crystalline (rutile) TiO2. The formation energy of the oxygen vacancy was found to reduce significantly (by a few eV) upon amorphization. Our theoretical study suggested that the oxygen vacancies and their defect states provide hopping channels, which are comparable to experimental observations and could be responsible for hole conduction in the "leaky" TiO2 recently discovered for the photochemical water-splitting applications.

  17. New solutions with accelerated expansion in string theory

    DOE PAGES

    Dodelson, Matthew; Dong, Xi; Silverstein, Eva; ...

    2014-12-05

    We present concrete solutions with accelerated expansion in string theory, requiring a small, tractable list of stress energy sources. We explain how this construction (and others in progress) evades previous no go theorems for simple accelerating solutions. Our solutions respect an approximate scaling symmetry and realize discrete sequences of values for the equation of state, including one with an accumulation point at w = –1 and another accumulating near w = –1/3 from below. In another class of models, a density of defects generates scaling solutions with accelerated expansion. Here, we briefly discuss potential applications to dark energy phenomenology, andmore » to holography for cosmology.« less

  18. Vacancy-induced initial decomposition of condensed phase NTO via bimolecular hydrogen transfer mechanisms at high pressure: a DFT-D study.

    PubMed

    Liu, Zhichao; Wu, Qiong; Zhu, Weihua; Xiao, Heming

    2015-04-28

    Density functional theory with dispersion-correction (DFT-D) was employed to study the effects of vacancy and pressure on the structure and initial decomposition of crystalline 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (β-NTO), a high-energy insensitive explosive. A comparative analysis of the chemical behaviors of NTO in the ideal bulk crystal and vacancy-containing crystals under applied hydrostatic compression was considered. Our calculated formation energy, vacancy interaction energy, electron density difference, and frontier orbitals reveal that the stability of NTO can be effectively manipulated by changing the molecular environment. Bimolecular hydrogen transfer is suggested to be a potential initial chemical reaction in the vacancy-containing NTO solid at 50 GPa, which is prior to the C-NO2 bond dissociation as its initiation decomposition in the gas phase. The vacancy defects introduced into the ideal bulk NTO crystal can produce a localized site, where the initiation decomposition is preferentially accelerated and then promotes further decompositions. Our results may shed some light on the influence of the molecular environments on the initial pathways in molecular explosives.

  19. The stability of vacancy-like defects in amorphous silicon

    NASA Astrophysics Data System (ADS)

    Joly, Jean-Francois; Mousseau, Normand

    2013-03-01

    The contribution of vacancy-like defects to the relaxation of amorphous silicon (a-Si) has been a matter of debate for a long time. Due to their disordered nature, there is a large number local environments in which such a defect can exists. Previous numerical studies the vacancy in a-Si have been limited to small systems and very short timescales. Here we use kinectic ART (k-ART), an off-lattice kinetic Monte-Carlo simulation method with on-the-fly catalog building to study the time evolution of 1000 different single vacancy configurations in a well-relaxed a-Si model. Our results show that most of the vacancies are annihlated quickly. In fact, while 16% of the 1000 isolated vacancies survive for more than 1 ns of simulated time, 0.043% remain after 1 ms and only 6 of them survive longer than 0.1 second. Diffusion of the full vacancy is only seen in 19% of the configurations and diffusion usually leads directly to the annihilation of the defect. The actual annihilation event, in which one of the defective atoms fills the vacancy, is usually similar in all the configurations but local bonding environment heavily influence its activation barrier and relaxation energy.

  20. Oxygen-Vacancy-Induced Polar Behavior in (LaFeO 3) 2/(SrFeO 3) Superlattices

    DOE PAGES

    Mishra, Rohan; Kim, Young-Min; Salafranca, Juan; ...

    2014-04-15

    Complex oxides displaying ferroelectric and/or multiferroic behavior are of high fundamental and applied interest. In this work, for the first time, we show that it is possible to achieve polar order in a superlattice made up of two nonpolar oxides by means of oxygen vacancy ordering. Using scanning transmission electron microscopy imaging, we show the polar displacement of magnetic Fe ions in a superlattice of (LaFeO 3) 2/(SrFeO 3) grown on a SrTiO 3 substrate. Using density functional theory calculations, we systematically study the effect of epitaxial strain, octahedral rotations, and surface terminations in the superlattice and find them tomore » have a negligible effect on the antipolar displacements of the Fe ions lying in between SrO and LaO layers of the superlattice (i.e., within La 0.5Sr 0.5FeO 3 unit cells). The introduction of oxygen vacancies, on the other hand, triggers a polar displacement of the Fe ions. We confirm this important result using electron energy loss spectroscopy, which shows partial oxygen vacancy ordering in the region where polar displacements are observed and an absence of vacancy ordering outside of that area.« less

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

    NASA Astrophysics Data System (ADS)

    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.

  2. Segregation and trapping of oxygen vacancies near the SrTiO 3Σ3 (112) [110] tilt grain boundary

    DOE PAGES

    Liu, Bin; Cooper, Valentino R.; Zhang, Yanwen; ...

    2015-03-21

    In nanocrystalline materials, structural discontinuities at grain boundaries (GBs) and the segregation of point defects to these GBs play a key role in defining the structural stability of a material, as well as its macroscopic electrical/mechanical properties. In this study, the segregation of oxygen vacancies near the Σ3 (1 1 2) [¯110] tilt GB in SrTiO 3 is explored using density functional theory. We find that oxygen vacancies segregate toward the GB, preferring to reside within the next nearest-neighbor layer. This oxygen vacancy segregation is found to be crucial for stabilizing this tilt GB. Furthermore, we find that the migrationmore » barriers of oxygen vacancies diffusing toward the first nearest-neighbor layer of the GB are low, while those away from this layer are very high. Furthermore, the segregation and trapping of the oxygen vacancies in the first nearest-neighbor layer of GBs are attributed to the large local distortions, which can now accommodate the preferred sixfold coordination of Ti. These results suggest that the electronic, transport, and capacitive properties of SrTiO 3 can be engineered through the control of GB structure and grain size or layer thickness.« less

  3. High resistivity in undoped CdTe: carrier compensation of Te antisites and Cd vacancies

    NASA Astrophysics Data System (ADS)

    Lindström, A.; Mirbt, S.; Sanyal, B.; Klintenberg, M.

    2016-01-01

    In this paper, we focus on the high resistivity of intentionally undoped CdTe, where the most prevalent defects are Cd vacancies and Te antisites. Our calculated formation energies lead to the conclusion that the Fermi energy of undoped CdTe is at midgap due to carrier compensation of Te antisites and Cd vacancies, which explains the experimentally observed high resistivity. We use density functional theory with the hybrid functional of Heyd, Scuseria and Ernzerhof (HSE06) and show that the proper description of the native defects in general fails using the local density approximation (LDA) instead of HSE06. We conclude that LDA is insufficient to understand the high resistivity of undoped CdTe. We calculate the neutral and double acceptor state of the Te antisite to be intrinsic DX-centers.

  4. Single-Crystalline Ultrathin Co 3O 4 Nanosheets with Massive Vacancy Defects for Enhanced Electrocatalysis

    DOE PAGES

    Cai, Zhao; Bi, Yongmin; Hu, Enyuan; ...

    2017-09-18

    The role of vacancy defects is demonstrated to be positive in various energy-related processes. However, introducing vacancy defects into single-crystalline nanostructures with given facets and studying their defect effect on electrocatalytic properties remains a great challenge. Here this paper deliberately introduces oxygen defects into single-crystalline ultrathin Co 3O 4 nanosheets with O-terminated {111} facets by mild solvothermal reduction using ethylene glycol under alkaline condition. As-prepared defect-rich Co 3O 4 nanosheets show a low overpotential of 220 mV with a small Tafel slope of 49.1 mV dec -1 for the oxygen evolution reaction (OER), which is among the best Co-based OERmore » catalysts to date and even more active than the state-of-the-art IrO 2 catalyst. Such vacancy defects are formed by balancing with reducing environments under solvothermal conditions, but are surprisingly stable even after 1000 cycles of scanning under OER working conditions. Density functional theory plus U calculation attributes the enhanced performance to the oxygen vacancies and consequently exposed second-layered Co metal sites, which leads to the lowered OER activation energy of 2.26 eV and improved electrical conductivity. Finally, this mild solvothermal reduction concept opens a new door for the understanding and future designing of advanced defect-based electrocatalysts.« less

  5. Single-Crystalline Ultrathin Co 3O 4 Nanosheets with Massive Vacancy Defects for Enhanced Electrocatalysis

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Cai, Zhao; Bi, Yongmin; Hu, Enyuan

    The role of vacancy defects is demonstrated to be positive in various energy-related processes. However, introducing vacancy defects into single-crystalline nanostructures with given facets and studying their defect effect on electrocatalytic properties remains a great challenge. Here this paper deliberately introduces oxygen defects into single-crystalline ultrathin Co 3O 4 nanosheets with O-terminated {111} facets by mild solvothermal reduction using ethylene glycol under alkaline condition. As-prepared defect-rich Co 3O 4 nanosheets show a low overpotential of 220 mV with a small Tafel slope of 49.1 mV dec -1 for the oxygen evolution reaction (OER), which is among the best Co-based OERmore » catalysts to date and even more active than the state-of-the-art IrO 2 catalyst. Such vacancy defects are formed by balancing with reducing environments under solvothermal conditions, but are surprisingly stable even after 1000 cycles of scanning under OER working conditions. Density functional theory plus U calculation attributes the enhanced performance to the oxygen vacancies and consequently exposed second-layered Co metal sites, which leads to the lowered OER activation energy of 2.26 eV and improved electrical conductivity. Finally, this mild solvothermal reduction concept opens a new door for the understanding and future designing of advanced defect-based electrocatalysts.« less

  6. Supersaturated Electrolyte Solutions: Theory and Experiment

    NASA Technical Reports Server (NTRS)

    Izmailov, Alexander F.; Myerson, Allan S.; Na, Han-Soo

    1995-01-01

    Highly supersaturated electrolyte solutions can be prepared and studied employing an electrodynamic levitator trap (ELT) technique. The ELT technique involves containerless suspension of a microdroplet thus eliminating dust, dirt, and container walls which normally cause heterogeneous nucleation. This allows very high supersaturations to be achieved. A theoretical study of the experimental results obtained for the water activity in microdroplets of various electrolyte solutions is based on the development of the Cahn-Hilliard formalism for electrolyte solutions. In the approach suggested the metastable state for electrolyte solutions is described in terms of the conserved order parameter omega(r,t) associated with fluctuations of the mean solute concentration n(sub 0). Parameters of the corresponding Ginzburg-Landau free energy functional which defines the dynamics of metastable state relaxation are determined and expressed through the experimentally measured quantities. A correspondence of 96-99 % between theory and experiment for all solutions studied was achieved and allowed the determination of an analytical expression for the spinodal concentration n(sub spin), and its calculation for various electrolyte solutions at 298 K. The assumption that subcritical solute clusters consist of the electrically neutral Bjerrum pairs has allowed both analytical and numerical investigation of the number-size N(sub c) of nucleation monomers (aggregates of the Bjerrum pairs) which are elementary units of the solute critical clusters. This has also allowed estimations for the surface tension Alpha, and equilibrium bulk energy Beta per solute molecule in the nucleation monomers. The dependence of these properties on the temperature T and on the solute concentration n(sub 0) through the entire metastable zone (from saturation concentration n(sub sat) to spinodal n(sub spin) is examined. It has been demonstrated that there are the following asymptotics: N(sub c), = I at spinodal

  7. Vacancy effects on the electronic and structural properties pentacene

    NASA Astrophysics Data System (ADS)

    Laraib, Iflah; Janotti, Anderson

    Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies, local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.

  8. Strain Manipulated Magnetic Properties in ZnO and GaN Induced by Cation Vacancy

    NASA Astrophysics Data System (ADS)

    Gai, Yanqin; Jiang, Jiaping; Wu, Yuxi; Tang, Gang

    2016-07-01

    The effects of isotropic strains on the magnetic properties in ZnO and GaN induced by cation vacancies are comparatively investigated by density functional theory calculations. The magnetic moments and the couplings between vacancies in different charged states are calculated as a function of strains. The modulation of strain on the magnetic properties relies on the materials and the charge states of cation vacancies in them. As the occurrence of charge transfer in ZnO: V Zn under compression, the coupling between V_{{Zn}}0 is antiferromagnetic (AFM) and it could be stabilized by strains. Tensions can strengthen the ferromagnetic (FM) coupling between V_{{Zn}}0 but weaken that of V_{{Ga}}^{ - } . The neutral V Ga are always AFM coupling under strains from -6 to +6% and could be stabilized by compressions. The interactions between V_{{Ga}}^{ - } are always FM with ignorable variations under strains; however, the FM couplings between V_{{Ga}}^{2 - } could be strengthened by compressions. These varying trends of magnetic coupling under strains are interpreted by the band coupling models. Therefore, strain-engineering provides a route to manipulate and design high Curie temperature ferromagnetism derived and mediated by intrinsic defect for spintronic applications.

  9. Vacancies in epitaxial graphene

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Davydov, S. Yu., E-mail: Sergei-Davydov@mail.ru

    The coherent-potential method is used to consider the problem of the influence of a finite concentration of randomly arranged vacancies on the density of states of epitaxial graphene. To describe the density of states of the substrate, simple models (the Anderson model, Haldane-Anderson model, and parabolic model) are used. The electronic spectrum of free single-sheet graphene is considered in the low-energy approximation. Charge transfer in the graphene-substrate system is discussed. It is shown that, in all cases, the density of states of epitaxial graphene decreases proportionally to the vacancy concentration. At the same time, the average charge transferred from graphenemore » to the substrate increases.« less

  10. A comment on Baker et al. 'The time dependence of an atom-vacancy encounter due to the vacancy mechanism of diffusion'

    NASA Astrophysics Data System (ADS)

    Dasenbrock-Gammon, Nathan; Zacate, Matthew O.

    2017-05-01

    Baker et al. derived time-dependent expressions for calculating average number of jumps per encounter and displacement probabilities for vacancy diffusion in crystal lattice systems with infinitesimal vacancy concentrations. As shown in this work, their formulation is readily expanded to include finite vacancy concentration, which allows calculation of concentration-dependent, time-averaged quantities. This is useful because it provides a computationally efficient method to express lineshapes of nuclear spectroscopic techniques through the use of stochastic fluctuation models.

  11. Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions.

    PubMed

    Chaudhari, Mangesh I; Rempe, Susan B; Asthagiri, D; Tan, L; Pratt, L R

    2016-03-03

    The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. We present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar-Ar rdfs considered pointwise, the numerical results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar-Ar rdfs permit evaluation of osmotic second virial coefficients B2. Those B2's also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B2 can change from positive to negative values with increasing temperatures. This is consistent with the puzzling suggestions of decades ago that B2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B2 becomes more attractive with increasing temperature.

  12. Vacancy-Induced Formation and Growth of Inversion Domains in Transition-Metal Dichalcogenide Monolayer

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Lin, Junhao; Pantelides, Sokrates T.; Zhou, Wu

    2015-04-23

    Sixty degree grain boundaries in semiconducting transition-metal dichalcogenide (TMDC) monolayers have been shown to act as conductive channels that have profound influence on both the transport properties and exciton behavior of the monolayers. We show that annealing TMDC monolayers at high temperature induces the formation of large-scale inversion domains surrounded by such 60° grain boundaries. To study the formation mechanism of such inversion domains, we use the electron beam in a scanning transmission electron microscope to activate the dynamic process within pristine TMDC monolayers. Moreover, the electron beam acts to generate chalcogen vacancies in TMDC monolayers and provide energy formore » them to undergo structural evolution. We directly visualize the nucleation and growth of such inversion domains and their 60° grain boundaries atom-by-atom within a MoSe 2 monolayer and explore their formation mechanism. Combined with density functional theory, we conclude that the nucleation of the inversion domains and migration of their 60° grain boundaries are driven by the collective evolution of Se vacancies and subsequent displacement of Mo atoms, where such a dynamical process reduces the vacancy-induced lattice shrinkage and stabilizes the system. Our results can help to understand the performance of such materials under severe conditions (e.g., high temperature).« less

  13. Migration of defect clusters and xenon-vacancy clusters in uranium dioxide

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Chen, Dong; Gao, Fei; Deng, Huiqiu

    2014-07-01

    The possible transition states, minimum energy paths and migration mechanisms of defect clusters and xenon-vacancy defect clusters in uranium dioxide have been investigated using the dimer and the nudged elastic-band methods. The nearby O atom can easily hop into the oxygen vacancy position by overcoming a small energy barrier, which is much lower than that for the migration of a uranium vacancy. A simulation for a vacancy cluster consisting of two oxygen vacancies reveals that the energy barrier of the divacancy migration tends to decrease with increasing the separation distance of divacancy. For an oxygen interstitial, the migration barrier formore » the hopping mechanism is almost three times larger than that for the exchange mechanism. Xe moving between two interstitial sites is unlikely a dominant migration mechanism considering the higher energy barrier. A net migration process of a Xe-vacancy pair containing an oxygen vacancy and a xenon interstitial is identified by the NEB method. We expect the oxygen vacancy-assisted migration mechanism to possibly lead to a long distance migration of the Xe interstitials in UO2. The migration of defect clusters involving Xe substitution indicates that Xe atom migrating away from the uranium vacancy site is difficult.« less

  14. Effect of oxygen vacancies on the electronic and optical properties of tungsten oxide from first principles calculations

    NASA Astrophysics Data System (ADS)

    Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.; Ramana, Chintalapalle V.

    2016-12-01

    In this work, we investigated theoretically the role of oxygen vacancies on the electronic and optical properties of cubic, γ-monoclinic, and tetragonal phases of tungsten oxide (WO3) thin films. Following the examination of structural properties and stability of the bulk tungsten oxide polymorphs, we analyzed band structures and optical properties, applying density functional theory (DFT) and GW (Green's (G) function approximation with screened Coulomb interaction (W)) methods. Careful benchmarking of calculated band gaps demonstrated the importance of using a range-separated functional, where results for the pristine room temperature γ-monoclinic structure indicated agreement with experiment. Further, modulation of the band gap for WO3 structures with oxygen vacancies was quantified. Dielectric functions for cubic WO3, calculated at both the single-particle, essentially time-dependent DFT, as well as many-body GW-Bethe-Salpeter equation levels, indicated agreement with experimental data for pristine WO3. Interestingly, we found that introducing oxygen vacancies caused appearance of lower energy absorptions. A smaller refractive index was indicated in the defective WO3 structures. These predictions could lead to further experiments aimed at tuning the optical properties of WO3 by introducing oxygen vacancies, particularly for the lower energy spectral region.

  15. Effects of partial La filling and Sb vacancy defects on CoS b 3 skutterudites

    DOE PAGES

    Hu, Chongze; Zeng, Xiaoyu; Liu, Yufei; ...

    2017-04-25

    Over the past decade, the open frame ("cagey") structure of CoSb 3 skutterudite has invited intensive filling studies with various rare-earth elements for delivering state-of-the-art mid-temperature thermoelectric performance. In order to rationalize previously reported experimental results and provide new insight into the underexplored roles of La fillers and Sb vacancies, ab initio density functional theory studies, along with semi-classical Boltzmann transport theory calculations, are performed for pristine CoSb 3 of different lattice settings and La-filled CoSb 3 with and without Sb s mono- and di-vacancy defects. We examine the effects of van der Waals (vdW) interactions, spin-orbit coupling (SOC), spinmore » polarization, partial La-filling, and Sb vacancy defects on the structural, electronic, and thermoelectric properties. The vdW interactions profoundly affect the lattice constant, which in turn affects the band gap. The SOC shows minor effects on the electronic and thermoelectric properties. The peculiar quasi-Dirac band in the pristine CoSb 3 largely survives La filling but not Sb vacancies, which instead introduce dispersive bands in the band gap region. Importantly, the band structure, density of states, and Fermi surface of La-filled CoSb 3 are significantly spin polarized, giving rise to spin-dependent thermoelectric properties. Seebeck coefficients directly calculated as a function of chemical potential are interpreted in connection with the electronic structures. Temperature-dependent Seebeck coefficients derived for the experimentally studied materials agree well with available experimental data. Seebeck coefficients obtained as a function of charge carrier concentration corroborate a thermoelectrically favorable role at high filling fractions played by the electron/hole pockets on the Fermi surface associated with the degenerate valleys/hills in the conduction/valence bands, respectively. Our results serve to advance the understanding of CoSb 3

  16. Effects of partial La filling and Sb vacancy defects on CoS b 3 skutterudites

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Hu, Chongze; Zeng, Xiaoyu; Liu, Yufei

    Over the past decade, the open frame ("cagey") structure of CoSb 3 skutterudite has invited intensive filling studies with various rare-earth elements for delivering state-of-the-art mid-temperature thermoelectric performance. In order to rationalize previously reported experimental results and provide new insight into the underexplored roles of La fillers and Sb vacancies, ab initio density functional theory studies, along with semi-classical Boltzmann transport theory calculations, are performed for pristine CoSb 3 of different lattice settings and La-filled CoSb 3 with and without Sb s mono- and di-vacancy defects. We examine the effects of van der Waals (vdW) interactions, spin-orbit coupling (SOC), spinmore » polarization, partial La-filling, and Sb vacancy defects on the structural, electronic, and thermoelectric properties. The vdW interactions profoundly affect the lattice constant, which in turn affects the band gap. The SOC shows minor effects on the electronic and thermoelectric properties. The peculiar quasi-Dirac band in the pristine CoSb 3 largely survives La filling but not Sb vacancies, which instead introduce dispersive bands in the band gap region. Importantly, the band structure, density of states, and Fermi surface of La-filled CoSb 3 are significantly spin polarized, giving rise to spin-dependent thermoelectric properties. Seebeck coefficients directly calculated as a function of chemical potential are interpreted in connection with the electronic structures. Temperature-dependent Seebeck coefficients derived for the experimentally studied materials agree well with available experimental data. Seebeck coefficients obtained as a function of charge carrier concentration corroborate a thermoelectrically favorable role at high filling fractions played by the electron/hole pockets on the Fermi surface associated with the degenerate valleys/hills in the conduction/valence bands, respectively. Our results serve to advance the understanding of CoSb 3

  17. Correlation among oxygen vacancies in bismuth titanate ferroelectric ceramics

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li Wei; Chen Kai; Yao Yangyang

    2004-11-15

    Pure Bi{sub 4}Ti{sub 3}O{sub 12} ceramics were prepared using the conventional solid-state reaction method and their dielectric properties were investigated. A dielectric loss peak with the relaxation-type characteristic was observed at about 370 K at 100 Hz frequency. This peak was confirmed to be associated with the migration of oxygen vacancies inside ceramics. The Cole-Cole fitting to this peak reveals a strong correlation among oxygen vacancies and this strong correlation is considered to commonly exist among oxygen vacancies in ferroelectrics. Therefore, the migration of oxygen vacancies in ferroelectric materials would demonstrate a collective behavior instead of an individual one duemore » to this strong correlation. Furthermore, this correlation is in proportion to the concentration and in inverse proportion to the activation energy of oxygen vacancies. These results could be helpful to the understanding of the fatigue mechanisms in ferroelectric materials.« less

  18. Molecular theory and the effects of solute attractive forces on hydrophobic interactions

    DOE PAGES

    Chaudhari, Mangesh I.; Rempe, Susan B.; Asthagiri, D.; ...

    2015-12-22

    The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water. In this paper, we present a concise derivation of the local molecular field (LMF) theory for the effects of solute attractive forces on hydrophobic interactions, a derivation that clarifies the close relation of LMF theory to the EXP approximation applied to this problem long ago. The simulation results show that change from purely repulsive atomic solute interactions to include realistic attractive interactions diminishes the strength of hydrophobic bonds. For the Ar–Ar rdfs considered pointwise, the numericalmore » results for the effects of solute attractive forces on hydrophobic interactions are opposite in sign and larger in magnitude than predicted by LMF theory. That comparison is discussed from the point of view of quasichemical theory, and it is suggested that the first reason for this difference is the incomplete evaluation within LMF theory of the hydration energy of the Ar pair. With a recent suggestion for the system-size extrapolation of the required correlation function integrals, the Ar–Ar rdfs permit evaluation of osmotic second virial coefficients B 2. Those B 2’s also show that incorporation of attractive interactions leads to more positive (repulsive) values. With attractive interactions in play, B 2 can change from positive to negative values with increasing temperatures. Furthermore, this is consistent with the puzzling suggestions of decades ago that B 2 ≈ 0 for intermediate cases of temperature or solute size. In all cases here, B 2 becomes more attractive with increasing temperature.« less

  19. Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3.

    PubMed

    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.

  20. 24 CFR 891.790 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... fulfilled. (b) Vacancies during rent-up. For each unit (or residential space in a group home) that is not... assisted unit (or residential space in a group home) the Borrower is entitled to vacancy payments in the... and the reasons for the vacancy immediately upon learning of the vacancy or prospective vacancy; (3...

  1. Origins and implications of the ordering of oxygen vacancies and localized electrons on partially reduced CeO 2(111)

    DOE PAGES

    Sutton, Jonathan E.; Beste, Ariana; Steven H. Overbury

    2015-10-12

    In this study, we use density functional theory to explain the preferred structure of partially reduced CeO 2(111). Low-energy ordered structures are formed when the vacancies are isolated (maximized intervacancy separation) and the size of the Ce 3+ ions is minimized. Both conditions help minimize disruptions to the lattice around the vacancy. The stability of the ordered structures suggests that isolated vacancies are adequate for modeling more complex (e.g., catalytic) systems. Oxygen diffusion barriers are predicted to be low enough that O diffusion between vacancies is thermodynamically controlled at room temperature. The O-diffusion-reaction energies and barriers are decreased when onemore » Ce f electron hops from a nearest-neighbor Ce cation to a next-nearest-neighbor Ce cation, with a barrier that has been estimated to be slightly less than the barrier to O diffusion in the absence of polaron hopping. In conculsion, this indicates that polaron hopping plays a key role in facilitating the overall O diffusion process, and depending on the relative magnitudes of the polaron hopping and O diffusion barriers, polaron hopping may be the kinetically limiting process.« less

  2. Non-classical behaviour of higher valence dopants in chromium (III) oxide by a Cr vacancy compensation mechanism

    NASA Astrophysics Data System (ADS)

    Carey, John J.; Nolan, Michael

    2017-10-01

    Modification of metal oxides with dopants that have a stable oxidation in their parent oxides which is higher than the host system is expected to introduce extra electrons into the material to improve carrier mobility. This is essential for applications in catalysis, SOFCs and solar energy materials. Density functional theory calculations are used to investigate the change in electronic and geometric structure of chromium (III) oxide by higher valence dopants, namely; Ce, Ti, V and Zr. For single metal doping, we find that the dopants with variable oxidation states, Ce, Ti and V, adopt a valence state of  +3, while Zr dopant has a  +4 oxidation state and reduces a neighbouring Cr cation. Chromium vacancy formation is greatly enhanced for all dopants, and favoured over oxygen vacancy formation. The Cr vacancies generate holes which oxidise Ce, Ti and V from  +3 to  +4, while also oxidising lattice oxygen sites. For Zr doping, the generated holes oxidise the reduced Cr2+ cation back to Cr3+ and also two lattice oxygen atoms. Three metal atoms in the bulk lattice facilitate spontaneous Cr vacancy from charge compensation. A non-classical compensation mechanism is observed for Ce, Ti and V; all three metals are oxidised from  +3 to  +4, which explains experimental observations that these metals have a  +4 oxidation state in Cr2O3. Charge compensation of the three Zr metals proceeds by a classical higher valence doping mechanism; the three dopants reduce three Cr cations, which are subsequently charge compensated by a Cr vacancy oxidising three Cr2+ to Cr3+. The compensated structures are the correct ground state electronic structure for these doped systems, and used as a platform to investigate cation/anion vacancy formation. Unlike the single metal doped bulks, preference is now given for oxygen vacancy formation over Cr vacancy formation, indicating that the dopants increase the reducibility of Cr2O3 with Ce doping showing the strongest

  3. A Game Theory Based Solution for Security Challenges in CRNs

    NASA Astrophysics Data System (ADS)

    Poonam; Nagpal, Chander Kumar

    2018-03-01

    Cognitive radio networks (CRNs) are being envisioned to drive the next generation Ad hoc wireless networks due to their ability to provide communications resilience in continuously changing environments through the use of dynamic spectrum access. Conventionally CRNs are dependent upon the information gathered by other secondary users to ensure the accuracy of spectrum sensing making them vulnerable to security attacks leading to the need of security mechanisms like cryptography and trust. However, a typical cryptography based solution is not a viable security solution for CRNs owing to their limited resources. Effectiveness of trust based approaches has always been, in question, due to credibility of secondary trust resources. Game theory with its ability to optimize in an environment of conflicting interests can be quite a suitable tool to manage an ad hoc network in the presence of autonomous selfish/malevolent/malicious and attacker nodes. The literature contains several theoretical proposals for augmenting game theory in the ad hoc networks without explicit/detailed implementation. This paper implements a game theory based solution in MATLAB-2015 to secure the CRN environment and compares the obtained results with the traditional approaches of trust and cryptography. The simulation result indicates that as the time progresses the game theory performs much better with higher throughput, lower jitter and better identification of selfish/malicious nodes.

  4. Oxygen vacancy effects in HfO2-based resistive switching memory: First principle study

    NASA Astrophysics Data System (ADS)

    Dai, Yuehua; Pan, Zhiyong; Wang, Feifei; Li, Xiaofeng

    2016-08-01

    The work investigated the shape and orientation of oxygen vacancy clusters in HfO2-base resistive random access memory (ReRAM) by using the first-principle method based on the density functional theory. Firstly, the formation energy of different local Vo clusters was calculated in four established orientation systems. Then, the optimized orientation and charger conductor shape were identified by comparing the isosurface plots of partial charge density, formation energy, and the highest isosurface value of oxygen vacancy. The calculated results revealed that the [010] orientation was the optimal migration path of Vo, and the shape of system D4 was the best charge conductor in HfO2, which effectively influenced the SET voltage, formation voltage and the ON/OFF ratio of the device. Afterwards, the PDOS of Hf near Vo and total density of states of the system D4_010 were obtained, revealing the composition of charge conductor was oxygen vacancy instead of metal Hf. Furthermore, the migration barriers of the Vo hopping between neighboring unit cells were calculated along four different orientations. The motion was proved along [010] orientation. The optimal circulation path for Vo migration in the HfO2 super-cell was obtained.

  5. Kinetic Monte Carlo simulations of fluorine and vacancies concentration at the CeO2(111) surface

    NASA Astrophysics Data System (ADS)

    Mattiello, S.; Kolling, S.; Heiliger, C.

    2017-09-01

    Recently, a new identification of the experimental depressions of scanning tunnelling microscopy images on the {{CeO}}2(111) surface as fluorine impurities has been proposed in Kullgren et al (2014 Phys. Rev. Lett. 112 156102). In particular, the high immobility of the depressions seems to be in contradiction with the low diffusion barrier for the oxygen vacancies. Consequently, the oxygen vacancies concentration has to disappear. The first aim of this paper is to confirm dynamically the recent interpretation of the experimental finding. For this purpose, we investigate the competition between fluorine and oxygen vacancies using two dimensional kinetic Monte Carlo simulations (kMC) as compared to an appropriate Langmuir model. We calculate the concentration of the vacancies and of the fluorine for the surface (111) of {{CeO}}2 for a UHV condition as a function of the fluorine-oxygen mixture in the gas phase as well as of the binding energies of fluorine and oxygen. We found that at a temperature of T=573 {{K}}, at which the experimental measurements were conducted, vacancies cannot exist. This confirms the possibility of fluorine impurities in Kullgren et al (2014 Phys. Rev. Lett. 112 156102). The second aim of the present paper is to perform a first dynamical estimation of the fluorine binding energy value {E}{Fl} that allows one to describe the experimental data in Pieper et al (2012 Phys. Chem. Chem. Phys. 14 15361). Using 2D-kMC simulations, we found {E}{Fl}\\in [-5.53,-5.27] {eV} which can be used for comparison to density functional theory calculations in further works.

  6. Tracking Oxygen Vacancies in Thin Film SOFC Cathodes

    NASA Astrophysics Data System (ADS)

    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.

  7. Transport properties of dilute α -Fe (X ) solid solutions (X = C, N, O)

    NASA Astrophysics Data System (ADS)

    Schuler, Thomas; Nastar, Maylise

    2016-06-01

    We extend the self-consistent mean field (SCMF) method to the calculation of the Onsager matrix of Fe-based interstitial solid solutions. Both interstitial jumps and substitutional atom-vacancy exchanges are accounted for. A general procedure is introduced to split the Onsager matrix of a dilute solid solution into intrinsic cluster Onsager matrices, and extract from them flux-coupling ratios, mobilities, and association-dissociation rates for each cluster. The formalism is applied to vacancy-interstitial solute pairs in α -Fe (V X pairs, X = C, N, O), with ab initio based thermodynamic and kinetic parameters. Convergence of the cluster mobility contribution gives a controlled estimation of the cluster definition distance, taking into account both its thermodynamic and kinetic properties. Then, the flux-coupling behavior of each V X pair is discussed, and qualitative understanding is achieved from the comparison between various contributions to the Onsager matrix. Also, the effect of low-activation energy second-nearest-neighbor interstitial solute jumps around a vacancy on these results is addressed.

  8. 24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ...) Vacancies during rent-up. For each unit that is not leased as of the effective date of the HAP contract, the... the vacancy immediately upon learning of the vacancy or prospective vacancy; (3) Has fulfilled and...

  9. 24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ...) Vacancies during rent-up. For each unit that is not leased as of the effective date of the HAP contract, the... the vacancy immediately upon learning of the vacancy or prospective vacancy; (3) Has fulfilled and...

  10. 24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ...) Vacancies during rent-up. For each unit that is not leased as of the effective date of the HAP contract, the... the vacancy immediately upon learning of the vacancy or prospective vacancy; (3) Has fulfilled and...

  11. 24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ...) Vacancies during rent-up. For each unit that is not leased as of the effective date of the HAP contract, the... the vacancy immediately upon learning of the vacancy or prospective vacancy; (3) Has fulfilled and...

  12. 24 CFR 891.650 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ...) Vacancies during rent-up. For each unit that is not leased as of the effective date of the HAP contract, the... the vacancy immediately upon learning of the vacancy or prospective vacancy; (3) Has fulfilled and...

