Tensor hypercontraction. II. Least-squares renormalization

NASA Astrophysics Data System (ADS)

Parrish, Robert M.; Hohenstein, Edward G.; Martínez, Todd J.; Sherrill, C. David

2012-12-01

The least-squares tensor hypercontraction (LS-THC) representation for the electron repulsion integral (ERI) tensor is presented. Recently, we developed the generic tensor hypercontraction (THC) ansatz, which represents the fourth-order ERI tensor as a product of five second-order tensors [E. G. Hohenstein, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 137, 044103 (2012)], 10.1063/1.4732310. Our initial algorithm for the generation of the THC factors involved a two-sided invocation of overlap-metric density fitting, followed by a PARAFAC decomposition, and is denoted PARAFAC tensor hypercontraction (PF-THC). LS-THC supersedes PF-THC by producing the THC factors through a least-squares renormalization of a spatial quadrature over the otherwise singular 1/r12 operator. Remarkably, an analytical and simple formula for the LS-THC factors exists. Using this formula, the factors may be generated with O(N^5) effort if exact integrals are decomposed, or O(N^4) effort if the decomposition is applied to density-fitted integrals, using any choice of density fitting metric. The accuracy of LS-THC is explored for a range of systems using both conventional and density-fitted integrals in the context of MP2. The grid fitting error is found to be negligible even for extremely sparse spatial quadrature grids. For the case of density-fitted integrals, the additional error incurred by the grid fitting step is generally markedly smaller than the underlying Coulomb-metric density fitting error. The present results, coupled with our previously published factorizations of MP2 and MP3, provide an efficient, robust O(N^4) approach to both methods. Moreover, LS-THC is generally applicable to many other methods in quantum chemistry.

Tensor hypercontraction. II. Least-squares renormalization.

PubMed

Parrish, Robert M; Hohenstein, Edward G; Martínez, Todd J; Sherrill, C David

2012-12-14

The least-squares tensor hypercontraction (LS-THC) representation for the electron repulsion integral (ERI) tensor is presented. Recently, we developed the generic tensor hypercontraction (THC) ansatz, which represents the fourth-order ERI tensor as a product of five second-order tensors [E. G. Hohenstein, R. M. Parrish, and T. J. Martínez, J. Chem. Phys. 137, 044103 (2012)]. Our initial algorithm for the generation of the THC factors involved a two-sided invocation of overlap-metric density fitting, followed by a PARAFAC decomposition, and is denoted PARAFAC tensor hypercontraction (PF-THC). LS-THC supersedes PF-THC by producing the THC factors through a least-squares renormalization of a spatial quadrature over the otherwise singular 1∕r(12) operator. Remarkably, an analytical and simple formula for the LS-THC factors exists. Using this formula, the factors may be generated with O(N(5)) effort if exact integrals are decomposed, or O(N(4)) effort if the decomposition is applied to density-fitted integrals, using any choice of density fitting metric. The accuracy of LS-THC is explored for a range of systems using both conventional and density-fitted integrals in the context of MP2. The grid fitting error is found to be negligible even for extremely sparse spatial quadrature grids. For the case of density-fitted integrals, the additional error incurred by the grid fitting step is generally markedly smaller than the underlying Coulomb-metric density fitting error. The present results, coupled with our previously published factorizations of MP2 and MP3, provide an efficient, robust O(N(4)) approach to both methods. Moreover, LS-THC is generally applicable to many other methods in quantum chemistry.

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

Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

NASA Astrophysics Data System (ADS)

Sayfutyarova, Elvira R.; Chan, Garnet Kin-Lic

2018-05-01

We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance g-tensors from density matrix renormalization group wavefunctions. We apply the technique to compute g-tensors for the TiF3 and CuCl42 - complexes, a [2Fe-2S] model of the active center of ferredoxins, and a Mn4CaO5 model of the S2 state of the oxygen evolving complex. These calculations raise the prospects of determining g-tensors in multireference calculations with a large number of open shells.

The total energy-momentum tensor for electromagnetic fields in a dielectric

NASA Astrophysics Data System (ADS)

Crenshaw, Michael E.

2017-08-01

Radiation pressure is an observable consequence of optically induced forces on materials. On cosmic scales, radiation pressure is responsible for the bending of the tails of comets as they pass near the sun. At a much smaller scale, optically induced forces are being investigated as part of a toolkit for micromanipulation and nanofabrication technology [1]. A number of practical applications of the mechanical effects of light-matter interaction are discussed by Qiu, et al. [2]. The promise of the nascent nanophotonic technology for manufacturing small, low-power, high-sensitivity