  13. Molecular dynamics simulations of ferroelectric domain formation by oxygen vacancy

    NASA Astrophysics Data System (ADS)

    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.

  14. Theory for the solvation of nonpolar solutes in water

    NASA Astrophysics Data System (ADS)

    Urbic, T.; Vlachy, V.; Kalyuzhnyi, Yu. V.; Dill, K. A.

    2007-11-01

    We recently developed an angle-dependent Wertheim integral equation theory (IET) of the Mercedes-Benz (MB) model of pure water [Silverstein et al., J. Am. Chem. Soc. 120, 3166 (1998)]. Our approach treats explicitly the coupled orientational constraints within water molecules. The analytical theory offers the advantage of being less computationally expensive than Monte Carlo simulations by two orders of magnitude. Here we apply the angle-dependent IET to studying the hydrophobic effect, the transfer of a nonpolar solute into MB water. We find that the theory reproduces the Monte Carlo results qualitatively for cold water and quantitatively for hot water.

  15. Theory for the solvation of nonpolar solutes in water.

    PubMed

    Urbic, T; Vlachy, V; Kalyuzhnyi, Yu V; Dill, K A

    2007-11-07

    We recently developed an angle-dependent Wertheim integral equation theory (IET) of the Mercedes-Benz (MB) model of pure water [Silverstein et al., J. Am. Chem. Soc. 120, 3166 (1998)]. Our approach treats explicitly the coupled orientational constraints within water molecules. The analytical theory offers the advantage of being less computationally expensive than Monte Carlo simulations by two orders of magnitude. Here we apply the angle-dependent IET to studying the hydrophobic effect, the transfer of a nonpolar solute into MB water. We find that the theory reproduces the Monte Carlo results qualitatively for cold water and quantitatively for hot water.

  16. Theory of the neutral nitrogen-vacancy center in diamond and its application to the realization of a qubit

    NASA Astrophysics Data System (ADS)

    Gali, Adam

    2009-06-01

    The negatively charged nitrogen-vacancy defect (NV-) in diamond has attracted much attention in recent years in qubit and biological applications. The negative charge is donated from nearby nitrogen donors that could limit or stem the successful application of NV- . In this study, we identify the neutral nitrogen-vacancy defect (NV0) by ab initio supercell calculations through the comparison of the measured and calculated hyperfine tensors of the A42 excited state. Our analysis shows that (i) the spin state can be selectively occupied optically, (ii) the electron spin state can be manipulated by time-varying magnetic field, and (iii) the spin state may be read out optically. Based on this NV0 is a hope for realizing qubit in diamond without the need of nitrogen donors. In addition, we propose that NV0 may be more sensitive magnetometer than the ultrasensitive NV- .

  17. Chemical expansion affected oxygen vacancy stability in different oxide structures from first principles calculations

    DOE PAGES

    Aidhy, Dilpuneet S.; Liu, Bin; Zhang, Yanwen; ...

    2015-01-21

    We study the chemical expansion for neutral and charged oxygen vacancies in fluorite, rocksalt, perovskite and pyrochlores materials using first principles calculations. We show that the neutral oxygen vacancy leads to lattice expansion whereas the charged vacancy leads to lattice contraction. In addition, we show that there is a window of strain within which an oxygen vacancy is stable; beyond that range, the vacancy can become unstable. Using CeO 2|ZrO 2 interface structure as an example, we show that the concentration of oxygen vacancies can be manipulated via strain, and the vacancies can be preferentially stabilized. Furthermore, these results couldmore » serve as guiding principles in predicting oxygen vacancy stability in strained systems and in the design of vacancy stabilized materials.« less

  18. High Substitution Rate in TiO 2 Anatase Nanoparticles with Cationic Vacancies for Fast Lithium Storage

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Wei; Corradini, Dario; Body, Monique

    2015-06-24

    Doping is generally used to tune and enhance the properties of metal oxides. However, their chemical composition cannot be readily modified beyond low dopant amounts without disrupting the crystalline atomic structure. In the case of anatase TiO 2, we introduce a new solution-based chemical route allowing the composition to be significantly modified, substituting the divalent O 2- anions by monovalent F- and OH- anions resulting in the formation of cationic Ti 4+ vacancies (square) whose concentration can be controlled by the reaction temperature. The resulting polyanionic anatase has the general composition Ti 1-x-y square x+yO 2-4(x+y)F 4x(OH) 4y, reaching vacancymore » concentrations of up to 22%, i.e., Ti 0.78 square 0.22O 1.12F 0.4(OH) 0.48. Solid-state F-19 NMR spectroscopy reveals that fluoride ions can accommodate up to three different environments, depending on Ti and vacancies (i.e. Ti 3-F, Ti- 2 square 1-F, and Ti- 1 square 2-F), with a preferential location close to vacancies. DFT calculations further confirm the fluoride/vacancy ordering. When its characteristics were evaluated as an electrode for reversible Li-ion storage, the material shows a modified lithium reaction mechanism, which has been rationalized by the occurrence of cationic vacancies acting as additional lithium hosting sites within the anatase framework. Finally, the material shows a fast discharging/charging behavior, compared to TiO 2, highlighting the benefits of the structural modifications and paving the way for the design of advanced electrode materials, based on a defect mediated mechanism.« less

  19. Nanoscopic diffusion studies on III-V compound semiconductor structures: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Gonzalez Debs, Mariam

    The electronic structure of multilayer semiconductor heterostructures is affected by the detailed compositional profiles throughout the structure and at critical interfaces. The extent of interdiffusion across these interfaces places limits on both the processing time and temperatures for many applications based on the resultant compositional profile and associated electronic structure. Atomic and phenomenological methods were used in this work through the combination of experiment and theory to understand the nanoscopic mechanisms in complex heterostructures. Two principal studies were conducted. Tin diffusion in GaAs was studied by fitting complex experimental diffusion profiles to a phenomenological model which involved the diffusion of substitutional and interstitial dopant atoms. A methodology was developed combining both the atomistic model and the use of key features within these experimentally-obtained diffusion profiles to determine meaningful values of the transport and defect reaction rate parameters. Interdiffusion across AlSb/GaSb multi-quantum well interfaces was also studied. The chemical diffusion coefficient characterizing the AlSb/GaSb diffusion couple was quantitatively determined by fitting the observed photoluminescence (PL) peak shifts to the solution of the Schrodinger equation using a potential derived from the solution of the diffusion equation to quantify the interband transition energy shifts. First-principles calculations implementing Density Functional Theory were performed to study the thermochemistry of point defects as a function of local environment, allowing a direct comparison of interfacial and bulk diffusion phenomena within these nanoscopic structures. Significant differences were observed in the Ga and Al vacancy formation energies at the AlSb/GaSb interface when compared to bulk AlSb and GaSb with the largest change found for Al vacancies. The AlSb/GaSb structures were further studied using positron annihilation spectroscopy

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

    NASA Astrophysics Data System (ADS)

    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.

  1. 7 CFR 1220.206 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE SOYBEAN PROMOTION, RESEARCH, AND CONSUMER INFORMATION Soybean Promotion and Research Order United Soybean Board § 1220.206 Vacancies. To...

  2. 7 CFR 1220.206 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE SOYBEAN PROMOTION, RESEARCH, AND CONSUMER INFORMATION Soybean Promotion and Research Order United Soybean Board § 1220.206 Vacancies. To...

  3. 7 CFR 1216.44 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE PEANUT PROMOTION, RESEARCH, AND INFORMATION ORDER Peanut Promotion, Research, and Information Order National Peanut Board § 1216.44 Vacancies...

  4. 7 CFR 1216.44 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... AND ORDERS; MISCELLANEOUS COMMODITIES), DEPARTMENT OF AGRICULTURE PEANUT PROMOTION, RESEARCH, AND INFORMATION ORDER Peanut Promotion, Research, and Information Order National Peanut Board § 1216.44 Vacancies...

  5. Strain effects on oxygen vacancy energetics in KTaO 3

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Xi, Jianqi; Xu, Haixuan; Zhang, Yanwen

    Due to lattice mismatch between epitaxial films and substrates, in-plane strain fields are produced in the thin films, with accompanying structural distortions, and ion implantation can be used to controllably engineer the strain throughout the film. Because of the strain profile, local defect energetics are changed. In this study, the effects of in-plane strain fields on the formation and migration of oxygen vacancies in KTaO 3 are investigated using first-principles calculations. In particular, the doubly positive charged oxygen vacancy (V 2+O) is studied, which is considered to be the main charge state of the oxygen vacancy in KTaO 3. Wemore » find that the formation energies for oxygen vacancies are sensitive to in-plane strain and oxygen position. The local atomic configuration is identified, and strong relaxation of local defect structure is mainly responsible for the formation characteristics of these oxygen vacancies. Based on the computational results, formation-dependent site preferences for oxygen vacancies are expected to occur under epitaxial strain, which can result in orders of magnitude differences in equilibrium vacancy concentrations on different oxygen sites. In addition, all possible migration pathways, including intra- and inter-plane diffusions, are considered. In contrast to the strain-enhanced intra-plane diffusion, the diffusion in the direction normal to the strained plane is impeded under the epitaxial strain field. Lastly, these anisotropic diffusion processes can further enhance site preferences.« less

  6. Strain effects on oxygen vacancy energetics in KTaO 3

    DOE PAGES

    Xi, Jianqi; Xu, Haixuan; Zhang, Yanwen; ...

    2017-02-07

    Due to lattice mismatch between epitaxial films and substrates, in-plane strain fields are produced in the thin films, with accompanying structural distortions, and ion implantation can be used to controllably engineer the strain throughout the film. Because of the strain profile, local defect energetics are changed. In this study, the effects of in-plane strain fields on the formation and migration of oxygen vacancies in KTaO 3 are investigated using first-principles calculations. In particular, the doubly positive charged oxygen vacancy (V 2+O) is studied, which is considered to be the main charge state of the oxygen vacancy in KTaO 3. Wemore » find that the formation energies for oxygen vacancies are sensitive to in-plane strain and oxygen position. The local atomic configuration is identified, and strong relaxation of local defect structure is mainly responsible for the formation characteristics of these oxygen vacancies. Based on the computational results, formation-dependent site preferences for oxygen vacancies are expected to occur under epitaxial strain, which can result in orders of magnitude differences in equilibrium vacancy concentrations on different oxygen sites. In addition, all possible migration pathways, including intra- and inter-plane diffusions, are considered. In contrast to the strain-enhanced intra-plane diffusion, the diffusion in the direction normal to the strained plane is impeded under the epitaxial strain field. Lastly, these anisotropic diffusion processes can further enhance site preferences.« less

  7. Ultrafast atomic layer-by-layer oxygen vacancy-exchange diffusion in double-perovskite LnBaCo2O5.5+δ thin films.

    PubMed

    Bao, Shanyong; Ma, Chunrui; Chen, Garry; Xu, Xing; Enriquez, Erik; Chen, Chonglin; Zhang, Yamei; Bettis, Jerry L; Whangbo, Myung-Hwan; Dong, Chuang; Zhang, Qingyu

    2014-04-22

    Surface exchange and oxygen vacancy diffusion dynamics were studied in double-perovskites LnBaCo2O5.5+δ (LnBCO) single-crystalline thin films (Ln = Er, Pr; -0.5 < δ < 0.5) by carefully monitoring the resistance changes under a switching flow of oxidizing gas (O2) and reducing gas (H2) in the temperature range of 250 ~ 800 °C. A giant resistance change ΔR by three to four orders of magnitude in less than 0.1 s was found with a fast oscillation behavior in the resistance change rates in the ΔR vs. t plots, suggesting that the oxygen vacancy exchange diffusion with oxygen/hydrogen atoms in the LnBCO thin films is taking the layer by layer oxygen-vacancy-exchange mechanism. The first principles density functional theory calculations indicate that hydrogen atoms are present in LnBCO as bound to oxygen forming O-H bonds. This unprecedented oscillation phenomenon provides the first direct experimental evidence of the layer by layer oxygen vacancy exchange diffusion mechanism.

  8. Solution nuclear magnetic resonance spectroscopy on a nanostructured diamond chip.

    PubMed

    Kehayias, P; Jarmola, A; Mosavian, N; Fescenko, I; Benito, F M; Laraoui, A; Smits, J; Bougas, L; Budker, D; Neumann, A; Brueck, S R J; Acosta, V M

    2017-08-04

    Sensors using nitrogen-vacancy centers in diamond are a promising tool for small-volume nuclear magnetic resonance (NMR) spectroscopy, but the limited sensitivity remains a challenge. Here we show nearly two orders of magnitude improvement in concentration sensitivity over previous nitrogen-vacancy and picoliter NMR studies. We demonstrate NMR spectroscopy of picoliter-volume solutions using a nanostructured diamond chip with dense, high-aspect-ratio nanogratings, enhancing the surface area by 15 times. The nanograting sidewalls are doped with nitrogen-vacancies located a few nanometers from the diamond surface to detect the NMR spectrum of roughly 1 pl of fluid lying within adjacent nanograting grooves. We perform 1 H and 19 F nuclear magnetic resonance spectroscopy at room temperature in magnetic fields below 50 mT. Using a solution of CsF in glycerol, we determine that 4 ± 2 × 10 12 19 F spins in a 1 pl volume can be detected with a signal-to-noise ratio of 3 in 1 s of integration.Nitrogen vacancy (NV) centres in diamond can be used for NMR spectroscopy, but increased sensitivity is needed to avoid long measurement times. Kehayias et al. present a nanostructured diamond grating with a high density of NV centres, enabling NMR spectroscopy of picoliter-volume solutions.

  9. 78 FR 42945 - Health Information Technology Policy Committee Vacancy

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-07-18

    ... GOVERNMENT ACCOUNTABILITY OFFICE Health Information Technology Policy Committee Vacancy AGENCY: Government Accountability Office (GAO). ACTION: Notice on letters of nomination to fill vacancy. SUMMARY: The American Recovery and Reinvestment Act of 2009 (ARRA) established the Health Information Technology Policy...

  10. 7 CFR 1207.324 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 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...

  11. 7 CFR 1207.324 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 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...

  12. 7 CFR 1207.324 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 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...

  13. 7 CFR 1207.324 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 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...

  14. 7 CFR 1207.324 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 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...

  15. The stability of vacancy clusters and their effect on helium behaviors in 3C-SiC

    NASA Astrophysics Data System (ADS)

    Sun, Jingjing; Li, B. S.; You, Yu-Wei; Hou, Jie; Xu, Yichun; Liu, C. S.; Fang, Q. F.; Wang, Z. G.

    2018-05-01

    We have carried out systematical ab initio calculations to study the stability of vacancy clusters and their effect on helium behaviors in 3C-SiC. It is found that the formation energies of vacancy clusters containing only carbon vacancies are the lowest although the vacancies are not closest to each other, while the binding energies of vacancy clusters composed of both silicon and carbon vacancies in the closest neighbors to each other are the highest. Vacancy clusters can provide with free space for helium atoms to aggregate, while interstitial sites are not favorable for helium atoms to accumulate. The binding energies of vacancy clusters with helium atoms increase almost linearly with the ratio of helium to vacancy, n/m. The binding strength of vacancy cluster having the participation of the silicon vacancy with helium is relatively stronger than that without silicon vacancy. The vacancy clusters with more vacancies can trap helium atoms more tightly. With the presence of vacancy clusters in the material, the diffusivity of helium will be significantly reduced. Moreover, the three-dimension electron density is calculated to analyze the interplay of vacancy clusters with helium.

  16. Effect of surface oxygen vacancy sites on ethanol synthesis from acetic acid hydrogenation on a defective In2O3(110) surface.

    PubMed

    Lyu, Huisheng; Liu, Jiatao; Chen, Yifei; Li, Guiming; Jiang, Haoxi; Zhang, Minhua

    2018-03-07

    Developing a new type of low-cost and high-efficiency non-noble metal catalyst is beneficial for industrially massive synthesis of alcohols from carboxylic acids which can be obtained from renewable biomass. In this work, the effect of active oxygen vacancies on ethanol synthesis from acetic acid hydrogenation over defective In 2 O 3 (110) surfaces has been studied using periodic density functional theory (DFT) calculations. The relative stabilities of six surface oxygen vacancies from O v1 to O v6 on the In 2 O 3 (110) surface were compared. D1 and D4 surfaces with respective O v1 and O v4 oxygen vacancies were chosen to map out the reaction paths from acetic acid to ethanol. A reaction cycle mechanism between the perfect and defective states of the In 2 O 3 surface was found to catalyze the formation of ethanol from acetic acid hydrogenation. By H 2 reduction the oxygen vacancies on the In 2 O 3 surface play key roles in promoting CH 3 COO* hydrogenation and C-O bond breaking in acetic acid hydrogenation. The acetic acid, in turn, benefits the creation of oxygen vacancies, while the C-O bond breaking of acetic acid refills the oxygen vacancy and, thereby, sustains the catalytic cycle. The In 2 O 3 based catalysts were shown to be advantageous over traditional noble metal catalysts in this paper by theoretical analysis.

  17. Understanding cation ordering and oxygen vacancy site preference in Ba3CaNb2O9 from first-principles

    NASA Astrophysics Data System (ADS)

    Ding, Hepeng; Virkar, Anil; Liu, Feng

    2014-03-01

    We investigate the physical mechanism underlying the formation of the B-site cation ordering and the oxygen vacancy site selection in Ba3CaNb2O9 using density functional theory calculations. We found that either cation site exchange or oxygen vacancy formation induces negligible lattice strain. This implies that the ionic radius plays an insignificant role in governing these two processes. Furthermore, the electrostatic interactions are found dominant in the ordering of mixed valence species on one or more sites, the ionic bond strength is identified as the dominant force in governing both the 1:2 B-site cation ordering along the <111>direction and the oxygen vacancy site preference in Ba3CaNb2O9. Specifically, the cation ordering can be rationalized by the increased mixing bonding energy of the Ca-O-Nb bonds over the Ca-O-Ca and Nb-O-Nb bonds, i.e., 1/2(Ca-O-Ca + Nb-O-Nb) vacancy prefers a site to minimize the electrostatic energy and to break the weaker B-O-B bond. Funded by DOE EFRC Grant Number DE-SC0001061 as a flow through from the University of South Carolina.

  18. Analytical theory of the hydrophobic effect of solutes in water.

    PubMed

    Urbic, Tomaz; Dill, Ken A

    2017-09-01

    We develop an analytical statistical-mechanical model for hydrophobic solvation in water. In this three-dimensional Mercedes-Benz-like model, two neighboring waters have three possible interaction states: a radial van der Waals interaction, a tetrahedral orientation-dependent hydrogen-bonding interaction, or no interaction. Nonpolar solutes are modeled as van der Waals particles of different radii. The model is sufficiently simple that we can calculate the partition function and thermal and volumetric properties of solvation versus temperature, pressure, and solute radius. Predictions are in good agreement with results of Monte Carlo simulations. And their trends agree with experiments on hydrophobic solute insertion. The theory shows that first-shell waters are more highly structured than bulk waters, because of hydrogen bonding, and that that structure melts out faster with temperature than it does in bulk waters. Because the theory is analytical, it can explore a broad range of solvation properties and anomalies of water, at minimal computational expense.

  19. Analytical theory of the hydrophobic effect of solutes in water

    NASA Astrophysics Data System (ADS)

    Urbic, Tomaz; Dill, Ken A.

    2017-09-01

    We develop an analytical statistical-mechanical model for hydrophobic solvation in water. In this three-dimensional Mercedes-Benz-like model, two neighboring waters have three possible interaction states: a radial van der Waals interaction, a tetrahedral orientation-dependent hydrogen-bonding interaction, or no interaction. Nonpolar solutes are modeled as van der Waals particles of different radii. The model is sufficiently simple that we can calculate the partition function and thermal and volumetric properties of solvation versus temperature, pressure, and solute radius. Predictions are in good agreement with results of Monte Carlo simulations. And their trends agree with experiments on hydrophobic solute insertion. The theory shows that first-shell waters are more highly structured than bulk waters, because of hydrogen bonding, and that that structure melts out faster with temperature than it does in bulk waters. Because the theory is analytical, it can explore a broad range of solvation properties and anomalies of water, at minimal computational expense.

  20. Double-black-hole solutions of the Einstein-Maxwell-dilaton theory in five dimensions

    NASA Astrophysics Data System (ADS)

    Stelea, Cristian

    2018-01-01

    We describe a solution-generating technique that maps a static charged solution of the Einstein-Maxwell theory in four (or five) dimensions to a five-dimensional solution of the Einstein-Maxwell-Dilaton theory. As examples of this technique first we show how to construct the dilatonic version of the Reissner-Nordström solution in five dimensions and then we consider the more general case of the double black hole solutions and describe some of their properties. We found that in the general case the value of the conical singularities in between the black holes is affected by the dilaton's coupling constant to the gauge field and only in the particular case when all charges are proportional to the masses this dependence cancels out.

  1. De Sitter and scaling solutions in a higher-order modified teleparallel theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Paliathanasis, Andronikos, E-mail: anpaliat@phys.uoa.gr

    The existence and the stability conditions for some exact relativistic solutions of special interest are studied in a higher-order modified teleparallel gravitational theory. The theory with the use of a Lagrange multiplier is equivalent with that of General Relativity with a minimally coupled noncanonical field. The conditions for the existence of de Sitter solutions and ideal gas solutions in the case of vacuum are studied as also the stability criteria. Furthermore, in the presence of matter the behaviour of scaling solutions is given. Finally, we discuss the degrees of freedom of the field equations and we reduce the field equationsmore » in an algebraic equation, where in order to demonstrate our result we show how this noncanonical scalar field can reproduce the Hubble function of Λ-cosmology.« less

  2. Macroporous Inverse Opal-like MoxC with Incorporated Mo Vacancies for Significantly Enhanced Hydrogen Evolution.

    PubMed

    Li, Feng; Zhao, Xianglong; Mahmood, Javeed; Okyay, Mahmut Sait; Jung, Sun-Min; Ahmad, Ishfaq; Kim, Seok-Jin; Han, Gao-Feng; Park, Noejung; Baek, Jong-Beom

    2017-07-25

    The hydrogen evolution reaction (HER) is one of the most important pathways for producing pure and clean hydrogen. Although platinum (Pt) is the most efficient HER electrocatalyst, its practical application is significantly hindered by high-cost and scarcity. In this work, an Mo x C with incorporated Mo vacancies and macroporous inverse opal-like (IOL) structure (Mo x C-IOL) was synthesized and studied as a low-cost efficient HER electrocatalyst. The macroporous IOL structure was controllably fabricated using a facile-hard template strategy. As a result of the combined benefits of the Mo vacancies and structural advantages, including appropriate hydrogen binding energy, large exposed surface, robust IOL structure and fast mass/charge transport, the synthesized Mo x C-IOL exhibited significantly enhanced HER electrocatalytic performance with good stability, with performance comparable or superior to Pt wire in both acidic and alkaline solutions.

  3. Compensating vacancy defects in Sn- and Mg-doped In2O3

    NASA Astrophysics Data System (ADS)

    Korhonen, E.; Tuomisto, F.; Bierwagen, O.; Speck, J. S.; Galazka, Z.

    2014-12-01

    MBE-grown Sn- and Mg-doped epitaxial In2O3 thin-film samples with varying doping concentrations have been measured using positron Doppler spectroscopy and compared to a bulk crystal reference. Samples were subjected to oxygen or vacuum annealing and the effect on vacancy type defects was studied. Results indicate that after oxygen annealing the samples are dominated by cation vacancies, the concentration of which changes with the amount of doping. In highly Sn-doped In2O3 , however, these vacancies are not the main compensating acceptor. Vacuum annealing increases the size of vacancies in all samples, possibly by clustering them with oxygen vacancies.

  4. Probing vacancy-type free-volume defects in Li2B4O7 single crystal by positron annihilation lifetime spectroscopy

    NASA Astrophysics Data System (ADS)

    Shpotyuk, O.; Adamiv, V.; Teslyuk, I.; Ingram, A.; Demchenko, P.

    2018-01-01

    Vacancy-type free-volume defects in lithium tetraborate Li2B4O7 single crystal, grown by the Czochralski technique, are probed with positron annihilation spectroscopy in the lifetime measuring mode. The experimental positron lifetime spectrum is reconstructed within the three-component fitting, involving channels of positron and positronium Ps trapping, as well as within the two-component fitting with a positronium-compensating source input. Structural configurations of the most efficient positron traps are considered using the crystallographic specificity of lithium tetraborate with the main accent on cation-type vacancies. Possible channels of positron trapping are visualized using the electronic structure calculations with density functional theory at the basis of structural parameters proper to Li2B4O7. Spatially-extended positron-trapping complexes involving singly-ionized lithium vacancies, with character lifetime close to 0.32 ns, are responsible for positron trapping in the nominally undoped lithium tetraborate Li2B4O7 crystal.

  5. Tuning Interfacial Thermal Conductance of Graphene Embedded in Soft Materials by Vacancy Defects

    DOE PAGES

    Liu, Ying; Hu, Chongze; Huang, Jingsong; ...

    2015-06-23

    Nanocomposites based on graphene dispersed in matrices of soft materials are promising thermal management materials. Their effective thermal conductivity depends on both the thermal conductivity of graphene and the conductance of the thermal transport across graphene-matrix interfaces. Here we report on molecular dynamics simulations of the thermal transport across the interfaces between defected graphene and soft materials in two different modes: in the across mode, heat enters graphene from one side of its basal plane and leaves through the other side; in the non-across mode, heat enters or leaves a graphene simultaneously from both sides of its basal plane. Wemore » show that, as the density of vacancy defects in graphene increases from 0 to 8%, the conductance of the interfacial thermal transport in the across mode increases from 160.4 16 to 207.8 11 MW/m2K, while that in the non-across mode increases from 7.2 0.1 to 17.8 0.6 MW/m2K. The molecular mechanisms for these variations of thermal conductance are clarified by using the phonon density of states and structural characteristics of defected graphenes. On the basis of these results and effective medium theory, we show that it is possible to enhance the effective thermal conductivity of thermal nanocomposites by tuning the density of vacancy defects in graphene despite the fact that graphene s thermal conductivity always decreases as vacancy defects are introduced.« less

  6. Tunneling-thermally activated vacancy diffusion mechanism in quantum crystals

    NASA Astrophysics Data System (ADS)

    Natsik, V. D.; Smirnov, S. N.

    2017-10-01

    We consider a quasiparticle model of a vacancy in a quantum crystal, with metastable quantum states localized at the lattice sites in potential wells of the crystal field. It is assumed that the quantum dynamics of such vacancies can be described in the semi-classical approximation, where its spectrum consists of a broad band with several split-off levels. The diffusive movement of the vacancy in the crystal volume is reduced to a sequence of tunneling and thermally activated hops between the lattice cites. The temperature dependence of the vacancy diffusion coefficient shows a monotonic decrease during cooling with a sharp transition from an exponential dependence that is characteristic of a high-temperature thermally activated diffusion, to a non-thermal tunneling process in the region of extremely low temperatures. Similar trends have been recently observed in an experimental study of mass-transfer in the 4He and 3He crystals [V. A. Zhuchkov et al., Low Temp. Phys. 41, 169 (2015); Low Temp. Phys. 42, 1075 (2016)]. This mechanism of vacancy diffusion and its analysis complement the concept of a diffusional flow of a defection-quasiparticle quantum gas with a band energy spectrum proposed by Andreev and Lifshitz [JETP 29, 1107 (1969)] and Andreev [Sov. Phys. Usp. 19, 137 (1976)].

  7. Exact Solution of a Strongly Coupled Gauge Theory in 0 +1 Dimensions

    NASA Astrophysics Data System (ADS)

    Krishnan, Chethan; Kumar, K. V. Pavan

    2018-05-01

    Gauged tensor models are a class of strongly coupled quantum mechanical theories. We present the exact analytic solution of a specific example of such a theory: namely, the smallest colored tensor model due to Gurau and Witten that exhibits nonlinearities. We find explicit analytic expressions for the eigenvalues and eigenstates, and the former agree precisely with previous numerical results on (a subset of) eigenvalues of the ungauged theory. The physics of the spectrum, despite the smallness of N , exhibits rudimentary signatures of chaos. This Letter is a summary of our main results: the technical details will appear in companion paper [C. Krishnan and K. V. Pavan Kumar, Complete solution of a gauged tensor model, arXiv:1804.10103].

  8. Pressure relaxation and diffusion of vacancies in rapidly grown helium crystals

    NASA Astrophysics Data System (ADS)

    Birchenko, A. P.; Mikhin, N. P.; Rudavskii, E. Ya.; Smirnov, S. N.; Fysun, Ya. Yu.

    2018-04-01

    An experimental study of the features of pressure relaxation in rapidly grown crystals of a diluted solid solution 3He-4He, at temperatures above 1.3 K, was performed. A cylindrical cell with capacitive pressure sensors at the ends was used for measurements. It was found that, when the helium crystals were grown at cooling rates ≳4 mK/s, the difference in pressure ΔP registered by the sensors at 1.3 K reached 2.4 bars. The ΔP value decreased with subsequent stepwise increase in temperature, but reached zero only after thorough annealing at the premelting temperatures. The kinetics of pressure changes at the sample ends at different temperatures was recorded. The results obtained were interpreted within the framework of the structural relaxation model based on the monovacancy diffusion mechanism. The proposed model made it possible to explain the dependence of ΔP on the time and temperature recorded in the experiment, as well as to determine the activation energy of the structural relaxation process and the diffusion coefficient of vacancies. The details of the vacancy model are described in the Appendix.

  9. Nitrogen vacancy complexes in nitrogen irradiated metals

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Veen, A. van; Westerduin, K.T.; Schut, H.

    1996-12-31

    Gas desorption and positron annihilation techniques have been employed to study the evolution of nitrogen associated defects in nitrogen irradiated metals: Fe, Ni, Mo and W. Nitrogen in these metals has a rather high affinity to vacancy type defects. The results obtained for low irradiation dose show that substitutional nitrogen (NV; with V = vacancy) is formed. The nitrogen vacancy complex dissociates at temperatures ranging from 350 K for Ni to 900 K for Mo and 1,100 K for W. At high doses defects are formed which can be characterized as nitrogen saturated vacancy clusters. These defect, as observed bymore » helium probing, disappear during annealing for nickel at 800 K, and for Mo at 1,100 K. The direct observation of the desorbing nitrogen for nickel and molybdenum reveals a very fast desorption transient at the dissociation temperature of the clusters. This is the characteristic desorption transient of a small nitride cluster, e.g., by shrinkage with constant rate. For iron the nitrogen desorption is more complicated because of a general background that continuously rises with temperature. With the positron beam technique depth information was obtained for defects in iron and the defect character could be established with the help of the information provided on annihilation with conduction and core electrons of the defect trapped positrons.« less

  10. Effects of hydration and oxygen vacancy on CO2 adsorption and activation on beta-Ga2O3(100).

    PubMed

    Pan, Yun-xiang; Liu, Chang-jun; Mei, Donghai; Ge, Qingfeng

    2010-04-20

    The effects of hydration and oxygen vacancy on CO(2) adsorption on the beta-Ga(2)O(3)(100) surface have been studied using density functional theory slab calculations. Adsorbed CO(2) is activated on the dry perfect beta-Ga(2)O(3)(100) surface, resulting in a carbonate species. This adsorption is slightly endothermic, with an adsorption energy of 0.07 eV. Water is preferably adsorbed molecularly on the dry perfect beta-Ga(2)O(3)(100) surface with an adsorption energy of -0.56 eV, producing a hydrated perfect beta-Ga(2)O(3)(100) surface. Adsorption of CO(2) on the hydrated surface as a carbonate species is also endothermic, with an adsorption energy of 0.14 eV, indicating a slightly repulsive interaction when H(2)O and CO(2) are coadsorbed. The carbonate species on the hydrated perfect surface can be protonated by the coadsorbed H(2)O to a bicarbonate species, making the CO(2) adsorption exothermic, with an adsorption energy of -0.13 eV. The effect of defects on CO(2) adsorption and activation has been examined by creating an oxygen vacancy on the dry beta-Ga(2)O(3)(100) surface. The formation of an oxygen vacancy is endothermic, by 0.34 eV, with respect to a free O(2) molecule in the gas phase. Presence of the oxygen vacancy promoted the adsorption and activation of CO(2). In the most stable CO(2) adsorption configuration on the dry defective beta-Ga(2)O(3)(100) surface with an oxygen vacancy, one of the oxygen atoms of the adsorbed CO(2) occupies the oxygen vacancy site, and the CO(2) adsorption energy is -0.31 eV. Water favors dissociative adsorption at the oxygen vacancy site on the defective surface. This process is spontaneous, with a reaction energy of -0.62 eV. These results indicate that, when water and CO(2) are present in the adsorption system simultaneously, water will compete with CO(2) for the oxygen vacancy sites and impact CO(2) adsorption and conversion negatively.

  11. 7 CFR 924.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    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...

  12. Effect of vacancies on the mechanical properties of phosphorene nanotubes.

    PubMed

    Sorkin, V; Zhang, Y W

    2018-06-08

    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.

  13. Effect of vacancies on the mechanical properties of phosphorene nanotubes

    NASA Astrophysics Data System (ADS)

    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.

  14. 29 CFR 511.5 - Vacancies and dissolution of committees.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 29 Labor 3 2010-07-01 2010-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

  15. 29 CFR 511.5 - Vacancies and dissolution of committees.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 29 Labor 3 2011-07-01 2011-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

  16. 29 CFR 511.5 - Vacancies and dissolution of committees.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 29 Labor 3 2014-07-01 2014-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

  17. 29 CFR 511.5 - Vacancies and dissolution of committees.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 29 Labor 3 2012-07-01 2012-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

  18. 29 CFR 511.5 - Vacancies and dissolution of committees.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 29 Labor 3 2013-07-01 2013-07-01 false Vacancies and dissolution of committees. 511.5 Section 511.5 Labor Regulations Relating to Labor (Continued) WAGE AND HOUR DIVISION, DEPARTMENT OF LABOR REGULATIONS WAGE ORDER PROCEDURE FOR AMERICAN SAMOA § 511.5 Vacancies and dissolution of committees. The...

  19. 7 CFR 920.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    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...

  20. Evasion of No-Hair Theorems and Novel Black-Hole Solutions in Gauss-Bonnet Theories

    NASA Astrophysics Data System (ADS)

    Antoniou, G.; Bakopoulos, A.; Kanti, P.

    2018-03-01

    We consider a general Einstein-scalar-Gauss-Bonnet theory with a coupling function f (ϕ ) . We demonstrate that black-hole solutions appear as a generic feature of this theory since a regular horizon and an asymptotically flat solution may be easily constructed under mild assumptions for f (ϕ ). We show that the existing no-hair theorems are easily evaded, and a large number of regular black-hole solutions with scalar hair are then presented for a plethora of coupling functions f (ϕ ).

  1. Evasion of No-Hair Theorems and Novel Black-Hole Solutions in Gauss-Bonnet Theories.

    PubMed

    Antoniou, G; Bakopoulos, A; Kanti, P

    2018-03-30

    We consider a general Einstein-scalar-Gauss-Bonnet theory with a coupling function f(ϕ). We demonstrate that black-hole solutions appear as a generic feature of this theory since a regular horizon and an asymptotically flat solution may be easily constructed under mild assumptions for f(ϕ). We show that the existing no-hair theorems are easily evaded, and a large number of regular black-hole solutions with scalar hair are then presented for a plethora of coupling functions f(ϕ).

  2. A molecular Debye-Hückel theory and its applications to electrolyte solutions: The size asymmetric case

    DOE PAGES

    Xiao, Tiejun; Song, Xueyu

    2017-03-28

    We developed a molecular Debye-Hückel theory for electrolyte solutions with size asymmetry, where the dielectric response of an electrolyte solution is described by a linear combination of Debye-Hückel-like response modes. Furthermore, as the size asymmetry of an electrolyte solution leads to a charge imbalanced border zone around a solute, the dielectric response to the solute is characterized by two types of charge sources, namely, a bare solute charge and a charge distribution due to size asymmetry. These two kinds of charge sources are screened by the solvent differently, our theory presents a method to calculate the mean electric potential asmore » well as the electrostatic contributions to thermodynamic properties. Finally, the theory was successfully applied to binary as well as multi-component primitive models of electrolyte solutions.« less

  3. A class of exact classical solutions to string theory.

    PubMed

    Coley, A A

    2002-12-31

    We show that the recently obtained class of spacetimes for which all of the scalar curvature invariants vanish (which can be regarded as generalizations of pp-wave spacetimes) are exact solutions in string theory to all perturbative orders in the string tension scale. As a result the spectrum of the theory can be explicitly obtained, and these spacetimes are expected to provide some hints for the study of superstrings on more general backgrounds. Since these Lorentzian spacetimes suffer no quantum corrections to all loop orders they may also offer insights into quantum gravity.

  4. Surface-induced magnetism of the solids with impurities and vacancies

    NASA Astrophysics Data System (ADS)

    Morozovska, A. N.; Eliseev, E. A.; Glinchuk, M. D.; Blinc, R.

    2011-04-01

    Using the quantum-mechanical approach combined with the image charge method we calculated the lowest energy levels of the impurities and neutral vacancies with two electrons or holes located in the vicinity of flat surface of different solids. Unexpectedly we obtained that the magnetic triplet state is the ground state of the impurities and neutral vacancies in the vicinity of surface, while the nonmagnetic singlet is the ground state in the bulk, for e.g. He atom, Li+, Be++ ions, etc. The energy difference between the lowest triplet and singlet states strongly depends on the electron (hole) effective mass μ, dielectric permittivity of the solid ε2 and the distance from the surface z0. For z0=0 and defect charge ∣Z∣=2 the energy difference is more than several hundreds of Kelvins at μ=(0.5-1)me and ε2=2-10, more than several tens of Kelvins at μ=(0.1-0.2)me and ε2=5-10, and not more than several Kelvins at μ<0.1me and ε2>15 (me is the mass of a free electron). Pair interaction of the identical surface defects (two doubly charged impurities or vacancies with two electrons or holes) reveals the ferromagnetic spin state with the maximal exchange energy at the definite distance between the defects (∼5-25 nm). We estimated the critical concentration of surface defects and transition temperature of ferromagnetic long-range order appearance in the framework of percolation and mean field theories, and RKKY approach for semiconductors like ZnO. We obtained that the nonmagnetic singlet state is the lowest one for a molecule with two electrons formed by a pair of identical surface impurities (like surface hydrogen), while its next state with deep enough negative energy minimum is the magnetic triplet. The metastable magnetic triplet state appeared for such molecule at the surface indicates the possibility of metastable ortho-states of the hydrogen-like molecules, while they are absent in the bulk of material. The two series of spectral lines are expected due to

  5. Lattice Strain Due to an Atomic Vacancy

    PubMed Central

    Li, Shidong; Sellers, Michael S.; Basaran, Cemal; Schultz, Andrew J.; Kofke, David A.

    2009-01-01

    Volumetric strain can be divided into two parts: strain due to bond distance change and strain due to vacancy sources and sinks. In this paper, efforts are focused on studying the atomic lattice strain due to a vacancy in an FCC metal lattice with molecular dynamics simulation (MDS). The result has been compared with that from a continuum mechanics method. It is shown that using a continuum mechanics approach yields constitutive results similar to the ones obtained based purely on molecular dynamics considerations. PMID:19582230

  6. Crystal structure refinement of ReSi1.75 with an ordered arrangement of silicon vacancies

    NASA Astrophysics Data System (ADS)

    Harada, Shunta; Hoshikawa, Hiroaki; Kuwabara, Kosuke; Tanaka, Katsushi; Okunishi, Eiji; Inui, Haruyuki

    2011-08-01

    The crystal structure and microstructure of ReSi1.75 were investigated by synchrotron X-ray diffraction combined with scanning transmission electron microscopy. ReSi1.75 contains an ordered arrangement of vacancies in Si sites in the underlying tetragonal C11b lattice of the MoSi2-type and the crystal structure is monoclinic with the space group Cm. Atomic positions of Si atoms near vacancies are considerably displaced from the corresponding positions in the parent C11b structure, and they exhibit anomalously large local thermal vibration accompanied by large values of atomic displacement parameter. There are four differently-oriented domains with two of them being related to each other by the 90° rotation about the c-axis of the underlying C11b lattice and the other two being their respective twins. The habit planes for domain boundaries observed experimentally are consistent with those predicted with ferroelastic theory.

  7. Enhancing Thermoelectric Performance of PbSe by Se Vacancies

    NASA Astrophysics Data System (ADS)

    Liu, Yefeng; You, Li; Wang, Chenyang; Zhang, Jiye; Yang, Jiong; Guo, Kai; Luo, Jun; Zhang, Wenqing

    2018-02-01

    Self-doped n-type PbSe1-δ thermoelectric compounds have been successfully synthesized by the melting and annealing method. The Se vacancies are created by intentionally produced deficiency of Se elements during the sample preparation. Such intrinsic doping can raise the electron concentration to a value as high as 1.2 × 1019 cm-3, leading to greatly improved electrical conductivity and power factor in the n-type PbSe1-δ . Furthermore, the presence of Se vacancies effectively enhances the phonon scattering, resulting in reduced lattice thermal conductivity. Thus, the thermoelectric performance of n-type PbSe1-δ is significantly improved by the formation of intrinsic Se vacancies. The achieved ZT value for the Se-vacancy-rich sample varies from ˜ 0.4 at 330 K to ˜ 1.0 at 675 K, which is comparable to those of the reported n-type PbSe materials with extrinsic doping. In addition, the average ZT of our n-type PbSe system reaches 0.77, which approaches the value of p-type PbTe.

  8. Quantum corrections to conductivity in graphene with vacancies

    NASA Astrophysics Data System (ADS)

    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.

  9. Feasibility Study of Problems in the Collection of Data on Job Vacancies.

    ERIC Educational Resources Information Center

    Illinois State Dept. of Labor, Chicago. Bureau of Employment Security.

    Sixty-two firms within 20 industries were surveyed to determine (1) a definition for the term "job vacancy," (2) the extent of job vacancy records of employers, (3) the possibility of data collection on job vacancies, and (4) the problems expected to be encountered in such a collection. After stratification of an industry by the relative size of…

  10. Direct observation of oxygen-vacancy-enhanced polarization in a SrTiO 3-buffered ferroelectric BaTiO 3 film on GaAs

    DOE PAGES

    Qiao, Q.; Zhang, Y.; Contreras-Guerrero, Rocio; ...

    2015-11-16

    The integration of functional oxide thin-films on compound semiconductors can lead to a class of reconfigurable spin-based optoelectronic devices if defect-free, fully reversible active layers are stabilized. However, previous first-principles calculations predicted that SrTiO 3 thin filmsgrown on Si exhibit pinned ferroelectric behavior that is not switchable, due to the presence of interfacial vacancies. Meanwhile, piezoresponse force microscopy measurements have demonstrated ferroelectricity in BaTiO 3 grown on semiconductor substrates. The presence of interfacial oxygen vacancies in such complex-oxide/semiconductor systems remains unexplored, and their effect on ferroelectricity is controversial. We also use a combination of aberration-corrected scanning transmission electron microscopy andmore » first-principles density functional theory modeling to examine the role of interfacial oxygen vacancies on the ferroelectricpolarization of a BaTiO 3 thin filmgrown on GaAs. Moreover, we demonstrate that interfacial oxygen vacancies enhance the polar discontinuity (and thus the single domain, out-of-plane polarization pinning in BaTiO 3), and propose that the presence of surface charge screening allows the formation of switchable domains.« less

  11. 7 CFR 920.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 920.26 Section 920.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE KIWIFRUIT GROWN IN CALIFORNIA...

  12. 7 CFR 920.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 920.26 Section 920.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE KIWIFRUIT GROWN IN CALIFORNIA...

  13. 7 CFR 920.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 920.26 Section 920.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE KIWIFRUIT GROWN IN CALIFORNIA...

  14. 7 CFR 920.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 920.26 Section 920.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE KIWIFRUIT GROWN IN CALIFORNIA...

  15. 7 CFR 1260.146 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    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...

  16. Oxygen vacancies dependent phase transition of Y2O3 films

    NASA Astrophysics Data System (ADS)

    Yu, Pengfei; Zhang, Kan; Huang, Hao; Wen, Mao; Li, Quan; Zhang, Wei; Hu, Chaoquan; Zheng, Weitao

    2017-07-01

    Y2O3 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 (Y2O3) 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. Y2O3 thin films with different oxygen vacancy concentrations have been achieved by reactive sputtering through varying substrate temperature (Ts), in which oxygen vacancies increase monotonously with increasing Ts. For as-deposited Y2O3 films, oxygen vacancies present at high Ts can promote the nucleation of monoclinic phase, meanwhile, high Ts can induce the instability of monoclinic phase. Thus their competition results in forming mixed phases of cubic and monoclinic at high Ts. 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 maintenance of high hardness.

  17. Influence of oxygen vacancy on the electronic structure of CaCu3Ti4O12 and its deep-level vacancy trap states by first-principle calculation

    NASA Astrophysics Data System (ADS)

    Xiao, H. B.; Yang, C. P.; Huang, C.; Xu, L. F.; Shi, D. W.; Marchenkov, V. V.; Medvedeva, I. V.; Bärner, K.

    2012-03-01

    The electronic structure, formation energy, and transition energy levels of intrinsic defects have been studied using the density-functional method within the generalized gradient approximation for neutral and charged oxygen vacancy in CaCu3Ti4O12 (CCTO). It is found that oxygen vacancies with different charge states can be formed in CCTO under both oxygen-rich and poor conditions for nonequilibrium and higher-energy sintering processes; especially, a lower formation energy is obtained for poor oxygen environment. The charge transition level (0/1+) of the oxygen vacancy in CCTO is located at 0.53 eV below the conduction-band edge. The (1+/2+) transition occurs at 1.06 eV below the conduction-band edge. Oxygen vacancies of Vo1+ and Vo2+ are positive stable charge states in most gap regions and can act as a moderately deep donor for Vo1+ and a borderline deep for Vo2+, respectively. The polarization and dielectric constant are considerably enhanced by oxygen vacancy dipoles, due to the off-center Ti and Cu ions in CCTO.

  18. Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe

    NASA Astrophysics Data System (ADS)

    Nakashima, Kenichi; Stoller, Roger E.; Xu, Haixuan

    2015-08-01

    The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in irradiated materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1.0a0 to 3.3a0 have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomic level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a0 by taking the average of the recombination distances from 80 simulation cases. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster.

  19. 7 CFR 915.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 915.26 Section 915.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE AVOCADOS GROWN IN SOUTH FLORIDA Order...

  20. 7 CFR 989.34 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 989.34 Section 989.34 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE RAISINS PRODUCED FROM GRAPES GROWN IN...

  1. 7 CFR 989.34 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 989.34 Section 989.34 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE RAISINS PRODUCED FROM GRAPES GROWN IN...

  2. 7 CFR 989.34 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 989.34 Section 989.34 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE RAISINS PRODUCED FROM GRAPES GROWN IN...

  3. 7 CFR 989.34 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 989.34 Section 989.34 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE RAISINS PRODUCED FROM GRAPES GROWN IN...

  4. 7 CFR 993.32 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 993.32 Section 993.32 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE DRIED PRUNES PRODUCED IN CALIFORNIA...

  5. 7 CFR 993.32 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 993.32 Section 993.32 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE DRIED PRUNES PRODUCED IN CALIFORNIA...

  6. 7 CFR 993.32 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 993.32 Section 993.32 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE DRIED PRUNES PRODUCED IN CALIFORNIA...

  7. 7 CFR 993.32 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 993.32 Section 993.32 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE DRIED PRUNES PRODUCED IN CALIFORNIA...

  8. 7 CFR 993.32 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 993.32 Section 993.32 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE DRIED PRUNES PRODUCED IN CALIFORNIA...

  9. 7 CFR 1206.33 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 10 2010-01-01 2010-01-01 false Vacancies. 1206.33 Section 1206.33 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS... INFORMATION Mango Promotion, Research, and Information Order Definitions National Mango Promotion Board § 1206...

  10. 7 CFR 966.30 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 966.30 Section 966.30 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE TOMATOES GROWN IN FLORIDA Order...

  11. 7 CFR 929.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 929.26 Section 929.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE CRANBERRIES GROWN IN STATES OF...

  12. 7 CFR 929.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 929.26 Section 929.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE CRANBERRIES GROWN IN STATES OF...

  13. 7 CFR 929.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 929.26 Section 929.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE CRANBERRIES GROWN IN STATES OF...

  14. 7 CFR 929.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 929.26 Section 929.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE CRANBERRIES GROWN IN STATES OF...

  15. 7 CFR 955.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 955.26 Section 955.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE VIDALIA ONIONS GROWN IN GEORGIA...

  16. 7 CFR 955.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 955.26 Section 955.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE VIDALIA ONIONS GROWN IN GEORGIA...

  17. 7 CFR 955.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 955.26 Section 955.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE VIDALIA ONIONS GROWN IN GEORGIA...

  18. 7 CFR 955.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 955.26 Section 955.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE VIDALIA ONIONS GROWN IN GEORGIA...

  19. 7 CFR 955.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 955.26 Section 955.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE VIDALIA ONIONS GROWN IN GEORGIA...

  20. 7 CFR 915.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 915.26 Section 915.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE AVOCADOS GROWN IN SOUTH FLORIDA Order...

  1. 7 CFR 915.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 915.26 Section 915.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE AVOCADOS GROWN IN SOUTH FLORIDA Order...

  2. Theory of space-charge polarization for determining ionic constants of electrolytic solutions

    NASA Astrophysics Data System (ADS)

    Sawada, Atsushi

    2007-06-01

    A theoretical expression of the complex dielectric constant attributed to space-charge polarization has been derived under an electric field calculated using Poisson's equation considering the effects of bound charges on ions. The frequency dependence of the complex dielectric constant of chlorobenzene solutions doped with tetrabutylammonium tetraphenylborate (TBATPB) has been analyzed using the theoretical expression, and the impact of the bound charges on the complex dielectric constant has been clarified quantitatively in comparison with a theory that does not consider the effect of the bound charges. The Stokes radius of TBA +(=TPB-) determined by the present theory shows a good agreement with that determined by conductometry in the past; hence, the present theory should be applicable to the direct determination of the mobility of ion species in an electrolytic solution without the need to measure ionic limiting equivalent conductance and transport number.

  3. Detecting neighborhood vacancy level in Detroit city using remote sensing

    NASA Astrophysics Data System (ADS)

    Li, X.; Wang, R.; Yang, A.; Vojnovic, I.

    2015-12-01

    With the decline of manufacturing industries, many Rust Belt cities, which enjoyed prosperity in the past, are now suffering from financial stress, population decrease and urban poverty. As a consequence, urban neighborhoods deteriorate. Houses are abandoned and left to decay. Neighborhood vacancy brings on many problems. Governments and agencies try to survey the vacancy level by going through neighborhoods and record the condition of each structure, or by buying information of active mailing addresses to get approximate neighborhood vacancy rate. But these methods are expensive and time consuming. Remote sensing provides a quick and comparatively cost-efficient way to access spatial information on social and demographical attributes of urban area. In our study, we use remote sensing to detect a major aspect of neighborhood deterioration, the vacancy levels of neighborhoods in Detroit city. We compared different neighborhoods using Landsat 8 images in 2013. We calculated NDVI that indicates the greenness of neighborhoods with the image in July 2013. Then we used thermal infrared information from image in February to detect human activities. In winter, abandoned houses will not consume so much energy and therefore neighborhoods with more abandoned houses will have smaller urban heat island effect. Controlling for the differences in terms of the greenness obtained from summer time image, we used thermal infrared from winter image to determine the temperatures of urban surface. We find that hotter areas are better maintained and have lower house vacancy rates. We also compared the changes over time for neighborhoods using Landsat 7 images from 2003 to 2013. The results show that deteriorated neighborhoods have increased NDVI in summer and get colder in winter due to abandonment of houses. Our results show the potential application of remote sensing as an easily accessed and efficient way to obtain data about social conditions in cities. We used the neighborhood

  4. 45 CFR 1176.7 - Publicizing vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... HUMANITIES NATIONAL ENDOWMENT FOR THE HUMANITIES PART-TIME CAREER EMPLOYMENT § 1176.7 Publicizing vacancies. When applicants from outside the Federal service are desired, part-time vacanies may be publicized...

  5. Tuning Surface Electronic Configuration of NiFe LDHs Nanosheets by Introducing Cation Vacancies (Fe or Ni) as Highly Efficient Electrocatalysts for Oxygen Evolution Reaction.

    PubMed

    Wang, Yanyong; Qiao, Man; Li, Yafei; Wang, Shuangyin

    2018-04-01

    Intrinsically inferior electrocatalytic activity of NiFe layered double hydroxides (LDHs) nanosheets is considered as a limiting factor to inhibit the electrocatalytic properties for oxygen evolution reaction (OER). Proper defect engineering to tune the surface electronic configuration of electrocatalysts may significantly improve the intrinsic activity. In this work, the selective formation of cation vacancies in NiFe LDHs nanosheets is successfully realized. The as-synthesized NiFe LDHs-V Fe and NiFe LDHs-V Ni electrocatalysts show excellent activity for OER, mainly attributed to the introduction of rich iron or nickel vacancies in NiFe LDHs nanosheets, which efficiently tune the surface electronic structure increasing the adsorbing capacity of OER intermediates. Density functional theory (DFT) computational results also further indicate that the OER catalytic performance of NiFe LDHs can be pronouncedly improved by introducing Fe or Ni vacancies. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  6. Zn vacancy-donor impurity complexes in ZnO

    NASA Astrophysics Data System (ADS)

    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.

  7. Vacancy-driven magnetocaloric effect in Prussian blue analogues

    NASA Astrophysics Data System (ADS)

    Evangelisti, Marco; Manuel, Espérança; Affronte, Marco; Okubo, Masashi; Train, Cyrille; Verdaguer, Michel

    2007-09-01

    We experimentally show that the magnetocaloric properties of molecule-based Prussian blue analogues can be adjusted by controlling during the synthesis the amount of intrinsic vacancies. For CsxNi4II[CrIII(CN)6], we find indeed that the ferromagnetic phase transition induces significantly large magnetic entropy changes, whose maxima shift from ˜68 to ˜95 K by varying the number of [CrIII(CN)6] vacancies, offering a unique tunability of the magnetocaloric effect in this complex.

  8. Atomic diffusion in strain fields near solutes

    NASA Astrophysics Data System (ADS)

    Shropshire, Steven L.; Collins, Gary S.

    1993-03-01

    Annihilation reactions between mobile self-interstitial defects and complexes of vacancies with111In probe solutes in Au were studied. Measurements were made using the technique of perturbed angular correlations of gamma rays (PAC). Au samples were doped with complexes and plastically deformed at a low temperature to generate fluxes of self-interstitials. Changes in the concentrations of monovacancy (1V) to tetravacancy (4V) complexes induced by annihilation reactions were measured. These are now analysed using a system of coupled first-order equations in order to obtain interstitial annihilation cross sections of the complexes and the fractional amounts of different interstitial clusters in the flux. Relative cross sections obtained for Au are 1.0(1), 3.3(3), 1.2(2) and 7.5(2.5), respectively, for 1V to 4V complexes. The large increase in the cross sections with vacancy number is attributed to a progressive relaxation of the dilatational strain surrounding the oversized In solute as more vacancies are trapped. Also obtained from the analysis are values 0.34(5), 0.66(7), 0.0(1) and 0.0(2), respectively, for the fractions of mobile 1I to 4I clusters in deformed Au, indicating that di-interstitials are produced more readily than mono-interstitials during plastic deformation.

  9. 7 CFR 925.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 925.26 Section 925.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA OF...

  10. 7 CFR 925.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 925.26 Section 925.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA OF...

  11. 7 CFR 925.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 925.26 Section 925.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA OF...

  12. 7 CFR 925.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 925.26 Section 925.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA OF...

  13. 7 CFR 925.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 925.26 Section 925.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE GRAPES GROWN IN A DESIGNATED AREA OF...

  14. 7 CFR 956.26 - Vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 7 Agriculture 8 2010-01-01 2010-01-01 false Vacancies. 956.26 Section 956.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE SWEET ONIONS GROWN IN THE WALLA WALLA...

  15. 7 CFR 956.26 - Vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 7 Agriculture 8 2011-01-01 2011-01-01 false Vacancies. 956.26 Section 956.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE SWEET ONIONS GROWN IN THE WALLA WALLA...

  16. 7 CFR 956.26 - Vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 7 Agriculture 8 2012-01-01 2012-01-01 false Vacancies. 956.26 Section 956.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (Marketing Agreements and Orders; Fruits, Vegetables, Nuts), DEPARTMENT OF AGRICULTURE SWEET ONIONS GROWN IN THE WALLA WALLA...

  17. 7 CFR 956.26 - Vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 7 Agriculture 8 2014-01-01 2014-01-01 false Vacancies. 956.26 Section 956.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE SWEET ONIONS GROWN IN THE WALLA WALLA...

  18. 7 CFR 956.26 - Vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 7 Agriculture 8 2013-01-01 2013-01-01 false Vacancies. 956.26 Section 956.26 Agriculture Regulations of the Department of Agriculture (Continued) AGRICULTURAL MARKETING SERVICE (MARKETING AGREEMENTS AND ORDERS; FRUITS, VEGETABLES, NUTS), DEPARTMENT OF AGRICULTURE SWEET ONIONS GROWN IN THE WALLA WALLA...

  19. Exploring Lovelock theory moduli space for Schrödinger solutions

    NASA Astrophysics Data System (ADS)

    Jatkar, Dileep P.; Kundu, Nilay

    2016-09-01

    We look for Schrödinger solutions in Lovelock gravity in D > 4. We span the entire parameter space and determine parametric relations under which the Schrödinger solution exists. We find that in arbitrary dimensions pure Lovelock theories have Schrödinger solutions of arbitrary radius, on a co-dimension one locus in the Lovelock parameter space. This co-dimension one locus contains the subspace over which the Lovelock gravity can be written in the Chern-Simons form. Schrödinger solutions do not exist outside this locus and on this locus they exist for arbitrary dynamical exponent z. This freedom in z is due to the degeneracy in the configuration space. We show that this degeneracy survives certain deformation away from the Lovelock moduli space.

  20. Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kim, Honggyu; Meng, Yifei; Kwon, Ji-Hwan

    Determining vacancy in complex crystals or nanostructures represents an outstanding crystallographic problem that has a large impact on technology, especially for semiconductors, where vacancies introduce defect levels and modify the electronic structure. However, vacancy is hard to locate and its structure is difficult to probe experimentally. Reported here are atomic vacancies in the InAs/GaSb strained-layer superlattice (SLS) determined by atomic-resolution strain mapping at picometre precision. It is shown that cation and anion vacancies in the InAs/GaSb SLS give rise to local lattice relaxations, especially the nearest atoms, which can be detected using a statistical method and confirmed by simulation. Themore » ability to map vacancy defect-induced strain and identify its location represents significant progress in the study of vacancy defects in compound semiconductors.« less

  1. Determination of atomic vacancies in InAs/GaSb strained-layer superlattices by atomic strain

    DOE PAGES

    Kim, Honggyu; Meng, Yifei; Kwon, Ji-Hwan; ...

    2018-01-01

    Determining vacancy in complex crystals or nanostructures represents an outstanding crystallographic problem that has a large impact on technology, especially for semiconductors, where vacancies introduce defect levels and modify the electronic structure. However, vacancy is hard to locate and its structure is difficult to probe experimentally. Reported here are atomic vacancies in the InAs/GaSb strained-layer superlattice (SLS) determined by atomic-resolution strain mapping at picometre precision. It is shown that cation and anion vacancies in the InAs/GaSb SLS give rise to local lattice relaxations, especially the nearest atoms, which can be detected using a statistical method and confirmed by simulation. Themore » ability to map vacancy defect-induced strain and identify its location represents significant progress in the study of vacancy defects in compound semiconductors.« less

  2. Joint density-functional theory and its application to systems in solution

    NASA Astrophysics Data System (ADS)

    Petrosyan, Sahak A.

    The physics of solvation, the interaction of water with solutes, plays a central role in chemistry and biochemistry, and it is essential for the very existence of life. Despite the central importance of water and the advent of the quantum theory early in the twentieth century, the link between the fundamental laws of physics and the observable properties of water remain poorly understood to this day. The central goal of this thesis is to develop a new formalism and framework to make the study of systems (solutes or surfaces) in contact with liquid water as practical and accurate as standard electronic structure calculations without the need for explicit averaging over large ensembles of configurations of water molecules. The thesis introduces a new form of density functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of a solute with a classical density-functional theory for the liquid into a single variational principle for the free energy of the combined system. Using the new form of density-functional theory for the ab initio description of electronic systems in contact with a molecular liquid environment, the thesis then presents the first detailed study of the impact of a solvent on the surface chemistry of Cr2O3, the passivating layer of stainless steel alloys. In comparison to a vacuum, we predict that the presence of water has little impact on the adsorption of chloride ions to the oxygen-terminated surface but has a dramatic effect on the binding of hydrogen to that surface. A key ingredient of a successful joint density functional theory is a good approximate functional for describing the solvent. We explore how the simplest examples of the best known class of approximate forms for the classical density functional fail when applied directly to water. The thesis then presents a computationally efficient density

  3. Structural studies of TiC{sub 1−x}O{sub x} solid solution by Rietveld refinement and first-principles calculations

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Jiang, Bo, E-mail: youqin5912@yahoo.com.cn; Hou, Na; Huang, Shanyan

    2013-08-15

    The lattice parameters, structural stability and electronic structure of titanium oxycarbides (TiC{sub 1−x}O{sub x}, 0≤x≤1) solid solution were investigated by Rietveld refinement and first-principles calculations. Series of TiC{sub 1−x}O{sub x} were precisely synthesized by sintering process under the vacuum. Rietveld refinement results of XRD patterns show the properties of continuous solid solution in TiC{sub 1−x}O{sub x} over the whole composition range. The lattice parameters vary from 0.4324 nm to 0.4194 nm decreasing with increasing oxygen concentration. Results of first-principles calculations reveal that the disorder C/O structure is stable than the order C/O structure. Further investigations of the vacancy in Ti{submore » 1−Va}(C{sub 1−x}O{sub x}){sub 1−Va} solid solution present that the structure of vacancy segregated in TiO-part is more stable than the disorder C/O structure, which can be ascribed to the Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy via the analysis of the electron density difference plots and PDOS. - Graphical abstract: XRD of series of titanium oxycarbides (TiC{sub 1−x}O{sub x}, 0≤x≤1) solid solution prepared by adjusting the proportion of TiO in the starting material. Highlights: • Titanium oxycarbides were obtained by sintering TiO and TiC under carefully controlled conditions. • Rietveld refinement results show continuous solid solution with FCC structure in TiC{sub 1−x}O{sub x}. • The disorder C/O structure is stable than the order C/O structure. • Introduction of vacancy segregated in TiO-part is more stable than disorder C/O structure. • Ti–Ti bond across O-vacancy and the charge redistributed around Ti-vacancy enhance structural stability.« less

  4. Annihilating vacancies via dynamic reflection and emission of interstitials in nano-crystal tungsten

    NASA Astrophysics Data System (ADS)

    Li, Xiangyan; Duan, Guohua; Xu, Yichun; Zhang, Yange; Liu, Wei; Liu, C. S.; Liang, Yunfeng; Chen, Jun-Ling; Luo, G.-N.

    2017-11-01

    Radiation damage not only seriously degrades the mechanical properties of tungsten (W) but also enhances hydrogen retention in the material. Introducing a large amount of defect sinks, e.g. grain boundaries (GBs) is an effective method for improving radiation-resistance of W. However, the mechanism by which the vacancies are dynamically annihilated at long timescale in nano-crystal W is still not clear. The dynamic picture for eliminating vacancies with single interstitials and small interstitial-clusters has been investigated by combining molecular dynamics, molecular statics and object Kinetic Monte Carlo methods. On one hand, the annihilation of bulk vacancies was enhanced due to the reflection of an interstitial-cluster of parallel ≤ft< 1 1 1 \\right> crowdions by the GB. The interstitial-cluster was observed to be reflected back into the grain interior when approaching a locally dense GB region. Near this region, the energy landscape for the interstitial was featured by a shoulder, different to the decreasing energy landscape of the interstitial near a locally loose region as indicative of the sink role of the GB. The bulk vacancy on the reflection path was annihilated. On the other hand, the dynamic interstitial emission efficiently anneals bulk vacancies. The single interstitial trapped at the GB firstly moved along the GB quickly and clustered to be the di-interstitial therein, reducing its mobility to a value comparable to that that for bulk vacancy diffusion. Then, the bulk vacancy was recombined via the coupled motion of the di-interstitial along the GB, the diffusion of the vacancy towards the GB and the accompanying interstitial emission. These results suggest that GBs play an efficient role in improving radiation-tolerance of nano-crystal W via reflecting highly-mobile interstitials and interstitial-clusters into the bulk and annihilating bulk vacancies, and via complex coupling of in-boundary interstitial diffusion, clustering of the interstitial

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

    NASA Astrophysics Data System (ADS)

    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.

  6. Theory of DNA electrophoresis in physical gels and entangled polymer solutions

    NASA Astrophysics Data System (ADS)

    Duke, Thomas; Viovy, Jean Louis

    1994-03-01

    A scaling theory is presented for the electrophoretic mobility of DNA in sieving media that form dynamically evolving meshworks, such as physical gels and solutions of entangled polymers. In such media, the topological constraints on the DNA's motion are perpetually changing as cross links break and rejoin or as the polymers diffuse. It is shown that if the rate of constraint release falls within a certain range (which depends on the field strength), fractionation can be extended to higher molecular weights than would be feasible using a permanent gel of equivalent pore size. This improvement is a consequence of the disruptive effect that constraint release has on the mechanism of molecular orientation. Numerical simulations support the predictions of the theory. The possibility of realizing such a system in practice, with the aim of improving on current electrophoresis methods, is commented upon. It is suggested that semidilute polymer solutions may be a versatile medium for the rapid separation of long single-stranded DNA molecules, and the particular quality of solution required is identified.

  7. Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order.

    PubMed

    Young, Joshua; Moon, Eun Ju; Mukherjee, Debangshu; Stone, Greg; Gopalan, Venkatraman; Alem, Nasim; May, Steven J; Rondinelli, James M

    2017-02-22

    One synthetic modality for materials discovery proceeds by forming mixtures of two or more compounds. In transition metal oxides (TMOs), chemical substitution often obeys Vegard's principle, and the resulting structure and properties of the derived phase follow from its components. A change in the assembly of the components into a digital nanostructure, however, can stabilize new polymorphs and properties not observed in the constituents. Here we formulate and demonstrate a crystal-chemistry design approach for realizing digital TMOs without inversion symmetry by combining two centrosymmetric compounds, utilizing periodic anion-vacancy order to generate multiple polyhedra that together with cation order produce a polar structure. We next apply this strategy to two brownmillerite-structured TMOs known to display centrosymmetric crystal structures in their bulk, Ca 2 Fe 2 O 5 and Sr 2 Fe 2 O 5 . We then realize epitaxial (SrFeO 2.5 ) 1 /(CaFeO 2.5 ) 1 thin film superlattices possessing both anion-vacancy order and Sr and Ca chemical order at the subnanometer scale, confirmed through synchrotron-based diffraction and aberration corrected electron microscopy. Through a detailed symmetry analysis and density functional theory calculations, we show that A-site cation ordering lifts inversion symmetry in the superlattice and produces a polar compound. Our results demonstrate how control of anion and cation order at the nanoscale can be utilized to produce acentric structures markedly different than their constituents and open a path toward novel structure-based property design.

  8. Orientation independence of single-vacancy and single-ion permeability ratios.

    PubMed Central

    McGill, P; Schumaker, M F

    1995-01-01

    Single-vacancy models have been proposed as open channel permeation mechanisms for K+ channels. Single-ion models have been used to describe permeation through Na+ channels. This paper demonstrates that these models have a distinctive symmetry property. Their permeability ratios, measured under biionic conditions, are independent of channel orientation when the reversal potential is zero. This symmetry is a property of general m-site single-vacancy channels, m-site shaking-stack channels, as well as m-site single-ion channels. An experimental finding that the permeability ratios of a channel did not have this symmetry would provide evidence that a single-vacancy or single-ion model is an incorrect or incomplete description of permeation. Images FIGURE 1 PMID:7669913

  9. Theory of Semiconducting Superlattices and Microstructures

    DTIC Science & Technology

    1992-03-01

    theory elucidated the various factors affecting deep levels, sets forth the conditions for obtaining shallow-deep transitions, and predicts that Si (a...theory elucidates the various factors affecting deep levels, sets forth the conditions for obtaining shallow-deep transitions, and predicts that Si (a...ondenotes the anion vacancy, which can be thought any quantitative theoretical factor are theof as originating from Column-O of the Period strengths of

  10. Vacancy clustering and its dissociation process in electroless deposited copper films studied by monoenergetic positron beams

    NASA Astrophysics Data System (ADS)

    Uedono, A.; Yamashita, Y.; Tsutsui, T.; Dordi, Y.; Li, S.; Oshima, N.; Suzuki, R.

    2012-05-01

    Positron annihilation was used to probe vacancy-type defects in electroless deposited copper films. For as-deposited films, two different types of vacancy-type defects were found to coexist; these were identified as vacancy aggregates (V3-V4) and larger vacancy clusters (˜V10). After annealing at about 200 °C, the defects started to diffuse toward the surface and aggregate. The same tendency has been observed for sulfur only, suggesting the formation of complexes between sulfur and vacancies. The defect concentration near the Cu/barrier-metal interface was high even after annealing above 600 °C, and this was attributed to an accumulation of vacancy-impurity complexes. The observed defect reactions were attributed to suppression of the vacancy diffusion to sinks through the formation of impurity-vacancy complexes. It was shown that electroless plating has a high potential to suppress the formation of voids/hillocks caused by defect migration.

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

    PubMed

    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.

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

    NASA Astrophysics Data System (ADS)

    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.

  13. Oxygen vacancy ordering in transition-metal-oxide LaCoO3 films

    NASA Astrophysics Data System (ADS)

    Biskup, Neven; Salafranca, Juan; Mehta, Virat; Suzuki, Yuri; Pennycook, Stephen; Pantelides, Sokrates; Varela, Maria

    2013-03-01

    Oxygen vacancies in complex oxides affect the structure and the electronic and magnetic properties. Here we use atomically-resolved Z-contrast imaging, electron-energy-loss spectroscopy and densityfunctional calculations to demonstrate that ordered oxygen vacancies may act as the controlling degree of freedom for the structural, electronic, and magnetic properties of LaCoO3 thin films. We find that epitaxial strain is released through the formation of O vacancy superlattices. The O vacancies donate excess electrons to the Co d-states, resulting in ferromagnetic ordering. The appearance of Peierls-like minigaps followed by strain relaxation triggers a nonlinear rupture of the energy bands, which explains the observed insulating behavior. We conclude that oxygen vacancy ordering constitutes a degree of freedom that can be used to engineer novel behavior in complex-oxide films. Research at ORNL supported by U.S. DOE-BES, Materials Sciences and Engineering Div. and by ORNL's ShaRE User Program (DOE-BES), at UCM by the ERC Starting Inv. Award, at UC Berkeley and LBNL by BES-DMSE, at Vanderbilt by U.S DOE and the McMinn Endowment.

  14. Hairy black hole solutions in U(1) gauge-invariant scalar-vector-tensor theories

    NASA Astrophysics Data System (ADS)

    Heisenberg, Lavinia; Tsujikawa, Shinji

    2018-05-01

    In U (1) gauge-invariant scalar-vector-tensor theories with second-order equations of motion, we study the properties of black holes (BH) on a static and spherically symmetric background. In shift-symmetric theories invariant under the shift of scalar ϕ → ϕ + c, we show the existence of new hairy BH solutions where a cubic-order scalar-vector interaction gives rise to a scalar hair manifesting itself around the event horizon. In the presence of a quartic-order interaction besides the cubic coupling, there are also regular BH solutions endowed with scalar and vector hairs.

  15. 78 FR 13396 - Notice of Railroad-Shipper Transportation Advisory Council Vacancy

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-02-27

    ...-No. 4). This action will not significantly affect either the quality of the human environment or the... (Board), Transportation. ACTION: Notice of vacancies on the Railroad-Shipper Transportation Advisory Council (RSTAC) and solicitation of nominations. SUMMARY: The Board hereby gives notice of one vacancy on...

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

    PubMed

    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.

  17. Effects of Hydration and Oxygen Vacancy on CO2 Adsorption and Activation on β-Ga2O3(100)

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Pan, Yunxiang; Liu, Chang-jun; Mei, Donghai

    The effects of hydration and oxygen vacancy on CO2 adsorption on the β-Ga2O3(100) surface have been studied using density functional theory slab calculations. Adsorbed CO2 is activated on the dry perfect β-Ga2O3(100) surface, resulting in a carbonate species. This adsorption is slightly endothermic, with an adsorption energy of 0.07 eV. Water is preferably adsorbed molecularly on the dry perfect β-Ga2O3(100) surface with an adsorption energy of -0.56 eV, producing a hydrated perfect β-Ga2O3(100) surface. Adsorption of CO2 on the hydrated surface as a carbonate species is also endothermic, with an adsorption energy of 0.14 eV, indicating a slight repulsive interactionmore » when H2O and CO2 are coadsorbed. The carbonate species on the hydrated perfect surface can be protonated by the co-adsorbed H2O to a bicarbonate species, making the overall process exothermic with an adsorption energy of -0.13 eV. The effect of defects on CO2 adsorption and activation has been examined by creating an oxygen vacancy on the dry β-Ga2O3(100) surface. The formation of an oxygen vacancy is endothermic, by 0.34 eV, with respect to a free O2 molecule in the gas phase. Presence of the oxygen vacancy promoted the adsorption and activation of CO2. In the most stable CO2 adsorption configuration on the dry defective β-Ga2O3(100) surface with an oxygen vacancy, one of the oxygen atoms of the adsorbed CO2 occupies the oxygen vacancy site and the CO2 adsorption energy is -0.31 eV. Water favors dissociative adsorption at the oxygen vacancy site on the defective surface. This process is instantaneous with an adsorption energy of -0.62 eV. These results indicate that, when water and CO2 are both present in the adsorption system simultaneously, the water molecule will compete with CO2 for the oxygen vacancy sites and impact CO2 adsorption and conversion negatively. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy. A portion of the computing time

  18. Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Nakashima, Kenichi; Stoller, Roger E.; Xu, Haixuan

    The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in neutron irradiated nuclear materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1:0a₀ to 3:3a₀ have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomicmore » level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a₀ by taking the average of the recombination distances from 80 simulation cases. This value agrees well with the experimental estimate. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster.« less

  19. Recombination radius of a Frenkel pair and capture radius of a self-interstitial atom by vacancy clusters in bcc Fe

    DOE PAGES

    Nakashima, Kenichi; Stoller, Roger E.; Xu, Haixuan

    2015-08-04

    The recombination radius of a Frenkel pair is a fundamental parameter for the object kinetic Monte Carlo (OKMC) and mean field rate theory (RT) methods that are used to investigate irradiation damage accumulation in neutron irradiated nuclear materials. The recombination radius in bcc Fe has been studied both experimentally and numerically, however there is no general consensus about its value. The detailed atomistic processes of recombination also remain uncertain. Values from 1:0a₀ to 3:3a₀ have been employed as a recombination radius in previous studies using OKMC and RT. The recombination process of a Frenkel pair is investigated at the atomicmore » level using the self-evolved atomistic kinetic Monte Carlo (SEAKMC) method in this paper. SEAKMC calculations reveal that a self-interstitial atom recombines with a vacancy in a spontaneous reaction from several nearby sites following characteristic pathways. The recombination radius of a Frenkel pair is estimated to be 2.26a₀ by taking the average of the recombination distances from 80 simulation cases. This value agrees well with the experimental estimate. In addition, we apply these procedures to the capture radius of a self-interstitial atom by a vacancy cluster. The capture radius is found to gradually increase with the size of the vacancy cluster. The fitting curve for the capture radius is obtained as a function of the number of vacancies in the cluster.« less

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

    PubMed

    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.

  1. Zinc Vacancy Formation and its Effect on the Conductivity of ZnO

    NASA Astrophysics Data System (ADS)

    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.

  2. Hard-to-fill vacancies.

    PubMed

    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.

  3. Experimental identification of nitrogen-vacancy complexes in nitrogen implanted silicon

    NASA Astrophysics Data System (ADS)

    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.

  4. Hydrogenated vacancies lock dislocations in aluminium

    PubMed Central

    Xie, Degang; Li, Suzhi; Li, Meng; Wang, Zhangjie; Gumbsch, Peter; Sun, Jun; Ma, Evan; Li, Ju; Shan, Zhiwei

    2016-01-01

    Due to its high diffusivity, hydrogen is often considered a weak inhibitor or even a promoter of dislocation movements in metals and alloys. By quantitative mechanical tests in an environmental transmission electron microscope, here we demonstrate that after exposing aluminium to hydrogen, mobile dislocations can lose mobility, with activating stress more than doubled. On degassing, the locked dislocations can be reactivated under cyclic loading to move in a stick-slip manner. However, relocking the dislocations thereafter requires a surprisingly long waiting time of ∼103 s, much longer than that expected from hydrogen interstitial diffusion. Both the observed slow relocking and strong locking strength can be attributed to superabundant hydrogenated vacancies, verified by our atomistic calculations. Vacancies therefore could be a key plastic flow localization agent as well as damage agent in hydrogen environment. PMID:27808099

  5. Hydrogenated vacancies lock dislocations in aluminium

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Xie, Degang; Li, Suzhi; Li, Meng

    Due to its high diffusivity, hydrogen is often considered a weak inhibitor or even a promoter of dislocation movements in metals and alloys. By quantitative mechanical tests in an environmental transmission electron microscope, here we demonstrate that after exposing aluminium to hydrogen, mobile dislocations can lose mobility, with activating stress more than doubled. On degassing, the locked dislocations can be reactivated under cyclic loading to move in a stick-slip manner. However, relocking the dislocations thereafter requires a surprisingly long waiting time of ~10 3 s, much longer than that expected from hydrogen interstitial diffusion. Both the observed slow relocking andmore » strong locking strength can be attributed to superabundant hydrogenated vacancies, verified by our atomistic calculations. In conclusion, vacancies therefore could be a key plastic flow localization agent as well as damage agent in hydrogen environment.« less

  6. Hydrogenated vacancies lock dislocations in aluminium

    DOE PAGES

    Xie, Degang; Li, Suzhi; Li, Meng; ...

    2016-11-03

    Due to its high diffusivity, hydrogen is often considered a weak inhibitor or even a promoter of dislocation movements in metals and alloys. By quantitative mechanical tests in an environmental transmission electron microscope, here we demonstrate that after exposing aluminium to hydrogen, mobile dislocations can lose mobility, with activating stress more than doubled. On degassing, the locked dislocations can be reactivated under cyclic loading to move in a stick-slip manner. However, relocking the dislocations thereafter requires a surprisingly long waiting time of ~10 3 s, much longer than that expected from hydrogen interstitial diffusion. Both the observed slow relocking andmore » strong locking strength can be attributed to superabundant hydrogenated vacancies, verified by our atomistic calculations. In conclusion, vacancies therefore could be a key plastic flow localization agent as well as damage agent in hydrogen environment.« less

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

    PubMed

    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 <0 0 0 1> 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.

  8. Appearance of superconductivity at the vacancy order-disorder boundary in KxFe2 -ySe2

    NASA Astrophysics Data System (ADS)

    Duan, Chunruo; Yang, Junjie; Ren, Yang; Thomas, Sean M.; Louca, Despina

    2018-05-01

    The role of phase separation and the effect of Fe-vacancy ordering in the emergence of superconductivity in alkali metal doped iron selenides AxFe2 -ySe2 (A = K, Rb, Cs) is explored. High energy x-ray diffraction and Monte Carlo simulation were used to investigate the crystal structure of quenched superconducting (SC) and as-grown nonsuperconducting (NSC) KxFe2 -ySe2 single crystals. The coexistence of superlattice structures with the in-plane √{2 }×√{2 } K-vacancy ordering and the √{5 }×√{5 } Fe-vacancy ordering were observed in both the SC and NSC crystals alongside the I4/mmm Fe-vacancy-free phase. Moreover, in the SC crystals, an Fe-vacancy-disordered phase is additionally proposed to be present. Monte Carlo simulations suggest that it appears at the boundary between the I4/mmm vacancy-free phase and the I4/m vacancy-ordered phases (√{5 }×√{5 } ). The vacancy-disordered phase is nonmagnetic and is most likely the host of superconductivity.

  9. Magnetic black holes and monopoles in a nonminimal Einstein-Yang-Mills theory with a cosmological constant: Exact solutions

    NASA Astrophysics Data System (ADS)

    Balakin, Alexander B.; Lemos, José P. S.; Zayats, Alexei E.

    2016-04-01

    Alternative theories of gravity and their solutions are of considerable importance since, at some fundamental level, the world can reveal new features. Indeed, it is suspected that the gravitational field might be nonminimally coupled to the other fields at scales not yet probed, bringing into the forefront nonminimally coupled theories. In this mode, we consider a nonminimal Einstein-Yang-Mills theory with a cosmological constant. Imposing spherical symmetry and staticity for the spacetime and a magnetic Wu-Yang ansatz for the Yang-Mills field, we find expressions for the solutions of the theory. Further imposing constraints on the nonminimal parameters, we find a family of exact solutions of the theory depending on five parameters—two nonminimal parameters, the cosmological constant, the magnetic charge, and the mass. These solutions represent magnetic monopoles and black holes in magnetic monopoles with de Sitter, Minkowskian, and anti-de Sitter asymptotics, depending on the sign and value of the cosmological constant Λ . We classify completely the family of solutions with respect to the number and the type of horizons and show that the spacetime solutions can have, at most, four horizons. For particular sets of the parameters, these horizons can become double, triple, and quadruple. For instance, for a positive cosmological constant Λ , there is a critical Λc for which the solution admits a quadruple horizon, evocative of the Λc that appears for a given energy density in both the Einstein static and Eddington-Lemaître dynamical universes. As an example of our classification, we analyze solutions in the Drummond-Hathrell nonminimal theory that describe nonminimal black holes. Another application is with a set of regular black holes previously treated.

  10. Comparison of two leading uniform theories of edge diffraction with the exact uniform asymptotic solution

    NASA Technical Reports Server (NTRS)

    Boersma, J.; Rahmat-Samii, Y.

    1980-01-01

    The diffraction of an arbitrary cylindrical wave by a half-plane has been treated by Rahmat-Samii and Mittra who used a spectral domain approach. In this paper, their exact solution for the total field is expressed in terms of a new integral representation. For large wave number k, two rigorous procedures are described for the exact uniform asymptotic expansion of the total field solution. The uniform expansions obtained are valid in the entire space, including transition regions around the shadow boundaries. The final results are compared with the formulations of two leading uniform theories of edge diffraction, namely, the uniform asymptotic theory and the uniform theory of diffraction. Some unique observations and conclusions are made in relating the two theories.

  11. Te vacancy-driven superconductivity in orthorhombic molybdenum ditelluride

    NASA Astrophysics Data System (ADS)

    Cho, Suyeon; Kang, Se Hwang; Yu, Ho Sung; Kim, Hyo Won; Ko, Wonhee; Hwang, Sung Woo; Han, Woo Hyun; Choe, Duk-Hyun; Jung, Young Hwa; Chang, Kee Joo; Lee, Young Hee; Yang, Heejun; Wng Kim, Sung

    2017-06-01

    Two-dimensional (2D) transition metal dichalcogenides (TMDs) have received great attentions because of diverse quantum electronic states such as topological insulating (TI), Weyl semimetallic (WSM) and superconducting states. Recently, the superconducting states emerged in pressurized semimetallic TMDs such as MoTe2 and WTe2 have become one of the central issues due to their predicted WSM states. However, the difficulty in synthetic control of chalcogen vacancies and the ambiguous magneto transport properties have hindered the rigorous study on superconducting and WSM states. Here, we report the emergence of superconductivity at 2.1 K in Te-deficient orthorhombic T d-MoTe2-x with an intrinsic electron-doping, while stoichiometric monoclinic 1T‧-MoTe2 shows no superconducting state down to 10 mK, but exhibits a large magnetoresistance of 32 000% at 2 K in a magnetic field of 14 T originating from nearly perfect compensation of electron and hole carriers. Scanning tunnelling spectroscopy and synchrotron x-ray diffraction combined with theoretical calculations clarify that Te vacancies trigger superconductivity via intrinsic electron doping and the evolution of the T d phase from the 1T‧ phase below 200 K. Unlike the pressure-induced superconducting state of monoclinic MoTe2, this Te vacancy-induced superconductivity is emerged in orthorhombic MoTe2, which is predicted as Weyl semimetal, via electron-doping. This chalcogen vacancy induced-superconductivity provides a new route for cultivating superconducting state together with WSM state in 2D van der Waals materials.

  12. Vacancy and curvature effects on the phonon properties of single wall carbon nanotube

    NASA Astrophysics Data System (ADS)

    Hossain Howlader, Ashraful; Sherajul Islam, Md.; Tanaka, Satoru; Makino, Takayuki; Hashimoto, Akihiro

    2018-02-01

    Single wall carbon nanotube (SWCNT) is considered as an ideal candidate for next-generation nanoelectronics owing to its unusual properties. Here we have performed an in-depth theoretical analysis of the effect of vacancy defects and curvature on the phonon properties of (10,0) and (10,10) SWCNTs using the forced vibrational method. We report that Raman active E2g mode softens towards the low-frequency region with increasing vacancies and curvature in both types of CNTs. Vacancy induces some new peaks at low-frequency region of the phonon density of states. Phonon localization properties are also manifested. Our calculated mode pattern and localization length show that optical phonon at Raman D-band frequency is strongly localized in vacancy defected and large curved CNTs. Our findings will be helpful in explaining the thermal conductivity, specific heat capacity, and Raman spectra in vacancy type disordered CNTs, as well as electron transport properties of CNT-based nanoelectronic devices.

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

    NASA Astrophysics Data System (ADS)

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

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

  14. Energy Characteristics of Small Metal Clusters Containing Vacancies

    NASA Astrophysics Data System (ADS)

    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).

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Uedono, Akira; Yoshihara, Nakaaki; Mizushima, Yoriko

    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 ofmore » 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.« less

  16. A study of vacancy defects related to gray tracks in KTiOPO{sub 4} (KTP) using positron annihilation

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhang, Yang; Li, Jing; Wang, Jiyang, E-mail: hdjiang@sdu.edu.cn

    For the first time to our knowledge, positron annihilation spectroscopy (PAS) was used to study vacancy defects in KTiOPO{sub 4} (KTP) single crystals. Positron annihilation lifetime spectroscopy combined with dielectric measurements identified the existence of oxygen vacancies and reflected the concentration of vacancy defects in three samples. The vacancy defects in KTP do not consist of monovacancies, but rather vacancy complexes. Doppler broadening indicates that the vacancy defects are distributed uniformly. A relationship is established where a crystal with a low oxygen vacancy concentration and a highly balanced stoichiometry has a higher resistance to gray track formation.

  17. Insulating ferromagnetic oxide films: the controlling role of oxygen vacancy ordering

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Salafranca Laforga, Juan I; Salafranca, Juan; Biskup, Nevenko

    2014-01-01

    The origin of ferromagnetism in strained epitaxial LaCoO3 films has been a long-standing mystery. Here, we combine atomically resolved Z-contrast imaging, electron-energy-loss spectroscopy, and density-functional calculations to demonstrate that, in epitaxial LaCoO3 films, oxygen-vacancy superstructures release strain, control the film s electronic properties, and produce the observed ferromagnetism via the excess electrons in the Co d states. Although oxygen vacancies typically dope a material n-type, we find that ordered vacancies induce Peierls-like minigaps which, combined with strain relaxation, trigger a nonlinear rupture of the energy bands, resulting in insulating behavior.

  18. Structural characterization of a new vacancy ordered perovskite modification found for Ba{sub 3}Fe{sub 3}O{sub 7}F (BaFeO{sub 2.333}F{sub 0.333}): Towards understanding of vacancy ordering for different perovskite-type ferrites

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Clemens, Oliver, E-mail: oliver.clemens@kit.edu; Karlsruher Institut für Technologie, Institut für Nanotechnologie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen

    2015-05-15

    The new vacancy ordered perovskite-type compound Ba{sub 3}Fe{sub 3}O{sub 7}F (BaFeO{sub 2.33}F{sub 0.33}) was prepared by topochemical low-temperature fluorination of Ba{sub 2}Fe{sub 2}O{sub 5} (BaFeO{sub 2.5}) using stoichiometric amounts of polyvinylidene difluoride (PVDF). The vacancy order was found to be unique so far for perovskite compounds, and the connectivity pattern can be explained by the formula Ba{sub 3}(FeX{sub 6/2}) (FeX{sub 5/2}) (FeX{sub 3/2}X{sub 1/1}), with X=O/F. Mössbauer measurements were used to confirm the structural analysis and agree with the presence of Fe{sup 3+} in the above mentioned coordination environments. Group–subgroup relationships were used to build a starting model for themore » structure solution and to understand the relationship to the cubic perovskite structure. Furthermore, a comparison of a variety of vacancy-ordered iron-containing perovskite-type structures is given, highlighting the factors which favour one structure type over the other depending on the composition. - Graphical abstract: The crystal structure of Ba{sub 3}Fe{sub 3}O{sub 7}F in comparison to other perovskite type ferrites. - Highlights: • The crystal structure of Ba{sub 3}Fe{sub 3}O{sub 7}F in comparison to other perovskite type ferrites. • Ba{sub 3}Fe{sub 3}O{sub 7}F was synthesized by low temperature fluorination of Ba{sub 2}Fe{sub 2}O{sub 5}. • Ba{sub 3}Fe{sub 3}O{sub 7}F shows a unique vacancy order not found for other perovskite type compounds. • The structure of Ba{sub 3}Fe{sub 3}O{sub 7}F was solved using group–subgroup relationships. • A systematic comparison to other ferrite type compounds reveals structural similarities and differences. • The A-site coordination of the cation is shown to play an important role for the type of vacancy order found.« less

  19. Effect of cation ordering on oxygen vacancy diffusion pathways in double perovskites

    DOE PAGES

    Uberuaga, Blas Pedro; Pilania, Ghanshyam

    2015-07-08

    Perovskite structured oxides (ABO 3) are attractive for a number of technological applications, including as superionics because of the high oxygen conductivities they exhibit. Double perovskites (AA’BB’O 6) provide even more flexibility for tailoring properties. Using accelerated molecular dynamics, we examine the role of cation ordering on oxygen vacancy mobility in one model double perovskite SrLaTiAlO 6. We find that the mobility of the vacancy is very sensitive to the cation ordering, with a migration energy that varies from 0.6 to 2.7 eV. In the extreme cases, the mobility is both higher and lower than either of the two endmore » member single perovskites. Further, the nature of oxygen vacancy diffusion, whether one-dimensional, two-dimensional, or three-dimensional, also varies with cation ordering. We correlate the dependence of oxygen mobility on cation structure to the distribution of Ti 4+ cations, which provide unfavorable environments for the positively charged oxygen vacancy. The results demonstrate the potential of using tailored double perovskite structures to precisely control the behavior of oxygen vacancies in these materials.« less

  20. Vacancies in MgO at ultrahigh pressure: About mantle rheology of super-Earths

    NASA Astrophysics Data System (ADS)

    Ritterbex, Sebastian; Harada, Takafumi; Tsuchiya, Taku

    2018-05-01

    First-principles calculations are performed to investigate vacancy formation and migration in the B2 phase of MgO. Defect energetics suggest the importance of intrinsic non-interacting vacancy pairs, even though the extrinsic vacancy concentration might govern atomic diffusion in the B2 phase of MgO. The enthalpies of ionic vacancy migration are generally found to decrease across the B1-B2 phase transition around a pressure of 500 GPa. It is shown that this enthalpy change induces a substantial increase in the rate of vacancy diffusion in MgO of almost four orders of magnitude (∼104) when the B1 phase transforms into the B2 phase with increasing pressure. If plastic deformation is controlled by vacancy diffusion, mantle viscosity is expected to decrease in relation to this enhanced diffusion rate in MgO across the B1-B2 transition in the interior of Earth-like large exoplanets. Our results of atomic relaxations near the defects suggest that diffusion controlled creep viscosity may generally decrease across high-pressure phase transitions with increasing coordination number. Plastic flow and resulting mantle convection in the interior of these super-Earths may be therefore less sluggish than previously thought.

  1. Using agency nurses to fill RN vacancies within specialized hospice and palliative care

    PubMed Central

    Cozad, Melanie J.; Lindley, Lisa C.; Mixer, Sandy J.

    2016-01-01

    The use of agency nurses offers flexibility in filling registered nurse openings during times of shortage, yet little is known about their use in specialized palliative care. In an effort to fill this knowledge gap, this study determined whether significant relationships existed between full-time and part-time RN vacancies and the use of agency RNs within specialized hospices that deliver perinatal end of life care to women and their families in the event of miscarriage, ectopic pregnancy, or other neonatal complications resulting in death. This study used data from the 2007 National Home and Hospice Care Survey and multivariate regression methods to estimate the association between RN vacancies and agency RNs use. Approximately 13% of perinatal hospices in 2007 used agency nurses. Increases in full-time RN vacancies are associated with a significant increase in the use of agency RNs, while part-time RN vacancies are associated with a significant decrease in agency RNs. These results suggest that full-time agency RNs were used as a supplemental workforce to fill vacancies until the full-time position is recruited. However, for part-time vacancies, the responsibilities of those positions shifted onto existing staff and the position was not filled. PMID:27683508

  2. Solution to the nonlinear field equations of ten dimensional supersymmetric Yang-Mills theory

    NASA Astrophysics Data System (ADS)

    Mafra, Carlos R.; Schlotterer, Oliver

    2015-09-01

    In this paper, we present a formal solution to the nonlinear field equations of ten-dimensional super Yang-Mills theory. It is assembled from products of linearized superfields which have been introduced as multiparticle superfields in the context of superstring perturbation theory. Their explicit form follows recursively from the conformal field theory description of the gluon multiplet in the pure spinor superstring. Furthermore, superfields of higher-mass dimensions are defined and their equations of motion are spelled out.

  3. Fast Xe-129 relaxation in solid xenon near its melting point: Cross-over from Raman scattering of phonons to vacancy diffusion.

    NASA Astrophysics Data System (ADS)

    Kuzma, N. N.; Patton, B.; Raman, K.; Happer, W.

    2002-03-01

    NMR measurements of longitudinal relaxation times T1 in pure solid xenon were carried out using both natural-abundance and isotopically-enriched samples of hyperpolarized ^129Xe. At temperatures below 120 K and fields above 500 Gauss, the relaxation rate 1/T1 is field- and abundance-independent, consistent with the model of ^129Xe spin-flip Raman scattering of phonons(R. J. Fitzgerald et al.), Phys. Rev. B 59, 8795 (1999).. Above 120 K, vacancies invade the xenon lattice(P. R. Granfors et al.) Phys. Rev. B 24, 4753 (1981)., and a dramatic cross-over to the nuclear dipole-dipole relaxation due to the diffusion of vacancies is observed. As a result, the measured relaxation times of xenon near its melting point strongly depend on field and somewhat on ^129Xe abundance, and can be as short as several seconds, leading to potential difficulties in cryogenic applications of hyperpolarized ^129Xe. The data are analyzed using the theory of nuclear relaxation due to spin diffusion in cubic crystals(C. A. Sholl, J. Phys. C 21), 319 (1988)., and some estimates of the vacancy density and jump rates are discussed.

  4. Gallium vacancies and the growth stoichiometry of GaN studied by positron annihilation spectroscopy

    NASA Astrophysics Data System (ADS)

    Saarinen, K.; Seppälä, P.; Oila, J.; Hautojärvi, P.; Corbel, C.; Briot, O.; Aulombard, R. L.

    1998-11-01

    We have applied positron spectroscopy to study the formation of vacancy defects in undoped n-type metal organic chemical vapor deposition grown GaN, where the stoichiometry was varied. Ga vacancies are found in all samples. Their concentration increases from 1016 to 1019cm-3 when the V/III molar ratio increases from 1000 to 10 000. In nitrogen rich conditions Ga lattice sites are thus left empty and Ga vacancies are abundantly formed. The creation of Ga vacancies is accompanied by the decrease of free electron concentration from 1020 to 1016cm-3, demonstrating their role as compensating centers.

  5. Acceptor Type Vacancy Complexes In As-Grown ZnO

    NASA Astrophysics Data System (ADS)

    Zubiaga, A.; Tuomisto, F.; Zuñiga-Pérez, J.

    2010-11-01

    One of the many technological areas that ZnO is interesting for is the construction of opto-electronic devices working in the blue-UV range as its large band gap (˜3.4 eV at 10 K) makes them suitable for that purpose. As-grown ZnO shows generally n-type conductivity partially due to the large concentration of unintentional shallow donors, like H, but impurities can also form complexes with acceptor type defects (Zn vacancy) leading to the creation of compensating defects. Recently, LiZn and NaZn acceptors have been measured and H could form similar type of defects. Doppler Broadening Positron Annihilation spectroscopy experimental results on the observation of Zn related vacancy complexes in ZnO thin films, as-grown, O implanted and Al doped will be presented. Results show that as-grown ZnO film show small Zn vacancy related complexed that could be related to presence of H as a unintentional doping element.

  6. Dual of the Janus solution: An interface conformal field theory

    NASA Astrophysics Data System (ADS)

    Clark, A. B.; Freedman, D. Z.; Karch, A.; Schnabl, M.

    2005-03-01

    We propose and study a specific gauge theory dual of the smooth, nonsupersymmetric (and apparently stable) Janus solution of Type IIB supergravity found in Bak et al. [J. High Energy Phys., JHEPFG, 1029-8479 05 (2003) 072]. The dual field theory is N=4 SYM theory on two half-spaces separated by a planar interface with different coupling constants in each half-space. We assume that the position dependent coupling multiplies the operator L' which is the fourth descendent of the primary TrX{IXJ} and closely related to the N=4 Lagrangian density. At the classical level supersymmetry is broken explicitly, but SO(3,2) conformal symmetry is preserved. We use conformal perturbation theory to study various correlation functions to first and second order in the discontinuity of g2YM, confirming quantum level conformal symmetry. Certain quantities such as the vacuum expectation value are protected to all orders in g2YMN, and we find perfect agreement between the weak coupling value in the gauge theory and the strong coupling gravity result. SO(3,2) symmetry requires vanishing vacuum energy, =0, and this is confirmed in first order in the discontinuity.

  7. First-principles investigation of CO adsorption on pristine, C-doped and N-vacancy defected hexagonal AlN nanosheets

    NASA Astrophysics Data System (ADS)

    Ouyang, Tianhong; Qian, Zhao; Ahuja, Rajeev; Liu, Xiangfa

    2018-05-01

    The optimized atomic structures, energetics and electronic structures of toxic gas CO adsorption systems on pristine, C-doped and N-vacancy defected h-AlN nanosheets respectively have been investigated using Density functional theory (DFT-D2 method) to explore their potential gas detection or sensing capabilities. It is found that both the C-doping and the N-vacancy defect improve the CO adsorption energies of AlN nanosheet (from pure -3.847 eV to -5.192 eV and -4.959 eV). The absolute value of the system band gap change induced by adsorption of CO can be scaled up to 2.558 eV or 1.296 eV after C-doping or N-vacancy design respectively, which is evidently larger than the value of 0.350 eV for pristine material and will benefit the robustness of electronic signals in potential gas detection. Charge transfer mechanisms between CO and the AlN nanosheet have been presented by the Bader charge and differential charge density analysis to explore the deep origin of the underlying electronic structure changes. This theoretical study is proposed to predict and understand the CO adsorption properties of the pristine and defected h-AlN nanosheets and would help to guide experimentalists to develop better AlN-based two-dimensional materials for efficient gas detection or sensing applications in the future.

  8. Hydrogen passivation and multiple hydrogen-Hg vacancy complex impurities (nH-VHg, n = 1,2,3,4) in Hg0.75Cd0.25Te

    NASA Astrophysics Data System (ADS)

    Xue, L.; Tang, D. H.; Qu, X. D.; Sun, L. Z.; Lu, Wei; Zhong, J. X.

    2011-09-01

    Using first-principles method within the framework of the density functional theory, we study the formation energies and the binding energies of multiple hydrogen-mercury vacancy complex impurities (nH-VHg, n = 1,2,3,4) in Hg0.75Cd0.25Te. We find that, when mercury vacancies exist in Hg0.75Cd0.25Te, the formation of the complex impurity between H and VHg (1H-VHg) is easy and its binding energy is up to 0.56 eV. In this case, the deep acceptor level of mercury vacancy is passivated. As the hydrogen concentration increases, we find that the complex impurity between VHg and two hydrogen atoms (2H-VHg) is more stable than 1H-VHg. This complex passivates both the two acceptor levels introduced by mercury vacancy and neutralizes the p-type dopant characteristics of VHg in Hg0.75Cd0.25Te. Moreover, we find that the complex impurities formed by one VHg and three or four H atoms (3H-VHg, 4H-VHg) are still stable in Hg0.75Cd0.25Te, changing the VHg doped p-type Hg0.75Cd0.25Te to n-type material.

  9. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during rent-up...

  10. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during rent-up...

  11. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during rent-up...

  12. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during rent-up...

  13. 24 CFR 891.445 - Conditions for receipt of vacancy payments for assisted units.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... DISABILITIES Project Management § 891.445 Conditions for receipt of vacancy payments for assisted units. (a... project rental assistance payments set forth in this section are fulfilled. (b) Vacancies during rent-up...

  14. Cosmological reconstructed solutions in extended teleparallel gravity theories with a teleparallel Gauss-Bonnet term

    NASA Astrophysics Data System (ADS)

    de la Cruz-Dombriz, Álvaro; Farrugia, Gabriel; Levi Said, Jackson; Sáez-Chillón Gómez, Diego

    2017-12-01

    In the context of extended teleparallel gravity theories with a 3  +  1 dimensions Gauss-Bonnet analog term, we address the possibility of these theories reproducing several well-known cosmological solutions. In particular when applied to a Friedmann-Lemaître-Robertson-Walker geometry in four-dimensional spacetime with standard fluids exclusively. We study different types of gravitational Lagrangians and reconstruct solutions provided by analytical expressions for either the cosmological scale factor or the Hubble parameter. We also show that it is possible to find Lagrangians of this type without a cosmological constant such that the behaviour of the ΛCDM model is precisely mimicked. The new Lagrangians may also lead to other phenomenological consequences opening up the possibility for new theories to compete directly with other extensions of General Relativity.

  15. Tunable resonances due to vacancies in graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    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.

  16. A black hole quartet: New solutions and applications to string theory

    NASA Astrophysics Data System (ADS)

    Padi, Megha

    In this thesis, we study a zoo of black hole solutions which help us connect string theory to the universe we live in. The intuition for how to attack fundamental problems can often be found in a toy model. In Chapter 2, we show that three-dimensional topologically massive gravity with a negative cosmological constant -ℓ -2 and coupling constant has "warped AdS3" solutions with SL(2, R ) x U(1) isometry. For muℓ > 3, we show that certain discrete quotients of warped AdS3 lead to black holes. Their thermodynamics is consistent with the existence of a holographic dual CFT with central charges cR = 15mℓ 2+81Gmm ℓ2+27 and cL = 12mℓ 2Gmm ℓ2+27 . The entropy of many supersymmetric black holes have been accounted for, but more realistic non-supersymmetric black holes have been largely overlooked. In Chapter 3, we derive new single-centered and multi-centered non-BPS black hole solutions for several four dimensional models which, after Kaluza-Klein reduction, admit a description in terms of a sigma model with symmetric target space. In particular, we provide the exact solution with generic charges and asymptotic moduli in N=2 supergravity coupled to one vector multiplet. As it stands, the current formulation of string theory allows for an extremely large number of possible solutions (or vacua). We first analyze this landscape by looking for universal characteristics. In Chapter 4, we provide evidence for the conjecture that gravity is always the weakest force in any string compactification. We show that, in several examples arising in string theory, higher-derivative corrections always make extremal non-supersymmetric black holes lighter than the classical bound M/Q = 1. In Chapter 5, we construct novel black hole bound states, called orientiholes, that are T-dual to IIB orientifold compactifications. The gravitational entropy of such orientiholes provides an "experimental" estimate of the number of vacua in various sectors of the IIB landscape. Furthermore

  17. Enhanced Photocatalytic Activity of Vacuum-activated TiO2 Induced by Oxygen Vacancies.

    PubMed

    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.

  18. Effects of oversized solutes on radiation-induced segregation in austenitic stainless steels

    NASA Astrophysics Data System (ADS)

    Hackett, M. J.; Busby, J. T.; Miller, M. K.; Was, G. S.

    2009-06-01

    Zirconium or hafnium additions to austenitic stainless steels caused a reduction in grain boundary Cr depletion after proton irradiations for up to 3 dpa at 400 °C and 1 dpa at 500 °C. The predictions of a radiation-induced segregation (RIS) model were also consistent with experiments in showing greater effectiveness of Zr relative to Hf due to a larger binding energy. However, the experiments showed that the effectiveness of the solute additions disappeared above 3 dpa at 400 °C and above 1 dpa at 500 °C. The loss of solute effectiveness with increasing dose is attributed to a reduction in the amount of oversized solute from the matrix due to growth of carbide precipitates. Atom probe tomography measurements indicated a reduction in amount of oversized solute in solution as a function of irradiation dose. The observations were supported by diffusion analysis suggesting that significant solute diffusion by the vacancy flux to precipitate surfaces occurs on the time scales of proton irradiations. With a decrease in available solute in solution, improved agreement between the predictions of the RIS model and measurements were consistent with the solute-vacancy trapping process, as the mechanism for enhanced recombination and suppression of RIS.

  19. Electrical compensation by Ga vacancies in Ga2O3 thin films

    NASA Astrophysics Data System (ADS)

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

    2015-06-01

    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 not limited by cation vacancies but by other intrinsic defects such as Oi.

  20. Electronic structures of graphane with vacancies and graphene adsorbed with fluorine atoms

    NASA Astrophysics Data System (ADS)

    Wu, Bi-Ru; Yang, Chih-Kai

    2012-03-01

    We investigate the electronic structure of graphane with hydrogen vacancies, which are supposed to occur in the process of hydrogenation of graphene. A variety of configurations is considered and defect states are derived by density functional calculation. We find that a continuous chain-like distribution of hydrogen vacancies will result in conduction of linear dispersion, much like the transport on a superhighway cutting through the jungle of hydrogen. The same conduction also occurs for chain-like vacancies in an otherwise fully fluorine-adsorbed graphene. These results should be very useful in the design of graphene-based electronic circuits.

  1. Thin airfoil theory based on approximate solution of the transonic flow equation

    NASA Technical Reports Server (NTRS)

    Spreiter, John R; Alksne, Alberta Y

    1957-01-01

    A method is presented for the approximate solution of the nonlinear equations transonic flow theory. Solutions are found for two-dimensional flows at a Mach number of 1 and for purely subsonic and purely supersonic flows. Results are obtained in closed analytic form for a large and significant class of nonlifting airfoils. At a Mach number of 1 general expressions are given for the pressure distribution on an airfoil of specified geometry and for the shape of an airfoil having a prescribed pressure distribution. Extensive comparisons are made with available data, particularly for a Mach number of 1, and with existing solutions.

  2. Direct perturbation theory for the dark soliton solution to the nonlinear Schroedinger equation with normal dispersion

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Yu Jialu; Yang Chunnuan; Cai Hao

    2007-04-15

    After finding the basic solutions of the linearized nonlinear Schroedinger equation by the method of separation of variables, the perturbation theory for the dark soliton solution is constructed by linear Green's function theory. In application to the self-induced Raman scattering, the adiabatic corrections to the soliton's parameters are obtained and the remaining correction term is given as a pure integral with respect to the continuous spectral parameter.

  3. Vacancy Mediated Mechanism of Nitrogen Substitution in Carbon Nanotubes

    NASA Technical Reports Server (NTRS)

    Srivastava, Deepak; Menon, Madhu; Sadanadan, Bindu; Rao, Apparao M.

    2003-01-01

    Nitrogen substitution reaction in a graphene sheet and carbon nanotubes of different diameter are investigated using the generalized tight-binding molecular dynamics method. The formation of a vacancy in curved graphene sheet or a carbon nanotube is found to cause a curvature dependent local reconstruction of the surface. Our simulations and analysis show that vacancy mediated N substitution (rather than N chemisorption) is favored on the surface of nanotubes with diameter larger than 8 nm. This predicted value of the critical minimum diameter for N incorporation is confirmed by experimental results presented.

  4. Asymptotically flat, stable black hole solutions in Einstein-Yang-Mills-Chern-Simons theory.

    PubMed

    Brihaye, Yves; Radu, Eugen; Tchrakian, D H

    2011-02-18

    We construct finite mass, asymptotically flat black hole solutions in d=5 Einstein-Yang-Mills-Chern-Simons theory. Our results indicate the existence of a second order phase transition between Reissner-Nordström solutions and the non-Abelian black holes which generically are thermodynamically preferred. Some of the non-Abelian configurations are also stable under linear, spherically symmetric perturbations.

  5. New Zealand veterinarians--demography, remuneration and vacancies.

    PubMed

    Jackson, R; Goodwin, K A; Perkins, N R; Roddick, J

    2004-08-01

    -owned enterprises, government-operated and other types of organisations About 50% of all services provided by clinical practices were directed to small animals, 27% to dairy cattle and about 10%, 6% and 3% to horses, sheep and beef cattle, and deer, respectively. About 31% of veterinarians worked solely with small animals but most had multiple species workloads. Of the 325 respondent practices, 98 reported vacancies for 119 veterinarians, of which 79 were full-time, 27 part-time and 12 locum positions. Of the 32 respondent organisations, seven reported vacancies for 16 mostly full-time positions. Farmer owned co-operative practices were less likely than privately owned practices to have full-time vacant positions. The only factor identified as influencing part-time vacancies in clinical practices was hourly pay rate. Vacancies occurred randomly across practices, irrespective of location, and there was no indication of greater demand for services for any particular species. The odds of a vacancy in organisations was lower for state-owned enterprises and private organisations than for government organisations (odds ratios (OR)=0.14 and 0.18, respectively). Relatively more females than males worked part-time and 23% of all assistants in clinical practice worked part-time. Sex made a significant difference to gross remuneration for full-time assistants in clinical practice and for veterinarians employed by private or government organisations. In both situations, males were generally better paid than females. Female part-time assistants and partners/shareholders or sole owners in clinical practice were generally better rewarded than their male counterparts. Sex had no effect on remuneration levels for owners/ partners working full-time in clinical practices. The study confirmed a serious shortage of veterinarians in New Zealand. The probability of a vacancy occurring in farmer owned co-operative ('club') practices was lower than in private practices. Vacancies were distributed randomly

  6. A Non-Linear Model for Elastic Dielectric Crystals with Mobile Vacancies

    DTIC Science & Technology

    2009-07-01

    crystals, vacancies typically carry an electric charge [18,37]. Such charged vacancies notably influence dielectric properties and elec- trical loss...characteristics of capacitors, oscillators, and tunable fil- ters [19], for example those comprised of perovskite ceramic crystals such as barium titanate...thermomechanical and thermoelectrical couplings, respectively, and the final term capturing non-mechanical sources of heat energy. 3.3. Representative free energy

  7. On Analytical Solutions of f(R) Modified Gravity Theories in FLRW Cosmologies

    NASA Astrophysics Data System (ADS)

    Domazet, Silvije; Radovanović, Voja; Simonović, Marko; Štefančić, Hrvoje

    2013-02-01

    A novel analytical method for f(R) modified theories without matter in Friedmann-Lemaitre-Robertson-Walker (FLRW) spacetimes is introduced. The equation of motion for the scale factor in terms of cosmic time is reduced to the equation for the evolution of the Ricci scalar R with the Hubble parameter H. The solution of equation of motion for actions of the form of power law in Ricci scalar R is presented with a detailed elaboration of the action quadratic in R. The reverse use of the introduced method is exemplified in finding functional forms f(R), which leads to specified scale factor functions. The analytical solutions are corroborated by numerical calculations with excellent agreement. Possible further applications to the phases of inflationary expansion and late-time acceleration as well as f(R) theories with radiation are outlined.

  8. Electric-Field-Driven Dual Vacancies Evolution in Ultrathin Nanosheets Realizing Reversible Semiconductor to Half-Metal Transition.

    PubMed

    Lyu, Mengjie; Liu, Youwen; Zhi, Yuduo; Xiao, Chong; Gu, Bingchuan; Hua, Xuemin; Fan, Shaojuan; Lin, Yue; Bai, Wei; Tong, Wei; Zou, Youming; Pan, Bicai; Ye, Bangjiao; Xie, Yi

    2015-12-02

    Fabricating a flexible room-temperature ferromagnetic resistive-switching random access memory (RRAM) device is of fundamental importance to integrate nonvolatile memory and spintronics both in theory and practice for modern information technology and has the potential to bring about revolutionary new foldable information-storage devices. Here, we show that a relatively low operating voltage (+1.4 V/-1.5 V, the corresponding electric field is around 20,000 V/cm) drives the dual vacancies evolution in ultrathin SnO2 nanosheets at room temperature, which causes the reversible transition between semiconductor and half-metal, accompanyied by an abrupt conductivity change up to 10(3) times, exhibiting room-temperature ferromagnetism in two resistance states. Positron annihilation spectroscopy and electron spin resonance results show that the Sn/O dual vacancies in the ultrathin SnO2 nanosheets evolve to isolated Sn vacancy under electric field, accounting for the switching behavior of SnO2 ultrathin nanosheets; on the other hand, the different defect types correspond to different conduction natures, realizing the transition between semiconductor and half-metal. Our result represents a crucial step to create new a information-storage device realizing the reversible transition between semiconductor and half-metal with flexibility and room-temperature ferromagnetism at low energy consumption. The as-obtained half-metal in the low-resistance state broadens the application of the device in spintronics and the semiconductor to half-metal transition on the basis of defects evolution and also opens up a new avenue for exploring random access memory mechanisms and finding new half-metals for spintronics.

  9. Principal Vacancies and Appointments 2009-10

    ERIC Educational Resources Information Center

    Robertson, Sally

    2011-01-01

    School leadership in New Zealand has gained more attention in recent years. The New Zealand Council for Educational Research (NZCER) began collecting data on all principal advertisements in the "Education Gazette" in late 2007. This brief report analyses principal vacancies advertised in the "Education Gazette" in 2009 and…

  10. Generalized Rate Theory for Void and Bubble Swelling and its Application to Delta-Plutonium

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Allen, P. G.; Wall, M. A.; Wolfer, W. G.

    2016-10-04

    A rate theory for void and bubble swelling is derived that allows both vacancies and self-interstitial atoms to be generated by thermal activation at all sinks. In addition, they can also be produced by displacement damage from external and internal radiation. This generalized rate theory (GRT) is applied to swelling of gallium-stabilized δ-plutonium in which α-decay causes the displacement damage. Since the helium atoms produced also become trapped in vacancies, a distinction is made between empty and occupied vacancies. The growth of helium bubbles observed by transmission electron microscopy (TEM) in weapons-grade and in material enriched with Pu238 is analyzed,more » using different values for the formation energy of self-interstitial atoms (SIA) and two different sets of relaxation volumes for the vacancy and for the SIA. One set allows preferential capture of SIA at dislocations, while the other set gives equal preference to both vacancy and SIA. It is found that the helium bubble diameters observed are in better agreement with GRT predictions if no preferential capture occurs at dislocations. Therefore, helium bubbles in δ-plutonium will not evolve into voids. The helium density within the bubbles remains sufficiently high to cause thermal emission of SIA. Based on a helium density between two to three helium atoms per vacant site, the sum of formation and migration energies must be around 2.0 eV for SIA in δ-plutonium.« less

  11. The Role of the Pressure in the Partial Regularity Theory for Weak Solutions of the Navier-Stokes Equations

    NASA Astrophysics Data System (ADS)

    Chamorro, Diego; Lemarié-Rieusset, Pierre-Gilles; Mayoufi, Kawther

    2018-04-01

    We study the role of the pressure in the partial regularity theory for weak solutions of the Navier-Stokes equations. By introducing the notion of dissipative solutions, due to D uchon and R obert (Nonlinearity 13:249-255, 2000), we will provide a generalization of the Caffarelli, Kohn and Nirenberg theory. Our approach sheels new light on the role of the pressure in this theory in connection to Serrin's local regularity criterion.

  12. Vacancy structures and melting behavior in rock-salt GeSbTe

    DOE PAGES

    Zhang, Bin; Wang, Xue -Peng; Shen, Zhen -Ju; ...

    2016-05-03

    Ge-Sb-Te alloys have been widely used in optical/electrical memory storage. Because of the extremely fast crystalline-amorphous transition, they are also expected to play a vital role in next generation nonvolatile microelectronic memory devices. However, the distribution and structural properties of vacancies have been one of the key issues in determining the speed of melting (or amorphization), phase-stability, and heat-dissipation of rock-salt GeSbTe, which is crucial for its technological breakthrough in memory devices. Using spherical aberration-aberration corrected scanning transmission electron microscopy and atomic scale energy-dispersive X-ray mapping, we observe a new rock-salt structure with high-degree vacancy ordering (or layered-like ordering) atmore » an elevated temperature, which is a result of phase transition from the rock-salt phase with randomly distributed vacancies. First-principles calculations reveal that the phase transition is an energetically favored process. Furthermore, molecular dynamics studies suggest that the melting of the cubic rock-salt phases is initiated at the vacancies, which propagate to nearby regions. The observation of multi-rock-salt phases suggests another route for multi-level data storage using GeSbTe.« less

  13. Vacancy Structures and Melting Behavior in Rock-Salt GeSbTe

    PubMed Central

    Zhang, Bin; Wang, Xue-Peng; Shen, Zhen-Ju; Li, Xian-Bin; Wang, Chuan-Shou; Chen, Yong-Jin; Li, Ji-Xue; Zhang, Jin-Xing; Zhang, Ze; Zhang, Sheng-Bai; Han, Xiao-Dong

    2016-01-01

    Ge-Sb-Te alloys have been widely used in optical/electrical memory storage. Because of the extremely fast crystalline-amorphous transition, they are also expected to play a vital role in next generation nonvolatile microelectronic memory devices. However, the distribution and structural properties of vacancies have been one of the key issues in determining the speed of melting (or amorphization), phase-stability, and heat-dissipation of rock-salt GeSbTe, which is crucial for its technological breakthrough in memory devices. Using spherical aberration-aberration corrected scanning transmission electron microscopy and atomic scale energy-dispersive X-ray mapping, we observe a new rock-salt structure with high-degree vacancy ordering (or layered-like ordering) at an elevated temperature, which is a result of phase transition from the rock-salt phase with randomly distributed vacancies. First-principles calculations reveal that the phase transition is an energetically favored process. Moreover, molecular dynamics studies suggest that the melting of the cubic rock-salt phases is initiated at the vacancies, which propagate to nearby regions. The observation of multi-rock-salt phases suggests another route for multi-level data storage using GeSbTe. PMID:27140674

  14. Method for large-scale fabrication of atomic-scale structures on material surfaces using surface vacancies

    DOEpatents

    Lim, Chong Wee; Ohmori, Kenji; Petrov, Ivan Georgiev; Greene, Joseph E.

    2004-07-13

    A method for forming atomic-scale structures on a surface of a substrate on a large-scale includes creating a predetermined amount of surface vacancies on the surface of the substrate by removing an amount of atoms on the surface of the material corresponding to the predetermined amount of the surface vacancies. Once the surface vacancies have been created, atoms of a desired structure material are deposited on the surface of the substrate to enable the surface vacancies and the atoms of the structure material to interact. The interaction causes the atoms of the structure material to form the atomic-scale structures.

  15. 24 CFR 901.10 - Indicator #1, vacancy rate and unit turnaround time.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 24 Housing and Urban Development 4 2010-04-01 2010-04-01 false Indicator #1, vacancy rate and unit... HOUSING AND URBAN DEVELOPMENT PUBLIC HOUSING MANAGEMENT ASSESSMENT PROGRAM § 901.10 Indicator #1, vacancy... computation: (1) Units approved for non-dwelling use. (2) Employee occupied units. (3) Vacant units approved...

  16. Vacancy defects in electron-irradiated ZnO studied by Doppler broadening of annihilation radiation

    NASA Astrophysics Data System (ADS)

    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) .

  17. Singular gauge transformation and the Erler-Maccaferri solution in bosonic open string field theory

    NASA Astrophysics Data System (ADS)

    Miwa, Akitsugu; Sugita, Kazuhiro

    2017-09-01

    We study candidate multiple-brane solutions of bosonic open string field theory. They are constructed by performing a singular gauge transformation n times for the Erler-Maccaferri solution. We check the equation of motion in the strong sense, and find that it is satisfied only when we perform the gauge transformation once. We calculate the energy for that case and obtain a support that the solution is a multiple-brane solution. We also check the tachyon profile for a specific solution that we interpret as describing a D24-brane placed on a D25-brane.

  18. Formation and Growth of Stacking Fault Tetrahedra in Ni via Vacancy Aggregation Mechanism

    DOE PAGES

    Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke; ...

    2015-12-29

    Using molecular dynamics simulations, the formation and growth of stacking fault tetrahedra (SFT) are captured by vacancy cluster diffusion and aggregation mechanisms in Ni. The vacancytetrahedron acts as a nucleation point for SFT formation. Simulations show that perfect SFT can grow to the next size perfect SFT via a vacancy aggregation mechanism. The stopping and range of ions in matter (SRIM) calculations and transmission electron microscopy (TEM) observations reveal that SFT can form farther away from the initial cascade-event locations, indicating the operation of diffusion-based vacancy-aggregation mechanism.

  19. Formation and Growth of Stacking Fault Tetrahedra in Ni via Vacancy Aggregation Mechanism

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke

    Using molecular dynamics simulations, the formation and growth of stacking fault tetrahedra (SFT) are captured by vacancy cluster diffusion and aggregation mechanisms in Ni. The vacancytetrahedron acts as a nucleation point for SFT formation. Simulations show that perfect SFT can grow to the next size perfect SFT via a vacancy aggregation mechanism. The stopping and range of ions in matter (SRIM) calculations and transmission electron microscopy (TEM) observations reveal that SFT can form farther away from the initial cascade-event locations, indicating the operation of diffusion-based vacancy-aggregation mechanism.

  20. Taming interfacial electronic properties of platinum nanoparticles on vacancy-abundant boron nitride nanosheets for enhanced catalysis

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Zhu, Wenshuai; Wu, Zili; Foo, Guo Shiou

    Taming interfacial electronic effects on Pt nanoparticles modulated by their concomitants has emerged as an intriguing approach to optimize Pt catalytic performance. Here, we report Pt nanoparticles assembled on vacancy-abundant hexagonal boron nitride nanosheets and their use as a model catalyst to embrace an interfacial electronic effect on Pt induced by the nanosheets with N-vacancies and B-vacancies for superior CO oxidation catalysis. Experimental results indicate that strong interaction exists between Pt and the vacancies. Bader charge analysis shows that with Pt on B-vacancies, the nanosheets serve as a Lewis acid to accept electrons from Pt, and on the contrary, whenmore » Pt sits on N-vacancies, the nanosheets act as a Lewis base for donating electrons to Pt. The overall-electronic effect demonstrates an electron-rich feature of Pt after assembling on hexagonal boron nitride nanosheets. Such an interfacial electronic effect makes Pt favour the adsorption of O 2, alleviating CO poisoning and promoting the catalysis.« less

  1. Taming interfacial electronic properties of platinum nanoparticles on vacancy-abundant boron nitride nanosheets for enhanced catalysis

    DOE PAGES

    Zhu, Wenshuai; Wu, Zili; Foo, Guo Shiou; ...

    2017-06-09

    Taming interfacial electronic effects on Pt nanoparticles modulated by their concomitants has emerged as an intriguing approach to optimize Pt catalytic performance. Here, we report Pt nanoparticles assembled on vacancy-abundant hexagonal boron nitride nanosheets and their use as a model catalyst to embrace an interfacial electronic effect on Pt induced by the nanosheets with N-vacancies and B-vacancies for superior CO oxidation catalysis. Experimental results indicate that strong interaction exists between Pt and the vacancies. Bader charge analysis shows that with Pt on B-vacancies, the nanosheets serve as a Lewis acid to accept electrons from Pt, and on the contrary, whenmore » Pt sits on N-vacancies, the nanosheets act as a Lewis base for donating electrons to Pt. The overall-electronic effect demonstrates an electron-rich feature of Pt after assembling on hexagonal boron nitride nanosheets. Such an interfacial electronic effect makes Pt favour the adsorption of O 2, alleviating CO poisoning and promoting the catalysis.« less

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

    PubMed Central

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

    2014-01-01

    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. PMID:24418778

  3. In-Situ TEM Visualization Of Vacancy Injection And Chemical Partition During Oxidation Of Ni-Cr Nanoparticles

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Wang, Chong M.; Genc, Arda; Cheng, Huikai

    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 spectroscopymore » 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.« less

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

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Bhatia, M. A.; Solanki, K. N., E-mail: kiran.solanki@asu.edu; Groh, S.

    2014-08-14

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

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

    PubMed

    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.

  6. Atomic insights into nanoparticle formation of hydroxyfluorinated anatase featuring titanium vacancies

    DOE PAGES

    Li, Wei; Body, Monique; Legein, Christophe; ...

    2016-06-28

    Anatase TiO 2 with exposed highly reactive (001) surface is commonly prepared using solution-based synthesis in the presence of a fluorinating agent acting as a structure directing agent. Here, the solvothermal reaction of titanium tetraisopropoxide in the presence of aqueous HF has resulted in the stabilization of an oxyhydroxyfluorinated anatase phase featuring cationic vacancies. In the present work, we have studied its formation mechanism, revealing a solid-state transformation of a highly defective anatase phase having a hydroxyfluoride composition that subsequently evolves through an oxolation reaction into an oxyhydroxyfluoride phase. Importantly, this work confirms that titanium alkoxide precursors can react withmore » HF via a fluorolysis process yielding fluorinated molecular precursors, which further condense to produce new composition and structural features deviating from a well ordered anatase network.« less

  7. Negative bias-and-temperature stress-assisted activation of oxygen-vacancy hole traps in 4H-silicon carbide metal-oxide-semiconductor field-effect transistors

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Ettisserry, D. P., E-mail: deva@umd.edu, E-mail: neil@umd.edu; Goldsman, N., E-mail: deva@umd.edu, E-mail: neil@umd.edu; Akturk, A.

    We use hybrid-functional density functional theory-based Charge Transition Levels (CTLs) to study the electrical activity of near-interfacial oxygen vacancies located in the oxide side of 4H-Silicon Carbide (4H-SiC) power Metal-Oxide-Semiconductor Field-Effect Transistors (MOSFETs). Based on the “amorphousness” of their local atomic environment, oxygen vacancies are shown to introduce their CTLs either within (permanently electrically active) or outside of (electrically inactive) the 4H-SiC bandgap. The “permanently electrically active” centers are likely to cause threshold voltage (V{sub th}) instability at room temperature. On the other hand, we show that the “electrically inactive” defects could be transformed into various “electrically active” configurations undermore » simultaneous application of negative bias and high temperature stresses. Based on this observation, we present a model for plausible oxygen vacancy defects that could be responsible for the recently observed excessive worsening of V{sub th} instability in 4H-SiC power MOSFETs under high temperature-and-gate bias stress. This model could also explain the recent electrically detected magnetic resonance observations in 4H-SiC MOSFETs.« less

  8. Widths of atomic 4s and 4p vacancy states, 46 less than or equal to Z less than or equal to 50

    NASA Technical Reports Server (NTRS)

    Hsiungchen, M.; Crasemann, B.; Yin, L. I.; Tsang, T.; Adler, I.

    1975-01-01

    Auger and X-ray photoelectron spectra involving N1, N2, and N3 vacancy states of Pd, Ag, Cd, In, and Sn were measured and compared with results of free atom calculations. As previously observed in Cu and Zn Auger spectra that involve 3d-band electrons, free-atom characteristics with regard to widths and structure were found in the Ag and Cd M4-N4,5N4,5 and M5-N4,5N4,5 Auger spectra that arise from transitions of 4d-band electrons. Theoretical N1 widths computed with calculated free-atom Auger energies agree well with measurements. Theory however predicts wider N2 than N3 vacancy states (as observed for Xe), while the measured N2 and N3 widths are nearly equal to each other and to the average of the calculated N2 and N3 widths. The calculations are made difficult by the exceedingly short lifetime of some 4p vacancies and by the extreme sensitivity of super-Coster-Kronig rates, which dominate the deexcitation, to the transition energy and to the fine details of the atomic potential.

  9. Iron vacancy in tetragonal Fe1-xS crystals and its effect on the structure and superconductivity.

    PubMed

    Guo, Zhongnan; Sun, Fun; Han, Bingling; Lin, Kun; Zhou, Liang; Yuan, Wenxia

    2017-03-29

    Understanding the effects of non-stoichiometry on the structure and physical properties of tetragonal Fe chalcogenides is of great importance, especially for developing fascinating superconductivity in this system, which might be very sensitive to the non-stoichiometry. In this study, a series of Fe 1-x S single crystals were synthesized by a hydrothermal method, which show varying concentrations of Fe vacancies (0 ≤ x ≤ 0.1) in the structure. Based on the crystal samples, the effects of vacancies on the crystal structure and physical properties were studied. The vacancy-free sample (x = 0) showed a metallic state in resistance and superconductivity below 4.5 K, whereas for the samples with Fe vacancies (x ≥ 0.05), the SC was degraded and the sample exhibited semiconducting behavior. Structural analysis showed that the Fe vacancy decreases the lattice parameter a, but elongates c, leading to enhanced tetragonality in Fe 1-x S. Selected-area electron diffraction showed that the vacancy in Fe 1-x S was disordered, which is different from the scenario in FeSe-based materials. On combining the abovementioned results with the first-principles calculations, it was speculated that the disappearance of SC in non-stoichiometric Fe 1-x S resulted from the localization of the 3d electrons of Fe. Moreover, the accompanied metal-insulator transition induced by Fe vacancy mainly belonged to the Mott mechanism because the vacancy did not significantly alter the band structure. These results not only provide deep insight into the effect of Fe vacancy in Fe chalcogenides, but also provide a basis to effectively induce SC in Fe sulfides by decreasing the number of Fe vacancies.

  10. Positron annihilation spectroscopy investigation of vacancy defects in neutron-irradiated 3 C -SiC

    DOE PAGES

    Hu, Xunxiang; Koyanagi, Takaaki; Katoh, Yutai; ...

    2017-03-10

    We described positron annihilation spectroscopy characterization results for neutron-irradiated 3 C -SiC, with a specific focus on explaining the size and character of vacancy clusters as a complement to the current understanding of the neutron irradiation response of 3 C -SiC. Positron annihilation lifetime spectroscopy was used to capture the irradiation temperature and dose dependence of vacancy defects in 3 C -SiC following neutron irradiation from 0.01 to 31 dpa in the temperature range from 380C °to 790C .° The neutral and negatively charged vacancy clusters were identified and quantified. The results suggest that the vacancy defects that were measuredmore » by positron annihilation spectroscopy technique contribute very little to the transient swelling of SiC. Additionally, we used coincidence Doppler broadening measurement to investigate the chemical identity surrounding the positron trapping sites.Finally, we found that silicon vacancy-related defects dominate in the studied materials and the production of the antisite defect C Si may result in an increase in the probability of positron annihilation with silicon core electrons.« less

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

    NASA Astrophysics Data System (ADS)

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

    2017-05-01

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

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

    NASA Astrophysics Data System (ADS)

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

    2017-09-01

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

  13. DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center.

    PubMed

    Solano, Jesús Ramírez; Baños, Alejandro Trejo; Durán, Álvaro Miranda; Quiroz, Eliel Carvajal; Irisson, Miguel Cruz

    2017-09-26

    In the development of quantum computing and communications, improvements in materials capable of single photon emission are of great importance. Advances in single photon emission have been achieved experimentally by introducing nitrogen-vacancy (N-V) centers on diamond nanostructures. However, theoretical modeling of the anisotropic effects on the electronic properties of these materials is almost nonexistent. In this study, the electronic band structure and density of states of diamond nanowires with N-V defects were analyzed through first principles approach using the density functional theory and the supercell scheme. The nanowires were modeled on two growth directions [001] and [111]. All surface dangling bonds were passivated with hydrogen (H) atoms. The results show that the N-V introduces multiple trap states within the energy band gap of the diamond nanowire. The energy difference between these states is influenced by the growth direction of the nanowires, which could contribute to the emission of photons with different wavelengths. The presence of these trap states could reduce the recombination rate between the conduction and the valence band, thus favoring the single photon emission. Graphical abstract Diamond nanowires with nitrogen-vacancy centerᅟ.

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

    NASA Astrophysics Data System (ADS)

    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.

  15. Evidence for oxygen vacancies movement during wake-up in ferroelectric hafnium oxide

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Starschich, S.; Böttger, U.; Menzel, S.

    The wake-up effect which is observed in ferroelectric hafnium oxide is investigated in yttrium doped hafnium oxide prepared by chemical solution deposition. It can be shown that not the amount of cycles but the duration of the applied electrical field is essential for the wake-up. Temperature dependent wake-up cycling in a range of −160 °C to 100 °C reveals a strong temperature activation of the wake-up, which can be attributed to ion rearrangement during cycling. By using asymmetrical electrodes, resistive valence change mechanism switching can be observed coincident with ferroelectric switching. From the given results, it can be concluded that redistribution ofmore » oxygen vacancies is the origin of the wake-up effect.« less

  16. String Theory: exact solutions, marginal deformations and hyperbolic spaces

    NASA Astrophysics Data System (ADS)

    Orlando, Domenico

    2006-10-01

    This thesis is almost entirely devoted to studying string theory backgrounds characterized by simple geometrical and integrability properties. The archetype of this type of system is given by Wess-Zumino-Witten models, describing string propagation in a group manifold or, equivalently, a class of conformal field theories with current algebras. We study the moduli space of such models by using truly marginal deformations. Particular emphasis is placed on asymmetric deformations that, together with the CFT description, enjoy a very nice spacetime interpretation in terms of the underlying Lie algebra. Then we take a slight detour so to deal with off-shell systems. Using a renormalization-group approach we describe the relaxation towards the symmetrical equilibrium situation. In he final chapter we consider backgrounds with Ramond-Ramond field and in particular we analyze direct products of constant-curvature spaces and find solutions with hyperbolic spaces.

  17. Comment on the Exterior Solutions and Their Geometry in Scalar-Tensor Theories of Gravity

    NASA Astrophysics Data System (ADS)

    Tsuchida, T.; Watanabe, K.

    1999-01-01

    We study series of stationary solutions with asymptotic flatness properties in the Einstein-Maxwell-free scalar system because they are locally equivalent to the exterior solutions in some class of scalar-tensor theories of gravity. First, we classify spherical exterior solutions into two types of solutions, an apparently black hole type solution and an apparently worm hole type solution. The solutions contain three parameters, and we clarify their physical significance. Second, we reduce the field equations for the axisymmetric exterior solutions. We find that the reduced equations are partially the same as the Ernst equations. As simple examples, we derive new series of static, axisymmetric exterior solutions, which correspond to Voorhees's solutions. We then establish a non-trivial relation between the spherical exterior solutions and our new solutions. Finally, since null geodesics have conformally invariant properties, we study the local geometry of the exterior solutions by using the optical scalar equations and find some anomalous behavior of the null geodesics.

  18. Characterization of oxygen defects in diamond by means of density functional theory calculations

    NASA Astrophysics Data System (ADS)

    Thiering, Gergő; Gali, Adam

    2016-09-01

    Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce oxygen contamination in diamond, however, the incorporation of oxygen into diamond crystal and the nature of oxygen-related point defects are largely unknown. Oxygen may be potentially interesting as a source of quantum bits or it may interact with other point defects which are well established solid state qubits. Here we employ plane-wave supercell calculations within density functional theory, in order to characterize the electronic and magneto-optical properties of various oxygen-related defects. Besides the trivial single interstitial and substitutional oxygen defects we also consider their complexes with vacancies and hydrogen atoms. We find that oxygen defects are mostly electrically active and introduce highly correlated orbitals that pose a challenge for density functional theory modeling. Nevertheless, we are able to identify the fingerprints of substitutional oxygen defect, the oxygen-vacancy and oxygen-vacancy-hydrogen complexes in the electron paramagnetic resonance spectrum. We demonstrate that first principles calculations can predict the motional averaging of the electron paramagnetic resonance spectrum of defects that are subject to Jahn-Teller distortion. We show that the high-spin neutral oxygen-vacancy defect exhibits very fast nonradiative decay from its optical excited state that might hinder applying it as a qubit.

  19. Dual of the Janus solution: An interface conformal field theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Clark, A.B.; Karch, A.; Freedman, D.Z.

    2005-03-15

    We propose and study a specific gauge theory dual of the smooth, nonsupersymmetric (and apparently stable) Janus solution of Type IIB supergravity found in Bak et al. [J. High Energy Phys. 05 (2003) 072]. The dual field theory is N=4 SYM theory on two half-spaces separated by a planar interface with different coupling constants in each half-space. We assume that the position dependent coupling multiplies the operator L{sup '} which is the fourth descendent of the primary TrX{sup {l_brace}}{sup I}X{sup J{r_brace}} and closely related to the N=4 Lagrangian density. At the classical level supersymmetry is broken explicitly, but SO(3,2) conformalmore » symmetry is preserved. We use conformal perturbation theory to study various correlation functions to first and second order in the discontinuity of g{sub YM}{sup 2}, confirming quantum level conformal symmetry. Certain quantities such as the vacuum expectation value are protected to all orders in g{sub YM}{sup 2}N, and we find perfect agreement between the weak coupling value in the gauge theory and the strong coupling gravity result. SO(3,2) symmetry requires vanishing vacuum energy, =0, and this is confirmed in first order in the discontinuity.« less

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

    PubMed Central

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

    2017-01-01

    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. PMID:28796167

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

    PubMed

    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. Fe-vacancy and superconductivity in FeSe-based superconductors

    NASA Astrophysics Data System (ADS)

    Wang, C. H.; Chen, T. K.; Chang, C. C.; Lee, Y. C.; Wang, M. J.; Huang, K. C.; Wu, P. M.; Wu, M. K.

    2018-06-01

    This review summarizes recent advancements in FeSe and related systems. The FeSe and related superconductors are currently receiving considerable attention for the high Tcs observed and for many similar features to the high Tc cuprate superconductors. These similarities suggest that understanding the FeSe based compounds could potentially help our understanding of the cuprates. We shall first review the common features observed in the FeSe-based system. It was found that with a careful control of material synthesizing processes, numerous rich phases have been observed in the FeSe-based system. Detailed studies show that the Fe-vacancy ordered phases found in the FeSe based compounds, which are non-superconducting Mott insulators, are the parent compounds of the superconductors. Superconductivity emerges from the parent phases by disordering the Fe vacancy order, often by a simple annealing treatment. Recent high temperature X-ray diffraction experiments show that the degree of structural distortion associated with the disorder of Fe-vacancy is closely related to volume fraction of the superconductivity observed. These results suggest the strong lattice to spin coupling are important for the occurrence of superconductivity in FeSe based superconductors.

  3. 24 CFR 990.150 - Limited vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... shall pay operating subsidy for a limited number of vacant units under an ACC if the annualized vacancy... percent of the unit months under an ACC) for the period July 1, 2004, to June 30, 2005, and (2) Three... to five vacant units not to exceed 100 percent of the unit months under an ACC. For example, a PHA...

  4. 24 CFR 990.150 - Limited vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... shall pay operating subsidy for a limited number of vacant units under an ACC if the annualized vacancy... percent of the unit months under an ACC) for the period July 1, 2004, to June 30, 2005, and (2) Three... to five vacant units not to exceed 100 percent of the unit months under an ACC. For example, a PHA...

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

    NASA Astrophysics Data System (ADS)

    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.

  6. Effects of dilute substitutional solutes on interstitial carbon in α-Fe: Interactions and associated carbon diffusion from first-principles calculations

    NASA Astrophysics Data System (ADS)

    Liu, Peitao; Xing, Weiwei; Cheng, Xiyue; Li, Dianzhong; Li, Yiyi; Chen, Xing-Qiu

    2014-07-01

    By means of first-principles calculations coupled with the kinetic Monte Carlo simulations, we have systematically investigated the effects of dilute substitutional solutes on the behaviors of carbon in α-Fe. Our results uncover the following. (i) Without the Fe vacancy the interactions between most solutes and carbon are repulsive due to the strain relief, whereas Mn has a weak attractive interaction with its nearest-neighbor carbon due to the local ferromagnetic coupling effect. (ii) The presence of the Fe vacancy results in attractive interactions of all the solutes with carbon. In particular, the Mn-vacancy pair shows an exceptionally large binding energy of -0.81 eV with carbon. (iii) The alloying addition significantly impacts the atomic-scale concentration distributions and chemical potential of carbon in the Fe matrix. Among them, Mn and Cr increase the carbon chemical potential, whereas Al and Si reduce it. (iv) Within the dilute scale of the alloying solution, the solute concentration- and temperature-dependent carbon diffusivities demonstrate that Mn has a little impact on the carbon diffusion, whereas Cr (Al or Si) remarkably retards the carbon diffusion. Our results provide a certain implication for better understanding the experimental observations related with the carbon solubility limit, carbon microsegregation, and carbide precipitations in the ferritic steels.

  7. Energetics of charged metal clusters containing vacancies

    NASA Astrophysics Data System (ADS)

    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.

  8. Space-time slicing in Horndeski theories and its implications for non-singular bouncing solutions

    NASA Astrophysics Data System (ADS)

    Ijjas, Anna

    2018-02-01

    In this paper, we show how the proper choice of gauge is critical in analyzing the stability of non-singular cosmological bounce solutions based on Horndeski theories. We show that it is possible to construct non-singular cosmological bounce solutions with classically stable behavior for all modes with wavelengths above the Planck scale where: (a) the solution involves a stage of null-energy condition violation during which gravity is described by a modification of Einstein's general relativity; and (b) the solution reduces to Einstein gravity both before and after the null-energy condition violating stage. Similar considerations apply to galilean genesis scenarios.

  9. Comparison of shock structure solutions using independent continuum and kinetic theory approaches

    NASA Technical Reports Server (NTRS)

    Fiscko, Kurt A.; Chapman, Dean R.

    1988-01-01

    A vehicle traversing the atmosphere will experience flight regimes at high altitudes in which the thickness of a hypersonic shock wave is not small compared to the shock standoff distance from the hard body. When this occurs, it is essential to compute accurate flow field solutions within the shock structure. In this paper, one-dimensional shock structure is investigated for various monatomic gases from Mach 1.4 to Mach 35. Kinetic theory solutions are computed using the Direct Simulation Monte Carlo method. Steady-state solutions of the Navier-Stokes equations and of a slightly truncated form of the Burnett equations are determined by relaxation to a steady state of the time-dependent continuum equations. Monte Carlo results are in excellent agreement with published experimental data and are used as bases of comparison for continuum solutions. For a Maxwellian gas, the truncated Burnett equations are shown to produce far more accurate solutions of shock structure than the Navier-Stokes equations.

  10. Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations

    NASA Astrophysics Data System (ADS)

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

    2017-12-01

    Oxygen incorporation in nuclear fuel materials is an important issue deserving investigation due to its influence on thermophysical and structural properties. Even if there has been a renewed interest in thorium and thorium compounds in the last years, there is still not much research done on this topic. In this work, we study, by means of density functional theory calculations, the incorporation of oxygen in Th, ThC, and ThN. We analyze the electronic structure finding a characteristic peak to be attributed to oxygen incorporation. We also calculate incorporation and solution energies and obtain migration energies of oxygen through different paths finding that migration through vacancy sites is more energetically favorable than through interstitial ones.

  11. Oxygen vacancy formation characteristics in the bulk and across different surface terminations of La (1₋x)Sr xFe (1₋y)Co yO (3₋δ) perovskite oxides for CO 2 conversion

    DOE PAGES

    Maiti, Debtanu; Daza, Yolanda A.; Yung, Matthew M.; ...

    2016-03-07

    Density functional theory (DFT) based investigation of two parameters of prime interest -- oxygen vacancy and surface terminations along (100) and (110) planes -- has been conducted for La (1-x)Sr xFe(1-y)Co yO (3-more » $$\\delta$$) perovskite oxides in view of their application towards thermochemical carbon dioxide conversion reactions. The bulk oxygen vacancy formation energies for these mixed perovskite oxides are found to increase with increasing lanthanum and iron contents in the 'A' site and 'B' site, respectively. Surface terminations along (100) and (110) crystal planes are studied to probe their stability and their capabilities to accommodate surface oxygen vacancies. Amongst the various terminations, the oxygen-rich (110) surface and strontium-rich (100) surface are the most stable, while transition metal-rich terminations along (100) revealed preference towards the production of oxygen vacancies. The carbon dioxide adsorption strength, a key descriptor for CO 2 conversion reactions, is found to increase on oxygen vacant surfaces thus establishing the importance of oxygen vacancies in CO 2 conversion reactions. Amongst all the surface terminations, the lanthanum-oxygen terminated surface exhibited the strongest CO 2 adsorption strength. Finally, the theoretical prediction of the oxygen vacancy trends and the stability of the samples were corroborated by the temperature-programmed reduction and oxidation reactions and in situ XRD crystallography.« less

  12. Thermal stability of isolated and complexed Ga vacancies in GaN bulk crystals

    NASA Astrophysics Data System (ADS)

    Saarinen, K.; Suski, T.; Grzegory, I.; Look, D. C.

    2001-12-01

    We have applied positron annihilation spectroscopy to show that 2-MeV electron irradiation at 300 K creates primary Ga vacancies in GaN with an introduction rate of 1 cm-1. The Ga vacancies recover in long-range migration processes at 500-600 K with an estimated migration energy of 1.5 (2) eV. Since the native Ga vacancies in as-grown GaN survive up to much higher temperatures (1300-1500 K), we conclude that they are stabilized by forming complexes with oxygen impurities. The estimated binding energy of 2.2 (4) eV of such complexes is in good agreement with the results of theoretical calculations.

  13. Oxygen vacancy effect on dielectric and hysteretic properties of zigzag ferroelectric iron dioxide nanoribbon

    NASA Astrophysics Data System (ADS)

    Zriouel, S.; Taychour, B.; Yahyaoui, F. El; Drissi, L. B.

    2017-07-01

    Zigzag FeO2 nanoribbon defected by the removal of oxygen atoms is simulated using Monte Carlo simulations. All possible arrangements of positions and number of oxygen vacancy are investigated. Temperature dependence of polarization, dielectric susceptibility, internal energy, specific heat and dielectric hysteresis loops are all studied. Results show the presence of second order phase transition and Q - type behavior. Dielectric properties dependence on ribbon's edge, positions and number of oxygen vacancy are discussed in detail. Moreover, single and square hysteresis loops are observed whatever the number of oxygen vacancy in the system.

  14. Acetone-Assisted Oxygen Vacancy Diffusion on TiO2(110)

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Xia, Yaobiao; Zhang, Bo; Ye, Jingyun

    2012-10-18

    We have studied the dynamic relationship between acetone and bridge-bonded oxygen (Ob) vacancy (VO) defect sites on the TiO2(110)-1 × 1 surface using scanning tunneling microscopy (STM) and density function theory (DFT) calculations. We report an adsorbate-assisted VO diffusion mechanism. The STM images taken at 300 K show that acetone preferably adsorbs on the VO site and is mobile. The sequential isothermal STM images directly show that the mobile acetone effectively migrates the position of VO by a combination of two acetone diffusion channels: one is the diffusion along the Ob row and moving as an alkyl group, which healsmore » the initial VO; another is the diffusion from the Ob row to the fivecoordinated Ti4+ row and then moving along the Ti4+ row as an acetone, which leaves a VO behind. The calculated acetone diffusion barriers for the two channels are comparable and agree with experimental results.« less

  15. Formation of vacancy-impurity complexes in heavily Zn-doped InP

    NASA Astrophysics Data System (ADS)

    Slotte, J.; Saarinen, K.; Salmi, A.; Simula, S.; Aavikko, R.; Hautojärvi, P.

    2003-03-01

    Positron annihilation spectroscopy has been applied to observe the spontaneous formation of vacancy-type defects by annealing of heavily Zn-doped InP at 500 700 K. The defect is identified as the VP-Zn pair by detecting the annihilation of positrons with core electrons. We conclude that the defect is formed through a diffusion process; a phosphorus vacancy migrates until trapped by a Zn impurity and forms a negatively charged VP-Zn pair. The kinetics of the diffusion process is investigated by measuring the average positron lifetime as a function of annealing time and by fitting a diffusion model to the experimental results. We deduce a migration energy of 1.8±0.2 eV for the phosphorus vacancy. Our results explain both the presence of native VP-Zn pairs in Zn-doped InP and their disappearance in post-growth annealings.

  16. 32 CFR 901.18 - Appointment vacancy selection.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 32 National Defense 6 2010-07-01 2010-07-01 false Appointment vacancy selection. 901.18 Section 901.18 National Defense Department of Defense (Continued) DEPARTMENT OF THE AIR FORCE MILITARY... is offered to the first fully qualified nominee. (b) The principal competitive-alternate method. The...

  17. Vacancy-oxygen defects in p-type Si1-xGex

    NASA Astrophysics Data System (ADS)

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

    2014-10-01

    Oxygen-vacancy defects and, in particular, the VO pairs (known as A-centers) are common defects in silicon (Si) with a deleterious impact upon its properties. Although oxygen-vacancy defects have been extensively studied in Si there is far less information about their properties in p-type doped silicon germanium (Si1-xGex). Here, we use Fourier transform infrared spectroscopy to determine the production and evolution of oxygen-vacancy defects in p-type Si1-xGex. It was determined that the increase of Ge content affects the production and the annealing behavior of the VO defect as well as its conversion to the VO2 defect. In particular, both the VO production and the VO annealing temperature are reduced with the increase of Ge. The conversion ratio [VO2]/[VO] also decreases with the increase of x, although the ratios [VO3]/[VO2] and [VO4]/[VO3] show a tendency to increase for larger Ge contents. The results are discussed in view of recent experimental and theoretical studies in Si and Si1-xGex.

  18. Vacancy clustering and acceptor activation in nitrogen-implanted ZnO

    NASA Astrophysics Data System (ADS)

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

    2008-01-01

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

  19. Strain control of oxygen vacancies in epitaxial strontium cobaltite films

    DOE PAGES

    Jeen, Hyoung Jeen; Choi, Woo Seok; Reboredo, Fernando A.; ...

    2016-01-25

    In this study, the ability to manipulate oxygen anion defects rather than metal cations in complex oxides can facilitate creating new functionalities critical for emerging energy and device technologies. However, the difficulty in activating oxygen at reduced temperatures hinders the deliberate control of important defects, oxygen vacancies. Here, strontium cobaltite (SrCoO x) is used to demonstrate that epitaxial strain is a powerful tool for manipulating the oxygen vacancy concentration even under highly oxidizing environments and at annealing temperatures as low as 300 °C. By applying a small biaxial tensile strain (2%), the oxygen activation energy barrier decreases by ≈30%, resultingmore » in a tunable oxygen deficient steady-state under conditions that would normally fully oxidize unstrained cobaltite. These strain-induced changes in oxygen stoichiometry drive the cobaltite from a ferromagnetic metal towards an antiferromagnetic insulator. The ability to decouple the oxygen vacancy concentration from its typical dependence on the operational environment is useful for effectively designing oxides materials with a specific oxygen stoichiometry.« less

  20. Electrically tunable magnetic configuration on vacancy-doped GaSe monolayer

    NASA Astrophysics Data System (ADS)

    Tang, Weiqing; Ke, Congming; Fu, Mingming; Wu, Yaping; Zhang, Chunmiao; Lin, Wei; Lu, Shiqiang; Wu, Zhiming; Yang, Weihuang; Kang, Junyong

    2018-03-01

    Group-IIIA metal-monochalcogenides with the enticing properties have attracted tremendous attention across various scientific disciplines. With the aim to satisfy the multiple demands of device applications, here we report a design framework on GaSe monolayer in an effort to tune the electronic and magnetic properties through a dual modulation of vacancy doping and electric field. A half-metallicity with a 100% spin polarization is generated in a Ga vacancy doped GaSe monolayer due to the nonbonding 4p electronic orbital of the surrounding Se atoms. The stability of magnetic moment is found to be determined by the direction of applied electric field. A switchable magnetic configuration in Ga vacancy doped GaSe monolayer is achieved under a critical electric field of 0.6 V/Å. Electric field induces redistribution of the electronic states. Finally, charge transfers are found to be responsible for the controllable magnetic structure in this system. The magnetic modulation on GaSe monolayer in this work offers some references for the design and fabrication of tunable two-dimensional spintronic device.

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

    PubMed

    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.

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

    PubMed Central

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

    2016-01-01

    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. PMID:28774067

  3. Bosonic Loop Diagrams as Perturbative Solutions of the Classical Field Equations in ϕ4-Theory

    NASA Astrophysics Data System (ADS)

    Finster, Felix; Tolksdorf, Jürgen

    2012-05-01

    Solutions of the classical ϕ4-theory in Minkowski space-time are analyzed in a perturbation expansion in the nonlinearity. Using the language of Feynman diagrams, the solution of the Cauchy problem is expressed in terms of tree diagrams which involve the retarded Green's function and have one outgoing leg. In order to obtain general tree diagrams, we set up a "classical measurement process" in which a virtual observer of a scattering experiment modifies the field and detects suitable energy differences. By adding a classical stochastic background field, we even obtain all loop diagrams. The expansions are compared with the standard Feynman diagrams of the corresponding quantum field theory.

  4. Cation vacancies and electrical compensation in Sb-doped thin-film SnO2 and ZnO

    NASA Astrophysics Data System (ADS)

    Korhonen, E.; Prozheeva, V.; Tuomisto, F.; Bierwagen, O.; Speck, J. S.; White, M. E.; Galazka, Z.; Liu, H.; Izyumskaya, N.; Avrutin, V.; Özgür, Ü.; Morkoç, H.

    2015-02-01

    We present positron annihilation results on Sb-doped SnO2 and ZnO thin films. The vacancy types and the effect of vacancies on the electrical properties of these intrinsically n-type transparent semiconducting oxides are studied. We find that in both materials low and moderate Sb-doping leads to formation of vacancy clusters of variable sizes. However, at high doping levels cation vacancy defects dominate the positron annihilation signal. These defects, when at sufficient concentrations, can efficiently compensate the n-type doping produced by Sb. This is the case in ZnO, but in SnO2 the concentrations appear too low to cause significant compensation.

  5. Ab initio study of the effect of vacancies on the thermal conductivity of boron arsenide

    NASA Astrophysics Data System (ADS)

    Protik, Nakib Haider; Carrete, Jesús; Katcho, Nebil A.; Mingo, Natalio; Broido, David

    2016-07-01

    Using a first principles theoretical approach, we show that vacancies give anomalously strong suppression of the lattice thermal conductivity κ of cubic Boron arsenide (BAs), which has recently been predicted to have an exceptionally high κ . This effect is tied to the unusually large phonon lifetimes in BAs and results in a stronger reduction in the BAs κ than occurs in diamond. The large changes in bonding around vacancies cannot be accurately captured using standard perturbative methods and are instead treated here using an ab initio Green function approach. As and B vacancies are found to have similar effects on κ . In contrast, we show that commonly used mass disorder models for vacancies fail for large mass ratio compounds such as BAs, incorrectly predicting much stronger (weaker) phonon scattering when the vacancy is on the heavy (light) atom site. The quantitative treatment given here contributes to fundamental understanding of the effect of point defects on thermal transport in solids and provides guidance to synthesis efforts to grow high quality BAs.

  6. Effects of Vacancy Concentration and Temperature on Mechanical Properties of Single-Crystal γ-TiAl Based on Molecular Dynamics Simulation

    NASA Astrophysics Data System (ADS)

    Ruicheng, Feng; Hui, Cao; Haiyan, Li; Zhiyuan, Rui; Changfeng, Yan

    2018-01-01

    Molecular dynamics simulation is used to analyze tensile strength and elastic modulus under different temperatures and vacancy concentrations. The effects of temperature and vacancy concentration on the mechanical properties of γ-TiAl alloy are investigated. The results show that the ultimate stress, ultimate strain and elastic modulus decrease nonlinearly with increasing temperature and vacancy concentration. As the temperature increases, the plastic of material is reinforced. The influence of temperature on strength and elastic modulus is larger than that of vacancy concentration. The evolution process of vacancy could be observed clearly. Furthermore, vacancies with different concentrations develop into voids first as a function of external forces or other factors, micro cracks evolve from those voids, those micro cracks then converge to a macro crack, and fracture will finally occur. The vacancy evolution process cannot be observed clearly owing to the thermal motion of atoms at high temperature. In addition, potential energy is affected by both temperature and vacancy concentration.

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

    PubMed Central

    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

  8. Bohm-criterion approximation versus optimal matched solution for a cylindrical probe in radial-motion theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Din, Alif

    2016-08-15

    The theory of positive-ion collection by a probe immersed in a low-pressure plasma was reviewed and extended by Allen et al. [Proc. Phys. Soc. 70, 297 (1957)]. The numerical computations for cylindrical and spherical probes in a sheath region were presented by F. F. Chen [J. Nucl. Energy C 7, 41 (1965)]. Here, in this paper, the sheath and presheath solutions for a cylindrical probe are matched through a numerical matching procedure to yield “matched” potential profile or “M solution.” The solution based on the Bohm criterion approach “B solution” is discussed for this particular problem. The comparison of cylindricalmore » probe characteristics obtained from the correct potential profile (M solution) and the approximated Bohm-criterion approach are different. This raises questions about the correctness of cylindrical probe theories relying only on the Bohm-criterion approach. Also the comparison between theoretical and experimental ion current characteristics shows that in an argon plasma the ions motion towards the probe is almost radial.« less

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

    NASA Astrophysics Data System (ADS)

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

    2009-12-01

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

  10. Bending analysis of a general cross-ply laminate using 3D elasticity solution and layerwise theory

    NASA Astrophysics Data System (ADS)

    Yazdani Sarvestani, H.; Naghashpour, A.; Heidari-Rarani, M.

    2015-12-01

    In this study, the analytical solution of interlaminar stresses near the free edges of a general (symmetric and unsymmetric layups) cross-ply composite laminate subjected to pure bending loading is presented based on Reddy's layerwise theory (LWT) for the first time. First, the reduced form of displacement field is obtained for a general cross-ply composite laminate subjected to a bending moment by elasticity theory. Then, first-order shear deformation theory of plates and LWT is utilized to determine the global and local deformation parameters appearing in the displacement fields, respectively. One of the main advantages of the developed solution based on the LWT is exact prediction of interlaminar stresses at the boundary layer regions. To show the accuracy of this solution, three-dimensional elasticity bending problem of a laminated composite is solved for special set of boundary conditions as well. Finally, LWT results are presented for edge-effect problems of several symmetric and unsymmetric cross-ply laminates under the bending moment. The obtained results indicate high stress gradients of interlaminar stresses near the edges of laminates.

  11. Size Dependence of Doping by a Vacancy Formation Reaction in Copper Sulfide Nanocrystals

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Elimelech, Orian; Liu, Jing; Plonka, Anna M.

    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 sizedmore » 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.« less

  12. Turnover and vacancy rates for registered nurses: do local labor market factors matter?

    PubMed

    Rondeau, Kent V; Williams, Eric S; Wagar, Terry H

    2008-01-01

    Turnover of nursing staff is a significant issue affecting health care cost, quality, and access. In recent years, a worldwide shortage of skilled nurses has resulted in sharply higher vacancy rates for registered nurses in many health care organizations. Much research has focused on the individual, group, and organizational determinants of turnover. Labor market factors have also been suggested as important contributors to turnover and vacancy rates but have received limited attention by scholars. This study proposes and tests a conceptual model showing the relationships of organization-market fit and three local labor market factors with organizational turnover and vacancy rates. The model is tested using ordinary least squares regression with data collected from 713 Canadian hospitals and nursing homes. Results suggest that, although modest in their impact, labor market and the organization-market fit factors do make significant yet differential contributions to turnover and vacancy rates for registered nurses. Knowledge of labor market factors can substantially shape an effective campaign to recruit and retain nurses. This is particularly true for employers who are perceived to be "employers-of-choice."

  13. Experimental evidence of Ga-vacancy induced room temperature ferromagnetic behavior in GaN films

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Roul, Basanta; Kumar, Mahesh; Central Research Laboratory, Bharat Electronics, Bangalore 560013

    We have grown Ga deficient GaN epitaxial films on (0001) sapphire substrate by plasma-assisted molecular beam epitaxy and report the experimental evidence of room temperature ferromagnetic behavior. The observed yellow emission peak in room temperature photoluminescence spectra and the peak positioning at 300 cm{sup -1} in Raman spectra confirms the existence of Ga vacancies. The x-ray photoelectron spectroscopic measurements further confirmed the formation of Ga vacancies; since the N/Ga is found to be >1. The ferromagnetism is believed to originate from the polarization of the unpaired 2p electrons of N surrounding the Ga vacancy.

  14. Direct perturbation theory for the dark soliton solution to the nonlinear Schrödinger equation with normal dispersion.

    PubMed

    Yu, Jia-Lu; Yang, Chun-Nuan; Cai, Hao; Huang, Nian-Ning

    2007-04-01

    After finding the basic solutions of the linearized nonlinear Schrödinger equation by the method of separation of variables, the perturbation theory for the dark soliton solution is constructed by linear Green's function theory. In application to the self-induced Raman scattering, the adiabatic corrections to the soliton's parameters are obtained and the remaining correction term is given as a pure integral with respect to the continuous spectral parameter.

  15. First principles molecular dynamics study of nitrogen vacancy complexes in boronitrene

    NASA Astrophysics Data System (ADS)

    Ukpong, A. M.; Chetty, N.

    2012-07-01

    We present the results of first principles molecular dynamics simulations of nitrogen vacancy complexes in monolayer hexagonal boron nitride. The threshold for local structure reconstruction is found to be sensitive to the presence of a substitutional carbon impurity. We show that activated nitrogen dynamics triggers the annihilation of defects in the layer through formation of Stone-Wales-type structures. The lowest energy state of nitrogen vacancy complexes is negatively charged and spin polarized. Using the divacancy complex, we show that their formation induces spontaneous magnetic moments, which is tunable by electron or hole injection. The Fermi level s-resonant defect state is identified as a unique signature of the ground state of the divacancy complex. Due to their ability to enhance structural cohesion, only the divacancy and the nitrogen vacancy carbon-antisite complexes are able to suppress the Fermi level resonant defect state to open a gap between the conduction and valence bands.

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

    NASA Astrophysics Data System (ADS)

    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.

  17. Static solutions with nontrivial boundaries for the Einstein-Gauss-Bonnet theory in vacuum

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Dotti, Gustavo; Instituto de Fisica Enrique Gaviola, CONICET, Cordoba; Oliva, Julio

    2010-07-15

    The classification of a certain class of static solutions for the Einstein-Gauss-Bonnet theory in vacuum is performed in d{>=}5 dimensions. The class of metrics under consideration is such that the spacelike section is a warped product of the real line and an arbitrary base manifold. It is shown that for a generic value of the Gauss-Bonnet coupling, the base manifold must be necessarily Einstein, with an additional restriction on its Weyl tensor for d>5. The boundary admits a wider class of geometries only in the special case when the Gauss-Bonnet coupling is such that the theory admits a unique maximallymore » symmetric solution. The additional freedom in the boundary metric enlarges the class of allowed geometries in the bulk, which are classified within three main branches, containing new black holes and wormholes in vacuum.« less

  18. Quantum Field Theory in Two Dimensions: Light-front Versus Space-like Solutions

    NASA Astrophysics Data System (ADS)

    Martinovic̆, L'ubomír

    2017-07-01

    A few non-perturbative topics of quantum field theory in D=1+1 are studied in both the conventional (SL) and light-front (LF) versions. First, we give a concise review of the recently proposed quantization of the two-dimensional massless LF fields. The LF version of bosonization follows in a simple and natural way including the bosonized form of the Thirring model. As a further application, we demonstrate the closeness of the 2D massless LF quantum fields to conformal field theory (CFT). We calculate several correlation functions including those between the components of the LF energy-momentum tensor and derive the LF version of the Virasoro algebra. Using the Euclidean time variable, we can immediately transform calculated quantities to the (anti)holomorphic form. The results found are in agreement with those from CFT. Finally, we show that the proposed framework provides us with the elements needed for an independent LF study of exactly solvable models. We compute the non-perturbative correlation functions from the exact operator solution of the LF Thirring model and compare it to the analogous results in the SL theory. While the vacuum effects are automatically taken into account in the LF case, the non-trivial vacuum structure has to be incorported by an explicit diagonalization of the SL Hamiltonians, to obtain the equivalently complete solution.

  19. Fluctuation solution theory of pure fluids

    NASA Astrophysics Data System (ADS)

    Ploetz, Elizabeth A.; Pallewela, Gayani N.; Smith, Paul E.

    2017-03-01

    Fluctuation Solution Theory (FST) provides an alternative view of fluid thermodynamics in terms of pair fluctuations in the particle number and excess energy observed for an equivalent open system. Here we extend the FST approach to provide a series of triplet and quadruplet particle and excess energy fluctuations that can also be used to help understand the behavior of fluids. The fluctuations for the gas, liquid, and supercritical regions of three fluids (H2O, CO2, and SF6) are then determined from accurate equations of state. Many of the fluctuating quantities change sign on moving from the gas to liquid phase and, therefore, we argue that the fluctuations can be used to characterize gas and liquid behavior. Further analysis provides an approach to isolate contributions to the excess energy fluctuations arising from just the intermolecular interactions and also indicates that the triplet and quadruplet particle fluctuations are related to the pair particle fluctuations by a simple power law for large regions of the phase diagram away from the critical point.

  20. The Electronic Properties of O-Doped Pure and Sulfur Vacancy-Defect Monolayer WS₂: A First-Principles Study.

    PubMed

    Wang, Weidong; Bai, Liwen; Yang, Chenguang; Fan, Kangqi; Xie, Yong; Li, Minglin

    2018-01-31

    Based on the density functional theory (DFT), the electronic properties of O-doped pure and sulfur vacancy-defect monolayer WS₂ are investigated by using the first-principles method. For the O-doped pure monolayer WS₂, four sizes (2 × 2 × 1, 3 × 3 × 1, 4 × 4 × 1 and 5 × 5 × 1) of supercell are discussed to probe the effects of O doping concentration on the electronic structure. For the 2 × 2 × 1 supercell with 12.5% O doping concentration, the band gap of O-doped pure WS₂ is reduced by 8.9% displaying an indirect band gap. The band gaps in 3 × 3 × 1 and 4 × 4 × 1 supercells are both opened to some extent, respectively, for 5.55% and 3.13% O doping concentrations, while the band gap in 5 × 5 × 1 supercell with 2.0% O doping concentration is quite close to that of the pure monolayer WS₂. Then, two typical point defects, including sulfur single-vacancy (V S ) and sulfur divacancy (V 2S ), are introduced to probe the influences of O doping on the electronic properties of WS₂ monolayers. The observations from DFT calculations show that O doping can broaden the band gap of monolayer WS₂ with V S defect to a certain degree, but weaken the band gap of monolayer WS₂ with V 2S defect. Doping O element into either pure or sulfur vacancy-defect monolayer WS₂ cannot change their band gaps significantly, however, it still can be regarded as a potential method to slightly tune the electronic properties of monolayer WS₂.

  1. An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB6

    NASA Astrophysics Data System (ADS)

    Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam; McQueen, Tyrel M.; Rosa, Priscila F. S.; Fisk, Zachary; Drichko, Natalia

    2018-05-01

    A necessary element for the predicted topological state in Kondo insulator SmB6 is the hybridization gap which opens in this compound at low temperatures. In this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. At the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity is enhanced.

  2. The application of Green's theorem to the solution of boundary-value problems in linearized supersonic wing theory

    NASA Technical Reports Server (NTRS)

    Heaslet, Max A; Lomax, Harvard

    1950-01-01

    Following the introduction of the linearized partial differential equation for nonsteady three-dimensional compressible flow, general methods of solution are given for the two and three-dimensional steady-state and two-dimensional unsteady-state equations. It is also pointed out that, in the absence of thickness effects, linear theory yields solutions consistent with the assumptions made when applied to lifting-surface problems for swept-back plan forms at sonic speeds. The solutions of the particular equations are determined in all cases by means of Green's theorem, and thus depend on the use of Green's equivalent layer of sources, sinks, and doublets. Improper integrals in the supersonic theory are treated by means of Hadamard's "finite part" technique.

  3. Similarity-transformed perturbation theory on top of truncated local coupled cluster solutions: Theory and applications to intermolecular interactions

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Azar, Richard Julian, E-mail: julianazar2323@berkeley.edu; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu

    2015-05-28

    Your correspondents develop and apply fully nonorthogonal, local-reference perturbation theories describing non-covalent interactions. Our formulations are based on a Löwdin partitioning of the similarity-transformed Hamiltonian into a zeroth-order intramonomer piece (taking local CCSD solutions as its zeroth-order eigenfunction) plus a first-order piece coupling the fragments. If considerations are limited to a single molecule, the proposed intermolecular similarity-transformed perturbation theory represents a frozen-orbital variant of the “(2)”-type theories shown to be competitive with CCSD(T) and of similar cost if all terms are retained. Different restrictions on the zeroth- and first-order amplitudes are explored in the context of large-computation tractability and elucidationmore » of non-local effects in the space of singles and doubles. To accurately approximate CCSD intermolecular interaction energies, a quadratically growing number of variables must be included at zeroth-order.« less

  4. Transport properties in dilute UN (X ) solid solutions (X =Xe ,Kr )

    NASA Astrophysics Data System (ADS)

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

    2016-11-01

    Uranium nitride (UN) is a candidate fuel for current GEN III fission reactors, for which it is investigated as an accident-tolerant fuel, as well as for future GEN IV reactors. In this study, we investigate the kinetic properties of gas fission products (Xe and Kr) in UN. Binding and migration energies are obtained using density functional theory, with an added Hubbard correlation to model f electrons, and the occupation matrix control scheme to avoid metastable states. These energies are then used as input for the self-consistent mean field method which enables to determine transport coefficients for vacancy-mediated diffusion of Xe and Kr on the U sublattice. The magnetic ordering of the UN structure is explicitly taken into account, for both energetic and transport properties. Solute diffusivities are compared with experimental measurements and the effect of various parameters on the theoretical model is carefully investigated. We find that kinetic correlations are very strong in this system, and that despite atomic migration anisotropy, macroscopic solute diffusivities show limited anisotropy. Our model indicates that the discrepancy between experimental measurements probably results from different irradiation conditions, and hence different defect concentrations.

  5. Effect of annealing ambience on the formation of surface/bulk oxygen vacancies in TiO2 for photocatalytic hydrogen evolution

    NASA Astrophysics Data System (ADS)

    Hou, Lili; Zhang, Min; Guan, Zhongjie; Li, Qiuye; Yang, Jianjun

    2018-01-01

    The surface and bulk oxygen vacancy have a prominent effect on the photocatalytic performance of TiO2. In this study, TiO2 possessing different types and concentration of oxygen vacancies were prepared by annealing nanotube titanic acid (NTA) at various temperatures in air or vacuum atmosphere. TiO2 with the unitary bulk single-electron-trapped oxygen vacancies (SETOVs) formed when NTA were calcined in air. Whereas, TiO2 with both bulk and surface oxygen vacancies were obtained when NTA were annealed in vacuum. The series of TiO2 with different oxygen vacancies were systematically characterized by TEM, XRD, PL, XPS, ESR, and TGA. The PL and ESR analysis verified that surface oxygen vacancies and more bulk oxygen vacancies could form in vacuum atmosphere. Surface oxygen vacancies can trap electron and hinder the recombination of photo-generated charges, while bulk SETOVs act as the recombination center. The surface or bulk oxygen vacancies attributed different roles on the photo-absorbance and activity, leading that the sample of NTA-A400 displayed higher hydrogen evolution rate under UV light, whereas NTA-V400 displayed higher hydrogen evolution rate under visible light because bulk SETOVs can improve visible light absorption because sub-band formed by bulk SETOVs prompted the secondary transition of electron excited.

  6. Black-hole solutions with scalar hair in Einstein-scalar-Gauss-Bonnet theories

    NASA Astrophysics Data System (ADS)

    Antoniou, G.; Bakopoulos, A.; Kanti, P.

    2018-04-01

    In the context of the Einstein-scalar-Gauss-Bonnet theory, with a general coupling function between the scalar field and the quadratic Gauss-Bonnet term, we investigate the existence of regular black-hole solutions with scalar hair. Based on a previous theoretical analysis, which studied the evasion of the old and novel no-hair theorems, we consider a variety of forms for the coupling function (exponential, even and odd polynomial, inverse polynomial, and logarithmic) that, in conjunction with the profile of the scalar field, satisfy a basic constraint. Our numerical analysis then always leads to families of regular, asymptotically flat black-hole solutions with nontrivial scalar hair. The solution for the scalar field and the profile of the corresponding energy-momentum tensor, depending on the value of the coupling constant, may exhibit a nonmonotonic behavior, an unusual feature that highlights the limitations of the existing no-hair theorems. We also determine and study in detail the scalar charge, horizon area, and entropy of our solutions.

  7. Kinetics versus thermodynamics in materials modeling: The case of the di-vacancy in iron

    NASA Astrophysics Data System (ADS)

    Djurabekova, F.; Malerba, L.; Pasianot, R. C.; Olsson, P.; Nordlund, K.

    2010-07-01

    Monte Carlo models are widely used for the study of microstructural and microchemical evolution of materials under irradiation. However, they often link explicitly the relevant activation energies to the energy difference between local equilibrium states. We provide a simple example (di-vacancy migration in iron) in which a rigorous activation energy calculation, by means of both empirical interatomic potentials and density functional theory methods, clearly shows that such a link is not granted, revealing a migration mechanism that a thermodynamics-linked activation energy model cannot predict. Such a mechanism is, however, fully consistent with thermodynamics. This example emphasizes the importance of basing Monte Carlo methods on models where the activation energies are rigorously calculated, rather than deduced from widespread heuristic equations.

  8. Existence of topological multi-string solutions in Abelian gauge field theories

    NASA Astrophysics Data System (ADS)

    Han, Jongmin; Sohn, Juhee

    2017-11-01

    In this paper, we consider a general form of self-dual equations arising from Abelian gauge field theories coupled with the Einstein equations. By applying the super/subsolution method, we prove that topological multi-string solutions exist for any coupling constant, which improves previously known results. We provide two examples for application: the self-dual Einstein-Maxwell-Higgs model and the gravitational Maxwell gauged O(3) sigma model.

  9. Oxygen vacancy induces self-doping effect and metalloid LSPR in non-stoichiometric tungsten suboxide synergistically contributing to the enhanced photoelectrocatalytic performance of WO3-x/TiO2-x heterojunction.

    PubMed

    Huang, Weicheng; Wang, Jinxin; Bian, Lang; Zhao, Chaoyue; Liu, Danqing; Guo, Chongshen; Yang, Bin; Cao, Wenwu

    2018-06-27

    A WO3-x/TiO2-x nanotube array (NTA) heterojunction photoanode was strategically designed to improve photoelectrocatalytic (PEC) performance by establishing a synergistic vacancy-induced self-doping effect and localized surface plasmon resonance (LSPR) effect of metalloid non-stoichiometric tungsten suboxide. The WO3-x/TiO2-x NTA heterojunction photoanode was synthesized through a successive process of anodic oxidation to form TiO2 nanotube arrays, magnetron sputtering to deposit metalloid WO3-x, and post-hydrogen reduction to engender oxygen vacancy in TiO2-x as well as crystallization. On the merits of such a synergistic effect, WO3-x/TiO2-x shows higher light-harvesting ability, stronger photocurrent response, and resultant improved photoelectrocatalytic performance than the contrast of WO3-x/TiO2, WO3/TiO2 and TiO2, confirming the importance of oxygen vacancies in improving PEC performance. Theoretical calculation based on density functional theory was applied to investigate the electronic structural features of samples and reveal how the oxygen vacancy determines the optical property. The carrier density tuning mechanism and charge transfer model were considered to be associated with the synergistic effect of self-doping and metalloid LSPR effect in the WO3-x/TiO2-x NTA.

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

    ERIC Educational Resources Information Center

    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…

  11. Graph Theory and Ion and Molecular Aggregation in Aqueous Solutions

    NASA Astrophysics Data System (ADS)

    Choi, Jun-Ho; Lee, Hochan; Choi, Hyung Ran; Cho, Minhaeng

    2018-04-01

    In molecular and cellular biology, dissolved ions and molecules have decisive effects on chemical and biological reactions, conformational stabilities, and functions of small to large biomolecules. Despite major efforts, the current state of understanding of the effects of specific ions, osmolytes, and bioprotecting sugars on the structure and dynamics of water H-bonding networks and proteins is not yet satisfactory. Recently, to gain deeper insight into this subject, we studied various aggregation processes of ions and molecules in high-concentration salt, osmolyte, and sugar solutions with time-resolved vibrational spectroscopy and molecular dynamics simulation methods. It turns out that ions (or solute molecules) have a strong propensity to self-assemble into large and polydisperse aggregates that affect both local and long-range water H-bonding structures. In particular, we have shown that graph-theoretical approaches can be used to elucidate morphological characteristics of large aggregates in various aqueous salt, osmolyte, and sugar solutions. When ion and molecular aggregates in such aqueous solutions are treated as graphs, a variety of graph-theoretical properties, such as graph spectrum, degree distribution, clustering coefficient, minimum path length, and graph entropy, can be directly calculated by considering an ensemble of configurations taken from molecular dynamics trajectories. Here we show percolating behavior exhibited by ion and molecular aggregates upon increase in solute concentration in high solute concentrations and discuss compelling evidence of the isomorphic relation between percolation transitions of ion and molecular aggregates and water H-bonding networks. We anticipate that the combination of graph theory and molecular dynamics simulation methods will be of exceptional use in achieving a deeper understanding of the fundamental physical chemistry of dissolution and in describing the interplay between the self-aggregation of solute

  12. Graph Theory and Ion and Molecular Aggregation in Aqueous Solutions.

    PubMed

    Choi, Jun-Ho; Lee, Hochan; Choi, Hyung Ran; Cho, Minhaeng

    2018-04-20

    In molecular and cellular biology, dissolved ions and molecules have decisive effects on chemical and biological reactions, conformational stabilities, and functions of small to large biomolecules. Despite major efforts, the current state of understanding of the effects of specific ions, osmolytes, and bioprotecting sugars on the structure and dynamics of water H-bonding networks and proteins is not yet satisfactory. Recently, to gain deeper insight into this subject, we studied various aggregation processes of ions and molecules in high-concentration salt, osmolyte, and sugar solutions with time-resolved vibrational spectroscopy and molecular dynamics simulation methods. It turns out that ions (or solute molecules) have a strong propensity to self-assemble into large and polydisperse aggregates that affect both local and long-range water H-bonding structures. In particular, we have shown that graph-theoretical approaches can be used to elucidate morphological characteristics of large aggregates in various aqueous salt, osmolyte, and sugar solutions. When ion and molecular aggregates in such aqueous solutions are treated as graphs, a variety of graph-theoretical properties, such as graph spectrum, degree distribution, clustering coefficient, minimum path length, and graph entropy, can be directly calculated by considering an ensemble of configurations taken from molecular dynamics trajectories. Here we show percolating behavior exhibited by ion and molecular aggregates upon increase in solute concentration in high solute concentrations and discuss compelling evidence of the isomorphic relation between percolation transitions of ion and molecular aggregates and water H-bonding networks. We anticipate that the combination of graph theory and molecular dynamics simulation methods will be of exceptional use in achieving a deeper understanding of the fundamental physical chemistry of dissolution and in describing the interplay between the self-aggregation of solute

  13. Low-temperature solution-processed hydrogen molybdenum and vanadium bronzes for an efficient hole-transport layer in organic electronics.

    PubMed

    Xie, Fengxian; Choy, Wallace C H; Wang, Chuandao; Li, Xinchen; Zhang, Shaoqing; Hou, Jianhui

    2013-04-11

    A simple one-step method is reported to synthesize low-temperature solution-processed transition metal oxides (TMOs) of molybdenum oxide and vanadium oxide with oxygen vacancies for a good hole-transport layer (HTL). The oxygen vacancy plays an essential role for TMOs when they are employed as HTLs: TMO films with excess oxygen are highly undesirable for their application in organic electronics. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Successive phase transitions and kink solutions in Φ⁸, Φ¹⁰, and Φ¹² field theories

    DOE PAGES

    Khare, Avinash; Christov, Ivan C.; Saxena, Avadh

    2014-08-27

    We obtain exact solutions for kinks in Φ⁸, Φ¹⁰, and Φ¹² field theories with degenerate minima, which can describe a second-order phase transition followed by a first-order one, a succession of two first-order phase transitions and a second-order phase transition followed by two first-order phase transitions, respectively. Such phase transitions are known to occur in ferroelastic and ferroelectric crystals and in meson physics. In particular, we find that the higher-order field theories have kink solutions with algebraically-decaying tails and also asymmetric cases with mixed exponential-algebraic tail decay, unlike the lower-order Φ⁴ and Φ⁶ theories. Additionally, we construct distinct kinks withmore » equal energies in all three field theories considered, and we show the co-existence of up to three distinct kinks (for a Φ¹² potential with six degenerate minima). We also summarize phonon dispersion relations for these systems, showing that the higher-order field theories have specific cases in which only nonlinear phonons are allowed. For the Φ¹⁰ field theory, which is a quasi-exactly solvable (QES) model akin to Φ⁶, we are also able to obtain three analytical solutions for the classical free energy as well as the probability distribution function in the thermodynamic limit.« less

  15. An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB 6

    DOE PAGES

    Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam; ...

    2017-11-22

    A necessary element for the predicted topological state in Kondo insulator SmB 6 is the hybridization gap which opens in this compound at low temperatures. Here, in this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. Lastly, at the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity ismore » enhanced.« less

  16. An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB 6

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam

    A necessary element for the predicted topological state in Kondo insulator SmB 6 is the hybridization gap which opens in this compound at low temperatures. Here, in this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. Lastly, at the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity ismore » enhanced.« less

  17. 24 CFR 882.411 - Payments for vacancies.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... within 15 days of the effective date of the Contract, the Owner will be entitled to housing assistance... 60 days from the effective date of the Contract, provided that the Owner (1) has complied with §§ 882...) of this section unless the Owner: (i) Immediately upon learning of the vacancy, has notified the PHA...

  18. 24 CFR 882.411 - Payments for vacancies.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... within 15 days of the effective date of the Contract, the Owner will be entitled to housing assistance... 60 days from the effective date of the Contract, provided that the Owner (1) has complied with §§ 882...) of this section unless the Owner: (i) Immediately upon learning of the vacancy, has notified the PHA...

  19. 24 CFR 882.411 - Payments for vacancies.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... within 15 days of the effective date of the Contract, the Owner will be entitled to housing assistance... 60 days from the effective date of the Contract, provided that the Owner (1) has complied with §§ 882...) of this section unless the Owner: (i) Immediately upon learning of the vacancy, has notified the PHA...

  20. 24 CFR 882.411 - Payments for vacancies.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... within 15 days of the effective date of the Contract, the Owner will be entitled to housing assistance... 60 days from the effective date of the Contract, provided that the Owner (1) has complied with §§ 882...) of this section unless the Owner: (i) Immediately upon learning of the vacancy, has notified the PHA...

  1. 24 CFR 882.411 - Payments for vacancies.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... within 15 days of the effective date of the Contract, the Owner will be entitled to housing assistance... 60 days from the effective date of the Contract, provided that the Owner (1) has complied with §§ 882...) of this section unless the Owner: (i) Immediately upon learning of the vacancy, has notified the PHA...

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

    NASA Astrophysics Data System (ADS)

    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.

  3. Dual Vacancies: An Effective Strategy Realizing Synergistic Optimization of Thermoelectric Property in BiCuSeO.

    PubMed

    Li, Zhou; Xiao, Chong; Fan, Shaojuan; Deng, Yu; Zhang, Wenshuai; Ye, Bangjiao; Xie, Yi

    2015-05-27

    Vacancy is a very important class of phonon scattering center to reduce thermal conductivity for the development of high efficient thermoelectric materials. However, conventional monovacancy may also act as an electron or hole acceptor, thereby modifying the electrical transport properties and even worsening the thermoelectric performance. This issue urges us to create new types of vacancies that scatter phonons effectively while not deteriorating the electrical transport. Herein, taking BiCuSeO as an example, we first reported the successful synergistic optimization of electrical and thermal parameters through Bi/Cu dual vacancies. As expected, as compared to its pristine and monovacancy samples, these dual vacancies further increase the phonon scattering, which results in an ultra low thermal conductivity of 0.37 W m(-1) K(-1) at 750 K. Most importantly, the clear-cut evidence in positron annihilation unambiguously confirms the interlayer charge transfer between these Bi/Cu dual vacancies, which results in the significant increase of electrical conductivity with relatively high Seebeck coefficient. As a result, BiCuSeO with Bi/Cu dual vacancies shows a high ZT value of 0.84 at 750 K, which is superior to that of its native sample and monovacancies-dominant counterparts. These findings undoubtedly elucidate a new strategy and direction for rational design of high performance thermoelectric materials.

  4. Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kolluri, Kedarnath; Martinez Saez, Enrique; Uberuaga, Blas Pedro

    Interfaces, grain boundaries, and dislocations are known to have significant impact on the transport properties of materials. Even so, it is still not clear how the structure of interfaces influences the mobility and concentration of carriers that are responsible for transport. Using low angle twist grain boundaries in MgO as a model system, we examine the structural and kinetic properties of vacancies. These boundaries are characterized by a network of screw dislocations. Vacancies of both types, Mg and O, are strongly attracted to the dislocation network, residing preferentially at the misfit dislocation intersections (MDIs). However, the vacancies can lower theirmore » energy by splitting into two parts, which then repel each other along the dislocation line between two MDIs, further lowering their energy. This dissociated structure has important consequences for transport, as the free energy of the dissociated vacancies decreases with decreasing twist angle, leading to an increase in the net migration barrier for diffusion as revealed by molecular dynamics simulations. Similar behavior is observed in BaO and NaCl, highlighting the generality of the behavior. Finally, we analyze the structure of the dissociated vacancies as a pair of jogs on the dislocation and construct a model containing electrostatic and elastic contributions that qualitatively describe the energetics of the dissociated vacancy. Our results represent the first validation of a mechanism for vacancy dissociation on screw dislocations in ionic materials first discussed by Thomson and Balluffi in 1962.« less

  5. Structure and Mobility of Dissociated Vacancies at Twist Grain Boundaries and Screw Dislocations in Ionic Rocksalt Compounds

    DOE PAGES

    Kolluri, Kedarnath; Martinez Saez, Enrique; Uberuaga, Blas Pedro

    2018-03-05

    Interfaces, grain boundaries, and dislocations are known to have significant impact on the transport properties of materials. Even so, it is still not clear how the structure of interfaces influences the mobility and concentration of carriers that are responsible for transport. Using low angle twist grain boundaries in MgO as a model system, we examine the structural and kinetic properties of vacancies. These boundaries are characterized by a network of screw dislocations. Vacancies of both types, Mg and O, are strongly attracted to the dislocation network, residing preferentially at the misfit dislocation intersections (MDIs). However, the vacancies can lower theirmore » energy by splitting into two parts, which then repel each other along the dislocation line between two MDIs, further lowering their energy. This dissociated structure has important consequences for transport, as the free energy of the dissociated vacancies decreases with decreasing twist angle, leading to an increase in the net migration barrier for diffusion as revealed by molecular dynamics simulations. Similar behavior is observed in BaO and NaCl, highlighting the generality of the behavior. Finally, we analyze the structure of the dissociated vacancies as a pair of jogs on the dislocation and construct a model containing electrostatic and elastic contributions that qualitatively describe the energetics of the dissociated vacancy. Our results represent the first validation of a mechanism for vacancy dissociation on screw dislocations in ionic materials first discussed by Thomson and Balluffi in 1962.« less

  6. Numerical solution of open string field theory in Schnabl gauge

    NASA Astrophysics Data System (ADS)

    Arroyo, E. Aldo; Fernandes-Silva, A.; Szitas, R.

    2018-01-01

    Using traditional Virasoro L 0 level-truncation computations, we evaluate the open bosonic string field theory action up to level (10 , 30). Extremizing this level-truncated potential, we construct a numerical solution for tachyon condensation in Schnabl gauge. We find that the energy associated to the numerical solution overshoots the expected value -1 at level L = 6. Extrapolating the level-truncation data for L ≤ 10 to estimate the vacuum energies for L > 10, we predict that the energy reaches a minimum value at L ˜ 12, and then turns back to approach -1 asymptotically as L → ∞. Furthermore, we analyze the tachyon vacuum expectation value (vev), for which by extrapolating its corresponding level-truncation data, we predict that the tachyon vev reaches a minimum value at L ˜ 26, and then turns back to approach the expected analytical result as L → ∞.

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

    NASA Astrophysics Data System (ADS)

    Tsiaousis, D.; Munn, R. W.

    2004-04-01

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

  8. 5 CFR 330.104 - Requirements for vacancy announcements.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... information: (1) Name of issuing agency; (2) Announcement number; (3) Position title, series, pay plan, and grade (or pay rate); (4) Duty location; (5) Number of vacancies; (6) Opening date and application... the recommended equal employment opportunity statement located on OPM's USAJOBS website.); and (18...

  9. 5 CFR 330.104 - Requirements for vacancy announcements.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... information: (1) Name of issuing agency; (2) Announcement number; (3) Position title, series, pay plan, and grade (or pay rate); (4) Duty location; (5) Number of vacancies; (6) Opening date and application... the recommended equal employment opportunity statement located on OPM's USAJOBS website.); and (18...

  10. 5 CFR 330.104 - Requirements for vacancy announcements.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... information: (1) Name of issuing agency; (2) Announcement number; (3) Position title, series, pay plan, and grade (or pay rate); (4) Duty location; (5) Number of vacancies; (6) Opening date and application... the recommended equal employment opportunity statement located on OPM's USAJOBS website.); and (18...

  11. Fe-vacancy ordering in superconducting K 1–xFe 2–ySe 2: First-principles calculations and Monte Carlo simulations

    DOE PAGES

    Fang, Yong; Tai, Yuan -Yen; Deng, Junkai; ...

    2015-07-20

    Fe vacancies in the 33 K superconductor K 1–xFe 2–ySe 2 show ordering schemes that may be correlated with its superconducting properties. First-principles calculations and kinetic Monte Carlo simulations lead to a very simple model for vacancy ordering. Repulsive dipolar interactions between Fe vacancies show three ground states: amore » $$\\sqrt{8}\\times \\sqrt{10}$$ rhombus-ordered structure for 12.5% vacancies, a $$\\sqrt{5}\\times \\sqrt{5}$$ squared lattice for 20% vacancies, and a $$\\sqrt{5}\\times \\sqrt{5}$$ rhombus-ordered structure for 25% vacancies. Other structural states are derived from these three ground states and may contain additional disordered spatial regions. As a result, the repulsive interaction between Fe vacancies arises from enhanced Fe–Se covalent bonds, which differs from the well-known attractive interaction of Fe vacancies in body-centered cubic Fe.« less

  12. Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute.

    PubMed

    Bansal, Artee; Chapman, Walter G; Asthagiri, D

    2017-09-28

    We derive an expression for the chemical potential of an associating solute in a solvent relative to the value in a reference fluid using the quasichemical organization of the potential distribution theorem. The fraction of times the solute is not associated with the solvent, the monomer fraction, is expressed in terms of (a) the statistics of occupancy of the solvent around the solute in the reference fluid and (b) the Widom factors that arise because of turning on solute-solvent association. Assuming pair-additivity, we expand the Widom factor into a product of Mayer f-functions and the resulting expression is rearranged to reveal a form of the monomer fraction that is analogous to that used within the statistical associating fluid theory (SAFT). The present formulation avoids all graph-theoretic arguments and provides a fresh, more intuitive, perspective on Wertheim's theory and SAFT. Importantly, multi-body effects are transparently incorporated into the very foundations of the theory. We illustrate the generality of the present approach by considering examples of multiple solvent association to a colloid solute with bonding domains that range from a small patch on the sphere to a Janus particle to a solute whose entire surface is available for association.

  13. Quasichemical theory and the description of associating fluids relative to a reference: Multiple bonding of a single site solute

    NASA Astrophysics Data System (ADS)

    Bansal, Artee; Chapman, Walter G.; Asthagiri, D.

    2017-09-01

    We derive an expression for the chemical potential of an associating solute in a solvent relative to the value in a reference fluid using the quasichemical organization of the potential distribution theorem. The fraction of times the solute is not associated with the solvent, the monomer fraction, is expressed in terms of (a) the statistics of occupancy of the solvent around the solute in the reference fluid and (b) the Widom factors that arise because of turning on solute-solvent association. Assuming pair-additivity, we expand the Widom factor into a product of Mayer f-functions and the resulting expression is rearranged to reveal a form of the monomer fraction that is analogous to that used within the statistical associating fluid theory (SAFT). The present formulation avoids all graph-theoretic arguments and provides a fresh, more intuitive, perspective on Wertheim's theory and SAFT. Importantly, multi-body effects are transparently incorporated into the very foundations of the theory. We illustrate the generality of the present approach by considering examples of multiple solvent association to a colloid solute with bonding domains that range from a small patch on the sphere to a Janus particle to a solute whose entire surface is available for association.

  14. Evaluation of structural vacancies for 1/1-Al-Re-Si approximant crystals by positron annihilation spectroscopy

    NASA Astrophysics Data System (ADS)

    Yamada, K.; Suzuki, H.; Kitahata, H.; Matsushita, Y.; Nozawa, K.; Komori, F.; Yu, R. S.; Kobayashi, Y.; Ohdaira, T.; Oshima, N.; Suzuki, R.; Takagiwa, Y.; Kimura, K.; Kanazawa, I.

    2018-01-01

    The size of structural vacancies and structural vacancy density of 1/1-Al-Re-Si approximant crystals with different Re compositions were evaluated by positron annihilation lifetime and Doppler broadening measurements. Incident positrons were found to be trapped at the monovacancy-size open space surrounded by Al atoms. From a previous analysis using the maximum entropy method and Rietveld method, such an open space is shown to correspond to the centre of Al icosahedral clusters, which locates at the vertex and body centre. The structural vacancy density of non-metallic Al73Re17Si10 was larger than that of metallic Al73Re15Si12. The observed difference in the structural vacancy density reflects that in bonding nature and may explain that in the physical properties of the two samples.

  15. Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.

    PubMed

    Veeraraghavan, Srikant; Mazziotti, David A

    2014-03-28

    We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.

  16. Vacancy-type defects in TiO2/SiO2/SiC dielectric stacks

    NASA Astrophysics Data System (ADS)

    Coleman, P. G.; Burrows, C. P.; Mahapatra, R.; Wright, N. G.

    2007-07-01

    Open-volume (vacancy-type) point defects have been observed in ˜80-nm-thick titanium dioxide films grown on silicon dioxide/4H silicon carbide substrates as stacks with high dielectric constant for power device applications, using variable-energy positron annihilation spectroscopy. The concentration of vacancies decreases as the titanium dioxide growth temperature is increased in the range from 700to1000°C, whereas grain boundaries form in the polycrystalline material at the highest growth temperatures. It is proposed that the optimal electrical performance for films grown at 800°C reflects a balance between decreasing vacancy concentration and increasing grain boundary formation. The concentration of vacancies at the silicon dioxide/silicon carbide interface appears to saturate after 2.5h oxidation at 1150°C. A supplementary result suggests that the quality of the 10-μm-thick deposited silicon carbide epilayer is compromised at depths of about 2μm and beyond, possibly by the migration of impurities and/or other defects from the standard-grade highly doped 4H silicon carbide wafer beneath the epilayer during oxidation.

  17. Effect of ultraprecision polishing techniques on coherence times of shallow nitrogen-vacancy centers in diamond

    NASA Astrophysics Data System (ADS)

    Braunbeck, G.; Mandal, S.; Touge, M.; Williams, O. A.; Reinhard, F.

    2018-05-01

    We investigate the correlation between surface roughness and corresponding $T_2$ times of nearsurface nitrogen-vacancy centers (~7 nm/ 5 keV implantation energy) in diamond. For this purpose we compare five different polishing techniques, including both purely mechanical as well as chemical mechanical approaches, two different substrate sources (Diam2tec and Element Six) and two different surface terminations (O- and H-termination) during nitrogen-vacancy forming. All coherence times are measured and compared before and after an oxygen surface treatment at 520 {\\deg}C. We find that the coherence times of shallow nitrogen-vacancy centers are surprisingly independent of surface roughness.

  18. Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

    NASA Astrophysics Data System (ADS)

    Pašti, Igor A.; Jovanović, Aleksandar; Dobrota, Ana S.; Mentus, Slavko V.; Johansson, Börje; Skorodumova, Natalia V.

    Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation of carbon materials in advanced technologies. We report the results of a systematic DFT study of atomic adsorption on graphene with a single vacancy for the elements of rows 1 to 6 of the Periodic Table of Elements (PTE), excluding lanthanides. The calculations have been performed using PBE, long-range dispersion interaction-corrected PBE (PBE+D2 and PBE+D3) and non-local vdW-DF2 functional. We find that most elements strongly bind to the vacancy, except for the elements of groups 11 and 12, and noble gases, for which the contribution of dispersion interaction to bonding is most significant. The strength of the interaction with the vacancy correlates with the cohesive energy of the elements in their stable phases: the higher the cohesive energy is the stronger bonding to the vacancy can be expected. As most atoms can be trapped at the SV site we have calculated the potentials of dissolution and found that in most cases the metals adsorbed at the vacancy are more "noble" than they are in their corresponding stable phases.

  19. Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements.

    PubMed

    Pašti, Igor A; Jovanović, Aleksandar; Dobrota, Ana S; Mentus, Slavko V; Johansson, Börje; Skorodumova, Natalia V

    2018-01-03

    Vacancies in graphene present sites of altered chemical reactivity and open possibilities to tune graphene properties by defect engineering. The understanding of chemical reactivity of such defects is essential for successful implementation of carbon materials in advanced technologies. We report the results of a systematic DFT study of atomic adsorption on graphene with a single vacancy for the elements of rows 1-6 of the periodic table of elements (PTE), excluding lanthanides. The calculations have been performed using the PBE, long-range dispersion interaction-corrected PBE (PBE+D2 and PBE+D3) and non-local vdW-DF2 functionals. We find that most elements strongly bind to the vacancy, except for the elements of groups 11 and 12, and noble gases, for which the contribution of dispersion interaction to bonding is most significant. The strength of the interaction with the vacancy correlates with the cohesive energy of the elements in their stable phases: the higher the cohesive energy is, the stronger bonding to the vacancy can be expected. As most atoms can be trapped at the SV site we have calculated the potentials of dissolution and found that in most cases the metals adsorbed at the vacancy are more "noble" than they are in their corresponding stable phases.

  20. Interdiffusion, Intrinsic Diffusion, Atomic Mobility, and Vacancy Wind Effect in γ(bcc) Uranium-Molybdenum Alloy

    NASA Astrophysics Data System (ADS)

    Huang, Ke; Keiser, Dennis D.; Sohn, Yongho

    2013-02-01

    U-Mo alloys are being developed as low enrichment uranium fuels under the Reduced Enrichment for Research and Test Reactor (RERTR) Program. In order to understand the fundamental diffusion behavior of this system, solid-to-solid pure U vs Mo diffusion couples were assembled and annealed at 923 K, 973 K, 1073 K, 1173 K, and 1273 K (650 °C, 700 °C, 800 °C, 900 °C, and 1000 °C) for various times. The interdiffusion microstructures and concentration profiles were examined via scanning electron microscopy and electron probe microanalysis, respectively. As the Mo concentration increased from 2 to 26 at. pct, the interdiffusion coefficient decreased, while the activation energy increased. A Kirkendall marker plane was clearly identified in each diffusion couple and utilized to determine intrinsic diffusion coefficients. Uranium intrinsically diffused 5-10 times faster than Mo. Molar excess Gibbs free energy of U-Mo alloy was applied to calculate the thermodynamic factor using ideal, regular, and subregular solution models. Based on the intrinsic diffusion coefficients and thermodynamic factors, Manning's formalism was used to calculate the tracer diffusion coefficients, atomic mobilities, and vacancy wind parameters of U and Mo at the marker composition. The tracer diffusion coefficients and atomic mobilities of U were about five times larger than those of Mo, and the vacancy wind effect increased the intrinsic flux of U by approximately 30 pct.

  1. Slender-Body Theory Based On Approximate Solution of the Transonic Flow Equation

    NASA Technical Reports Server (NTRS)

    Spreiter, John R.; Alksne, Alberta Y.

    1959-01-01

    Approximate solution of the nonlinear equations of the small disturbance theory of transonic flow are found for the pressure distribution on pointed slender bodies of revolution for flows with free-stream, Mach number 1, and for flows that are either purely subsonic or purely supersonic. These results are obtained by application of a method based on local linearization that was introduced recently in the analysis of similar problems in two-dimensional flows. The theory is developed for bodies of arbitrary shape, and specific results are given for cone-cylinders and for parabolic-arc bodies at zero angle of attack. All results are compared either with existing theoretical results or with experimental data.

  2. A Study of the Vacancy-Impurity Interaction in Dilute Nickel Alloys by Core Electron Annihilation

    NASA Astrophysics Data System (ADS)

    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.

  3. Identification of Zn vacancies in ZnTe doped with Cl and I

    NASA Astrophysics Data System (ADS)

    Asoka-Kumar, Palakkal; Alatalo, Matti; Wang, Wen

    1997-03-01

    The doping difficulties of II-VI semiconductors are well known. For example, ZnTe can be doped easily to have p-type conductivity but not n-type. We examined Cl and I doped ZnTe using positron annihilation spectroscopy to understand the role of vacancies in the compensation mechanism. The annihilation line shapes from inner-shell electrons can be used for elemental identification[1]. Results from ZnTe:Cl and ZnTe:I show an enhancement of annihilations with Te electrons compared to undoped samples, and is explained as arising due to first neighbor of a Zn vacancy. Theoretical calculations of the annihilation line shapes from bulk ZnTe and Zn and Te vacancies will also be presented. This work was supported in part by the US DOE under contract No. DE-AC02-76CH00016. [1] P. Asoka-Kumar, M. Alatalo, V.J. Ghosh, A.C. Kruseman, B. Nielsen, and K.G. Lynn, Phys. Rev. Lett. Vol. 77, 2097 (1996).

  4. In Situ Observation of Oxygen Vacancy Dynamics and Ordering in the Epitaxial LaCoO3 System.

    PubMed

    Jang, Jae Hyuck; Kim, Young-Min; He, Qian; Mishra, Rohan; Qiao, Liang; Biegalski, Michael D; Lupini, Andrew R; Pantelides, Sokrates T; Pennycook, Stephen J; Kalinin, Sergei V; Borisevich, Albina Y

    2017-07-25

    Vacancy dynamics and ordering underpin the electrochemical functionality of complex oxides and strongly couple to their physical properties. In the field of the epitaxial thin films, where connection between chemistry and film properties can be most clearly revealed, the effects related to oxygen vacancies are attracting increasing attention. In this article, we report a direct, real-time, atomic level observation of the formation of oxygen vacancies in the epitaxial LaCoO 3 thin films and heterostructures under the influence of the electron beam utilizing scanning transmission electron microscopy (STEM). In the case of LaCoO 3 /SrTiO 3 superlattice, the formation of the oxygen vacancies is shown to produce quantifiable changes in the interatomic distances, as well as qualitative changes in the symmetry of the Co sites manifested as off-center displacements. The onset of these changes was observed in both the [100] pc and [110] pc orientations in real time. Additionally, annular bright field images directly show the formation of oxygen vacancy channels along [110]pc direction. In the case of 15 u.c. LaCoO 3 thin film, we observe the sequence of events during beam-induced formation of oxygen vacancy ordered phases and find them consistent with similar processes in the bulk. Moreover, we record the dynamics of the nucleation, growth, and defect interaction at the atomic scale as these transformations happen. These results demonstrate that we can track dynamic oxygen vacancy behavior with STEM, generating atomic-level quantitative information on phase transformation and oxygen diffusion.

  5. A mixture theory model of fluid and solute transport in the microvasculature of normal and malignant tissues. I. Theory.

    PubMed

    Schuff, M M; Gore, J P; Nauman, E A

    2013-05-01

    In order to better understand the mechanisms governing transport of drugs, nanoparticle-based treatments, and therapeutic biomolecules, and the role of the various physiological parameters, a number of mathematical models have previously been proposed. The limitations of the existing transport models indicate the need for a comprehensive model that includes transport in the vessel lumen, the vessel wall, and the interstitial space and considers the effects of the solute concentration on fluid flow. In this study, a general model to describe the transient distribution of fluid and multiple solutes at the microvascular level was developed using mixture theory. The model captures the experimentally observed dependence of the hydraulic permeability coefficient of the capillary wall on the concentration of solutes present in the capillary wall and the surrounding tissue. Additionally, the model demonstrates that transport phenomena across the capillary wall and in the interstitium are related to the solute concentration as well as the hydrostatic pressure. The model is used in a companion paper to examine fluid and solute transport for the simplified case of an axisymmetric geometry with no solid deformation or interconversion of mass.

  6. The formation and structure of Fe-Mn-Ni-Si solute clusters and G-phase precipitates in steels

    NASA Astrophysics Data System (ADS)

    King, D. J. M.; Burr, P. A.; Middleburgh, S. C.; Whiting, T. M.; Burke, M. G.; Wenman, M. R.

    2018-07-01

    Solute clustering and G-phase precipitation cause hardening phenomena observed in some low alloy and stainless steels, respectively. Density functional theory was used to investigate the energetic driving force for the formation of these precipitates, capturing temperature effects through analysis of the system's configurational and magnetic entropies. It is shown that enrichment of Mn, Ni and Si is thermodynamically favourable compared to the dilute ferrite matrix of a typical A508 low alloy steel. We predict the ordered G-phase to form preferentially rather than a structure with B2-type ordering when the Fe content of the system falls below 10-18 at. %. The B2 → G-phase transformation is predicted to occur spontaneously when vacancies are introduced into the B2 structure in the absence of Fe.

  7. Direct observation of Sr vacancies in SrTiO 3 by quantitative scanning transmission electron microscopy

    DOE PAGES

    Kim, Honggyu; Zhang, Jack Y.; Raghavan, Santosh; ...

    2016-12-22

    Unveiling the identity, spatial configuration, and microscopic structure of point defects is one of the key challenges in materials science. Here, we demonstrate that quantitative scanning transmission electron microscopy (STEM) can be used to directly observe Sr vacancies in SrTiO 3 and to determine the atom column relaxations around them. By combining recent advances in quantitative STEM, including variableangle, high-angle annular dark-field imaging and rigid registration methods, with frozen phonon multislice image simulations, we identify which Sr columns contain vacancies and quantify the number of vacancies in them. Here, picometer precision measurements of the surrounding atom column positions show thatmore » the nearest-neighbor Ti atoms are displaced away from the Sr vacancies. The results open up a new methodology for studying the microscopic mechanisms by which point defects control materials properties.« less

  8. Direct observation of Sr vacancies in SrTiO 3 by quantitative scanning transmission electron microscopy

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Kim, Honggyu; Zhang, Jack Y.; Raghavan, Santosh

    Unveiling the identity, spatial configuration, and microscopic structure of point defects is one of the key challenges in materials science. Here, we demonstrate that quantitative scanning transmission electron microscopy (STEM) can be used to directly observe Sr vacancies in SrTiO 3 and to determine the atom column relaxations around them. By combining recent advances in quantitative STEM, including variableangle, high-angle annular dark-field imaging and rigid registration methods, with frozen phonon multislice image simulations, we identify which Sr columns contain vacancies and quantify the number of vacancies in them. Here, picometer precision measurements of the surrounding atom column positions show thatmore » the nearest-neighbor Ti atoms are displaced away from the Sr vacancies. The results open up a new methodology for studying the microscopic mechanisms by which point defects control materials properties.« less

  9. Energetics of vacancy segregation to [100] symmetric tilt grain boundaries in bcc tungsten

    PubMed Central

    Chen, Nanjun; Niu, Liang-Liang; Zhang, Ying; Shu, Xiaolin; Zhou, Hong-Bo; Jin, Shuo; Ran, Guang; Lu, Guang-Hong; Gao, Fei

    2016-01-01

    The harsh irradiation environment poses serious threat to the structural integrity of leading candidate for plasma-facing materials, tungsten (W), in future nuclear fusion reactors. It is thus essential to understand the radiation-induced segregation of native defects and impurities to defect sinks, such as grain boundaries (GBs), by quantifying the segregation energetics. In this work, molecular statics simulations of a range of equilibrium and metastable [100] symmetric tilt GBs are carried out to explore the energetics of vacancy segregation. We show that the low-angle GBs have larger absorption length scales over their high-angle counterparts. Vacancy sites that are energetically unfavorable for segregation are found in all GBs. The magnitudes of minimum segregation energies for the equilibrium GBs vary from −2.61 eV to −0.76 eV depending on the GB character, while those for the metastable GB states tend to be much lower. The significance of vacancy delocalization in decreasing the vacancy segregation energies and facilitating GB migration has been discussed. Metrics such as GB energy and local stress are used to interpret the simulation results, and correlations between them have been established. This study contributes to the possible application of polycrystalline W under irradiation in advanced nuclear fusion reactors. PMID:27874047

  10. Formation of VP-Zn complexes in bulk InP(Zn) by migration of P vacancies from the (110) surface

    NASA Astrophysics Data System (ADS)

    Slotte, J.; Saarinen, K.; Ebert, Ph.

    2006-05-01

    We apply a combination of positron annihilation spectroscopy and scanning tunneling microscopy to show that thermally generated P vacancies diffuse from the InP surface toward the bulk. The defect observed in the bulk can be identified as a complex consisting of a P vacancy and a Zn impurity. We infer that this pair is formed when the diffusing positive P vacancy is trapped at the Zn dopant. A rough estimate for the migration energy of the P vacancy results in a value of 1.3eV .

  11. Neutron star solutions with curvature induced scalarization in the extended Gauss-Bonnet scalar-tensor theories

    NASA Astrophysics Data System (ADS)

    Doneva, Daniela D.; Yazadjiev, Stoytcho S.

    2018-04-01

    In the present paper we study models of neutron stars in a class of extended scalar-tensor Gauss-Bonnet (ESTGB) theories for which the scalar degree of freedom is exited only in the strong curvature regime. We show that in the framework of the ESTGB theories under consideration there exist new neutron star solutions which are formed via spontaneous scalarization of the general relativistic neutron stars. In contrast to the spontaneous scalarization in the standard scalar-tensor theories which is induced by the presence of matter, in our case the scalarization is induced by the spacetime curvature.

  12. Macroion solutions in the cell model studied by field theory and Monte Carlo simulations.

    PubMed

    Lue, Leo; Linse, Per

    2011-12-14

    Aqueous solutions of charged spherical macroions with variable dielectric permittivity and their associated counterions are examined within the cell model using a field theory and Monte Carlo simulations. The field theory is based on separation of fields into short- and long-wavelength terms, which are subjected to different statistical-mechanical treatments. The simulations were performed by using a new, accurate, and fast algorithm for numerical evaluation of the electrostatic polarization interaction. The field theory provides counterion distributions outside a macroion in good agreement with the simulation results over the full range from weak to strong electrostatic coupling. A low-dielectric macroion leads to a displacement of the counterions away from the macroion. © 2011 American Institute of Physics

  13. Positron annihilation study of vacancy-type defects in fast-neutron-irradiated MgO·nAl2O3

    NASA Astrophysics Data System (ADS)

    Rahman, Abu Zayed Mohammad Saliqur; Li, Zhuoxin; Cao, Xingzhong; Wang, Baoyi; Wei, Long; Xu, Qiu; Atobe, Kozo

    2014-09-01

    The positron lifetimes of fast-neutron-irradiated MgO·nAl2O3 single crystals were measured to investigate the formation of cation vacancies. Al monovacancy was possibly observed in samples irradiated by fast neutrons at ultra-low temperatures. Additionally, vacancy-oxygen complex centers were possibly observed in samples irradiated at higher temperatures and fast neutron fluences. Coincidence Doppler broadening (CDB) spectra were measured to obtain information regarding the vicinity of vacancy-type defects. A peak at approximately 11 × 10-3 m0c was observed, which may be due to the presence of oxygen atoms in the neighborhood of the vacancies.

  14. Kinetic Monte Carlo Investigation of the Effects of Vacancy Pairing on Oxygen Diffusivity in Yttria-Stabilized Zirconia

    NASA Technical Reports Server (NTRS)

    Good, Brian S.

    2011-01-01

    Yttria-stabilized zirconia s high oxygen diffusivity and corresponding high ionic conductivity, and its structural stability over a broad range of temperatures, have made the material of interest for use in a number of applications, for example, as solid electrolytes in fuel cells. At low concentrations, the stabilizing yttria also serves to increase the oxygen diffusivity through the presence of corresponding oxygen vacancies, needed to maintain charge neutrality. At higher yttria concentration, however, diffusivity is impeded by the larger number of relatively high energy migration barriers associated with yttrium cations. In addition, there is evidence that oxygen vacancies preferentially occupy nearest-neighbor sites around either dopant or Zr cations, further affecting vacancy diffusion. We present the results of ab initio calculations that indicate that it is energetically favorable for oxygen vacancies to occupy nearest-neighbor sites adjacent to Y ions, and that the presence of vacancies near either species of cation lowers the migration barriers. Kinetic Monte Carlo results from simulations incorporating this effect are presented and compared with results from simulations in which the effect is not present.

  15. Thermoelectric properties of p-type perovskite compounds LaCoO3 systems containing the A-site vacancy

    NASA Astrophysics Data System (ADS)

    Anzai, Mayuka; Kawakami, Hiroshi; Saito, Miwa; Yamamura, Hiroshi

    2011-05-01

    Thermoelectric properties of Sr-doped LaCoO3 system which includes both La1-xSrxCoO3 and La0.95-xSrxsquare0.05CoO3 containing the A-site vacancy were prepared by solid state reaction. The crystal phases of the samples were investigated by X-ray diffraction method. The electrical conductivity, Seebeck coefficient, and thermal conductivity were investigated, focusing the effect of A-site vacancy. Doping of Sr to LaCoO3 improved the electrical conductivity but decreased the seebeck coefficient and increased the thermal conductivity. A-site vacancy of La0.95-xSrxsquare0.05CoO3 system, in comparison with La1-xSrxCoO3 system, increased electrical conductivity, and decreased lattice thermal conductivity. As a result, it was found that the thermoelectric properties of La0.95-xSrxsquare0.05CoO3 containing the A-site vacancy showed the higher values than those of La1-xSrxCoO3. The introduction of A-site vacancy was effective on the improvement of thermoelectric property.

  16. Ferromagnetism in ferroelectric BaTiO3 induced by vacancies: Sensitive dependence on charge state, origin of magnetism, and temperature range of existence

    NASA Astrophysics Data System (ADS)

    Raeliarijaona, Aldo; Fu, Huaxiang

    2017-10-01

    Using density-functional calculations we investigate the possibility and underlying mechanism of generating ferromagnetism (FM) in ferroelectric BaTiO3 by native vacancies. For the same vacancy species but different charge states (e.g., VO0 vs VO2 +), our paper reveals a marked difference in magnetic behaviors. For instance, while VO0 is ferromagnetic, VO2 + is not. This sensitive dependence, which has often been overlooked, highlights the critical importance of taking into account different charge states. Furthermore, while oxygen vacancies have been often used in experiments to explain the vacancy-induced FM, our calculation demonstrates that Ti vacancies, in particular VTi3 - and VTi2 - with low formation energies, generate even stronger ferromagnetism in BaTiO3, with a magnetic moment which is 400% larger than that of VO0. Interestingly, this strong FM of VTi can be further enhanced by hole doping. Although both cation vacancies (VTiq) and anion vacancies (VO0) induce FM, their mechanisms differ drastically. FM of anion vacancies originates from the spin-polarized electrons at Ti sites, but FM of cation vacancies stems from the spin-polarized holes at O sites. This paper also sheds light on vacancy-induced FM by discovering that the spin densities of all three considered vacancy species are highly extended in real space, distributed far away from the vacancy. Moreover, we predict that the ferromagnetism caused by VTi3 - is able to survive at high temperatures, which is promising for room-temperature spintronic or multiferroic applications.

  17. 78 FR 63206 - Vacancy on Board of Governors of the Patient-Centered Outcomes Research Institute (PCORI)

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-10-23

    ... GOVERNMENT ACCOUNTABILITY OFFICE Vacancy on Board of Governors of the Patient-Centered Outcomes... Outcomes Research Institute and for filling vacancies that may occur. Board members must meet the... Care, Attention: Patient Centered Outcomes Research Institute, 441 G Street NW., Washington, DC 20548...

  18. Electrical properties of AC{sub 3}B{sub 4}O{sub 12}-type perovskite ceramics with different cation vacancies

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Li, Guizhong; Chen, Zhi; Sun, Xiaojun

    2015-05-15

    Highlights: • AC{sub 3}B{sub 4}O{sub 12} perovskite with different concentration cation vacancies were prepared. • Cell parameter decreases with the increase of concentration of cation vacancies. • PTCO and CTO remain high dielectric permittivity but depress loss greatly. • Dielectric loss associates with cation vacancies and motion of oxygen vacancies. - Abstract: AC{sub 3}B{sub 4}O{sub 12}-type perovskite CaCu{sub 3}Ti{sub 4}O{sub 12} (CCTO), □{sub 0.34}Pr{sub 0.67}Cu{sub 3}Ti{sub 4}O{sub 12} (PCTO), □{sub 1}Cu{sub 3}Ta{sub 2}Ti{sub 2}O{sub 12} (CTTO), □{sub 2}Cu{sub 2}Ta{sub 4}O{sub 12} (CTO) ceramics with different concentration cation vacancies were prepared through traditional solid state reaction method. X-ray diffraction analysis indicatedmore » that CCTO and PCTO are perovskite cubic with space group Im-3 (no. 204) while CTTO and CTO are Pm-3 (no. 200). Cell parameter of the samples dramatically increases with the increase of cation vacancies. Dielectric permittivity of them maintains very high value of ∼10{sup 4} from room temperature to 550 K but the dielectric loss is depressed with the increase of cation vacancies in the same space group. The dielectric properties and conductivity behavior were described by the Debye relaxation and the universal dielectric response, respectively. The effect mechanism of cation vacancy and crystal structure on carrier transposition were discussed.« less

  19. Role of oxygen vacancies in HfO2-based gate stack breakdown

    NASA Astrophysics Data System (ADS)

    Wu, X.; Migas, D. B.; Li, X.; Bosman, M.; Raghavan, N.; Borisenko, V. E.; Pey, K. L.

    2010-04-01

    We study the influence of multiple oxygen vacancy traps in the percolated dielectric on the postbreakdown random telegraph noise (RTN) digital fluctuations in HfO2-based metal-oxide-semiconductor transistors. Our electrical characterization results indicate that these digital fluctuations are triggered only beyond a certain gate stress voltage. First-principles calculations suggest the oxygen vacancies to be responsible for the formation of a subband in the forbidden band gap region, which affects the triggering voltage (VTRIG) for the RTN fluctuations and leads to a shrinkage of the HfO2 band gap.

  20. Theoretical aspects of pressure and solute denaturation of proteins: A Kirkwood-buff-theory approach.

    PubMed

    Ben-Naim, Arieh

    2012-12-21

    A new approach to the problem of pressure-denaturation (PD) and solute-denaturation (SD) of proteins is presented. The problem is formulated in terms of Le Chatelier principle, and a solution is sought in terms of the Kirkwood-Buff theory of solutions. It is found that both problems have one factor in common; the excluded volumes of the folded and the unfolded forms with respect to the solvent molecules. It is shown that solvent-induced effects operating on hydrophilic groups along the protein are probably the main reason for PD. On the other hand, the SD depends on the preferential solvation of the folded and the unfolded forms with respect to solvent and co-solvent molecules.

  1. Theoretical aspects of pressure and solute denaturation of proteins: A Kirkwood-buff-theory approach

    NASA Astrophysics Data System (ADS)

    Ben-Naim, Arieh

    2012-12-01

    A new approach to the problem of pressure-denaturation (PD) and solute-denaturation (SD) of proteins is presented. The problem is formulated in terms of Le Chatelier principle, and a solution is sought in terms of the Kirkwood-Buff theory of solutions. It is found that both problems have one factor in common; the excluded volumes of the folded and the unfolded forms with respect to the solvent molecules. It is shown that solvent-induced effects operating on hydrophilic groups along the protein are probably the main reason for PD. On the other hand, the SD depends on the preferential solvation of the folded and the unfolded forms with respect to solvent and co-solvent molecules.

  2. 77 FR 27774 - Health Information Technology Policy Committee Vacancy

    Federal Register 2010, 2011, 2012, 2013, 2014

    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...

  3. The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules

    NASA Astrophysics Data System (ADS)

    Nematollahi, Parisa; Esrafili, Mehdi D.; Neyts, Erik C.

    2018-06-01

    In this study, the healing of N-vacancy boron carbonitride nanosheet (NV-BC2NNS) and nanotube (NV-BC2NNT) by NO molecule is studied by means of density functional theory calculations. Two different N-vacancies are considered in each of these structures in which the vacancy site is surrounded by either three B-atoms (NB) or by two B- and one C-atom (NBC). By means of the healed BC2NNS and BC2NNT as a support, the removal of two toxic gas molecules (NO and CO) are applicable. It should be noted that the obtained energy barriers of both healing and oxidizing processes are significantly lower than those of graphene, carbon nanotubes or boron nitride nanostructures. Also, at the end of the oxidation process, the pure BC2NNS or BC2NNT is obtained without any additional defects. Therefore, by using this method, we can considerably purify the defective BC2NNS/BC2NNT. Moreover, according to the thermochemistry calculations we can further confirm that the healing process of the NV-BC2NNS and NV-BC2NNT by NO are feasible at room temperature. So, we can claim that this study could be very helpful in both purifying the defective BC2NNS/BC2NNT while in the same effort removing toxic NO and CO gases.

  4. Identification of vacancy defect complexes in transparent semiconducting oxides ZnO, In2O3 and SnO2.

    PubMed

    Makkonen, Ilja; Korhonen, Esa; Prozheeva, Vera; Tuomisto, Filip

    2016-06-08

    Positron annihilation spectroscopy, when combined with supporting high-quality modeling of positron states and annihilation in matter, is a powerful tool for detailed defect identification of vacancy-type defects in semiconductors and oxides. Here we demonstrate that the Doppler broadening of the positron annihilation radiation is a very sensitive means for observing the oxygen environment around cation vacancies, the main open-volume defects trapping positrons in measurements made for transparent semiconducting oxides. Changes in the positron annihilation signal due to external manipulation such as irradiation and annealing can be correlated with the associated changes in the sizes of the detected vacancy clusters. Our examples for ZnO, In2O3 and SnO2 demonstrate that oxygen vacancies in oxides can be detected directly using positron annihilation spectroscopy when they are complexed with cation vacancies.

  5. Identification of vacancy defect complexes in transparent semiconducting oxides ZnO, In2O3 and SnO2

    NASA Astrophysics Data System (ADS)

    Makkonen, Ilja; Korhonen, Esa; Prozheeva, Vera; Tuomisto, Filip

    2016-06-01

    Positron annihilation spectroscopy, when combined with supporting high-quality modeling of positron states and annihilation in matter, is a powerful tool for detailed defect identification of vacancy-type defects in semiconductors and oxides. Here we demonstrate that the Doppler broadening of the positron annihilation radiation is a very sensitive means for observing the oxygen environment around cation vacancies, the main open-volume defects trapping positrons in measurements made for transparent semiconducting oxides. Changes in the positron annihilation signal due to external manipulation such as irradiation and annealing can be correlated with the associated changes in the sizes of the detected vacancy clusters. Our examples for ZnO, In2O3 and SnO2 demonstrate that oxygen vacancies in oxides can be detected directly using positron annihilation spectroscopy when they are complexed with cation vacancies.

  6. Vacancy-type defects in Mg-doped GaN grown by ammonia-based molecular beam epitaxy probed using a monoenergetic positron beam

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Uedono, Akira; Malinverni, Marco; Martin, Denis

    Vacancy-type defects in Mg-doped GaN were probed using a monoenergetic positron beam. GaN films with a thickness of 0.5–0.7 μm were grown on GaN/sapphire templates using ammonia-based molecular beam epitaxy and characterized by measuring Doppler broadening spectra. Although no vacancies were detected in samples with a Mg concentration [Mg] below 7 × 10{sup 19 }cm{sup −3}, vacancy-type defects were introduced starting at above [Mg] = 1 × 10{sup 20 }cm{sup −3}. The major defect species was identified as a complex between Ga vacancy (V{sub Ga}) and multiple nitrogen vacancies (V{sub N}s). The introduction of vacancy complexes was found to correlate with a decreasemore » in the net acceptor concentration, suggesting that the defect introduction is closely related to the carrier compensation. We also investigated Mg-doped GaN layers grown using In as the surfactant. The formation of vacancy complexes was suppressed in the subsurface region (≤80 nm). The observed depth distribution of defects was attributed to the thermal instability of the defects, which resulted in the introduction of vacancy complexes during the deposition process.« less

  7. A catalyst-free achieving of N-doped carbon nanotubes: The healing of single-vacancy defects by NO molecule

    NASA Astrophysics Data System (ADS)

    Esrafili, Mehdi D.; Saeidi, Nasibeh

    2018-01-01

    Density functional theory calculations are performed to study the healing mechanism of single-vacancy defects in zigzag (n,0) CNTs by NO molecule (n = 6,8,10). The results indicate that the healing process proceeds through a two-step mechanism. First, NO molecule adsorbs over the defective site. Then, the extra oxygen atom (Oads) is eliminated by three different ways: (i) NO + Oads → NO2, (ii) CO + Oads → CO2, or (iii) SO2 + Oads → SO3. The dependency of the healing process on the tube diameter is studied in detail. The results of this work suggest a novel approach to achieve N-doped CNTs.

  8. Role of oxygen vacancies on the structure and density of states of iron-doped zirconia

    NASA Astrophysics Data System (ADS)

    Sangalli, Davide; Lamperti, Alessio; Cianci, Elena; Ciprian, Roberta; Perego, Michele; Debernardi, Alberto

    2013-02-01

    In this paper, we study the effect of iron doping in zirconia using both theoretical and experimental approaches. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is in the Fe3+ oxidation state and, accordingly, the films are rich in oxygen vacancies (VO••). VO•• favor the formation of the tetragonal phase in doped zirconia (ZrO2:Fe) and affect the density of states at the Fermi level as well as the local magnetization of Fe atoms. We also show that the Fe(2p) and Fe(3p) energy levels can be used as a marker for the presence of vacancies in the doped system. In particular, the computed position of the Fe(3p) peak is strongly sensitive to the VO•• to Fe atoms ratio. A comparison of the theoretical and experimental Fe(3p) peak positions suggests that in our films this ratio is close to 0.5. Besides the interest in the material by itself, ZrO2:Fe constitutes a test case for the application of DFT on transition metals embedded in oxides. In ZrO2:Fe, the inclusion of the Hubbard U correction significantly changes the electronic properties of the system. However, the inclusion of this correction, at least for the value U=3.3 eV chosen in the present work, worsen the agreement with the measured photoemission valence band spectra.

  9. Insulating Ferromagnetic LaCoO3-δ Films: A Phase Induced by Ordering of Oxygen Vacancies

    NASA Astrophysics Data System (ADS)

    Biškup, Neven; Salafranca, Juan; Mehta, Virat; Oxley, Mark P.; Suzuki, Yuri; Pennycook, Stephen J.; Pantelides, Sokrates T.; Varela, Maria

    2014-02-01

    The origin of ferromagnetism in strained epitaxial LaCoO3 films has been a long-standing mystery. Here, we combine atomically resolved Z-contrast imaging, electron-energy-loss spectroscopy, and density-functional calculations to demonstrate that, in epitaxial LaCoO3 films, oxygen-vacancy superstructures release strain, control the film's electronic properties, and produce the observed ferromagnetism via the excess electrons in the Co d states. Although oxygen vacancies typically dope a material n-type, we find that ordered vacancies induce Peierls-like minigaps which, combined with strain relaxation, trigger a nonlinear rupture of the energy bands, resulting in insulating behavior.

  10. Quantum-Size Dependence of the Energy for Vacancy Formation in Charged Small Metal Clusters. Drop Model

    NASA Astrophysics Data System (ADS)

    Pogosov, V. V.; Reva, V. I.

    2018-04-01

    Self-consistent computations of the monovacancy formation energy are performed for Na N , Mg N , and Al N (12 < N ≤ 168) spherical clusters in the drop model for stable jelly. Scenarios of the Schottky vacancy formation and "bubble vacancy blowing" are considered. It is shown that the asymptotic behavior of the size dependences of the energy for the vacancy formation by these two mechanisms is different and the difference between the characteristics of a charged and neutral cluster is entirely determined by the difference between the ionization potentials of clusters and the energies of electron attachment to them.

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

    NASA Astrophysics Data System (ADS)

    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.

  12. Cation and Vacancy Disorder in U 1-yNd yO 2.00-X Alloys

    DOE PAGES

    Barabash, Rozaliya I.; Voit, Stewart L.; Aidhy, Dilpuneet S.; ...

    2015-09-14

    In this study, the intermixing and clustering of U/Nd, O, and vacancies were studied by both laboratory and synchrotron-based x-ray diffraction in U 1-yNd yO 2-X alloys. It was found that an increased holding time at the high experimental temperature during initial alloy preparation results in a lower disorder of the Nd distribution in the alloys. Adjustment of the oxygen concentration in the U 1-yNd yO 2-X alloys with different Nd concentrations was accompanied by the formation of vacancies on the oxygen sublattice and a nanocrystalline component. The lattice parameters in the U 1-yNd yO 2-X alloys were also foundmore » to deviate significantly from Vegard's law when the Nd concentration was high (53%) and decreased with increasing oxygen concentration. Such changes indicate the formation of large vacancy concentrations during oxygen adjustment at these high temperatures. Finally, the change in the vacancy concentration after the oxygen adjustment was estimated relative to Nd concentration and oxygen stoichiometry.« less

  13. $$ \\mathcal{N} $$ = 2 supersymmetric Janus solutions and flows: From gauged supergravity to M theory

    DOE PAGES

    Pilch, Krzysztof; Tyukov, Alexander; Warner, Nicholas P.

    2016-05-02

    In this study, we investigate a family of SU(3)×U(1)×U(1)-invariant holographic flows and Janus solutions obtained from gaugedmore » $$ \\mathcal{N} $$ = 8 supergravity in four dimensions. We give complete details of how to use the uplift formulae to obtain the corresponding solutions in M theory. While the flow solutions appear to be singular from the four-dimensional perspective, we find that the eleven-dimensional solutions are much better behaved and give rise to interesting new classes of compactification geometries that are smooth, up to orbifolds, in the infra-red limit. Our solutions involve new phases in which M2 branes polarize partially or even completely into M5 branes. We derive the eleven-dimensional supersymmetries and show that the eleven-dimensional equations of motion and BPS equations are indeed satisfied as a consequence of their four-dimensional counterparts. Apart from elucidating a whole new class of eleven-dimensional Janus and flow solutions, our work provides extensive and highly non-trivial tests of the recently-derived uplift formulae.« less

  14. Toward Switchable Photovoltaic Effect via Tailoring Mobile Oxygen Vacancies in Perovskite Oxide Films.

    PubMed

    Ge, Chen; Jin, Kui-Juan; Zhang, Qing-Hua; Du, Jian-Yu; Gu, Lin; Guo, Hai-Zhong; Yang, Jing-Ting; Gu, Jun-Xing; He, Meng; Xing, Jie; Wang, Can; Lu, Hui-Bin; Yang, Guo-Zhen

    2016-12-21

    The defect chemistry of perovskite oxides involves the cause to most of their abundant functional properties, including interface magnetism, charge transport, ionic exchange, and catalytic activity. The possibility to achieve dynamic control over oxygen anion vacancies offers a unique opportunity for the development of appealing switchable devices, which at present are commonly based on ferroelectric materials. Herein, we report the discovery of a switchable photovoltaic effect, that the sign of the open voltage and the short circuit current can be reversed by inverting the polarity of the applied field, upon electrically tailoring the distribution of oxygen vacancies in perovskite oxide films. This phenomenon is demonstrated in lateral photovoltaic devices based on both ferroelectric BiFeO 3 and paraelectric SrTiO 3 films, under a reversed applied field whose magnitude is much smaller than the coercivity value of BiFeO 3 . The migration of oxygen vacancies was directly observed by employing an advanced annular bright-field scanning transmission electron microscopy technique with in situ biasing equipment. We conclude that the band bending induced by the motion of oxygen vacancies is the driving force for the reversible switching between two photovoltaic states. The present work can provide an active path for the design of novel switchable photovoltaic devices with a wide range of transition metal oxides in terms of the ionic degrees of freedom.

  15. Periodic solutions of the Hamilton-Jacobi equation with a periodic non-homogeneous term and Aubry-Mather theory

    DOE Office of Scientific and Technical Information (OSTI.GOV)

    Sobolevskii, A N

    It is proved that the one-dimensional Hamilton-Jacobi equation with a periodic non-homogeneous term admits a family of generalized solutions, each of which can be represented as the sum of a linear and a periodic function; a condition for the uniqueness of such a solution is given in terms of Aubry-Mather theory.

  16. Electron Correlation in Oxygen Vacancy in SrTiO3

    NASA Astrophysics Data System (ADS)

    Lin, Chungwei; Demkov, Alexander A.

    2014-03-01

    Oxygen vacancies are an important type of defect in transition metal oxides. In SrTiO3 they are believed to be the main donors in an otherwise intrinsic crystal. At the same time, a relatively deep gap state associated with the vacancy is widely reported. To explain this inconsistency we investigate the effect of electron correlation in an oxygen vacancy (OV) in SrTiO3. When taking correlation into account, we find that the OV-induced localized level can at most trap one electron, while the second electron occupies the conduction band. Our results offer a natural explanation of how the OV in SrTiO3 can produce a deep in-gap level (about 1 eV below the conduction band bottom) in photoemission, and at the same time be an electron donor. Our analysis implies an OV in SrTiO3 should be fundamentally regarded as a magnetic impurity, whose deep level is always partially occupied due to the strong Coulomb repulsion. An OV-based Anderson impurity model is derived, and its implications are discussed. This work was supported by Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences under award number DESC0008877.

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

    NASA Astrophysics Data System (ADS)

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

    2017-02-01

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

  18. Combined Molecular and Spin Dynamics Simulation of Lattice Vacancies in BCC Iron

    NASA Astrophysics Data System (ADS)

    Mudrick, Mark; Perera, Dilina; Eisenbach, Markus; Landau, David P.

    Using an atomistic model that treats translational and spin degrees of freedom equally, combined molecular and spin dynamics simulations have been performed to study dynamic properties of BCC iron at varying levels of defect impurity. Atomic interactions are described by an empirical many-body potential, and spin interactions with a Heisenberg-like Hamiltonian with a coordinate dependent exchange interaction. Equations of motion are solved numerically using the second-order Suzuki-Trotter decomposition for the time evolution operator. We analyze the spatial and temporal correlation functions for atomic displacements and magnetic order to obtain the effect of vacancy defects on the phonon and magnon excitations. We show that vacancy clusters in the material cause splitting of the characteristic transverse spin-wave excitations, indicating the production of additional excitation modes. Additionally, we investigate the coupling of the atomic and magnetic modes. These modes become more distinct with increasing vacancy cluster size. This material is based upon work supported by the U.S. Department of Energy Office of Science Graduate Student Research (SCGSR) program.

  19. The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science.

    PubMed

    Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H-J; Lederer, H

    2014-05-28

    Obtaining the eigenvalues and eigenvectors of large matrices is a key problem in electronic structure theory and many other areas of computational science. The computational effort formally scales as O(N(3)) with the size of the investigated problem, N (e.g. the electron count in electronic structure theory), and thus often defines the system size limit that practical calculations cannot overcome. In many cases, more than just a small fraction of the possible eigenvalue/eigenvector pairs is needed, so that iterative solution strategies that focus only on a few eigenvalues become ineffective. Likewise, it is not always desirable or practical to circumvent the eigenvalue solution entirely. We here review some current developments regarding dense eigenvalue solvers and then focus on the Eigenvalue soLvers for Petascale Applications (ELPA) library, which facilitates the efficient algebraic solution of symmetric and Hermitian eigenvalue problems for dense matrices that have real-valued and complex-valued matrix entries, respectively, on parallel computer platforms. ELPA addresses standard as well as generalized eigenvalue problems, relying on the well documented matrix layout of the Scalable Linear Algebra PACKage (ScaLAPACK) library but replacing all actual parallel solution steps with subroutines of its own. For these steps, ELPA significantly outperforms the corresponding ScaLAPACK routines and proprietary libraries that implement the ScaLAPACK interface (e.g. Intel's MKL). The most time-critical step is the reduction of the matrix to tridiagonal form and the corresponding backtransformation of the eigenvectors. ELPA offers both a one-step tridiagonalization (successive Householder transformations) and a two-step transformation that is more efficient especially towards larger matrices and larger numbers of CPU cores. ELPA is based on the MPI standard, with an early hybrid MPI-OpenMPI implementation available as well. Scalability beyond 10,000 CPU cores for problem

  20. Effects of Eu doping and O vacancy on the magnetic and optical properties of ZnO

    NASA Astrophysics Data System (ADS)

    Ling-Feng, Qu; Qing-Yu, Hou; Xiao-Fang, Jia; Zhen-Chao, Xu; Chun-Wang, Zhao

    2018-02-01

    We calculated the electronic structure and optical properties of Eu mono-doped ZnO systems with or without O vacancy. We also determined the relative energy of ferromagnetic and antiferromagnetic orders of Eu-double-doped ZnO systems. The double-doped systems possess high Curie temperature and achieve room temperature ferromagnetism. The magnetism in the Eu mono-doped system without O vacancy is caused by the -Eu3+-O2--Eu3+- bound magnetopolaron (BMP) model. The magnetism of Eu mono-doped ZnO systems with O vacancy is more stable than that without O vacancy, and such magnetism is attributed to the -Eu3+-VO++-Eu3+- BMP model. The absorption spectrum for mono-doped systems is red shifted, and this finding confirms that Eu-mono-doped ZnO is a candidate photocatalyst for various applications. Therefore, Eu-double-doped ZnO can be practically used as an unambiguous diluted magnetic semiconductor.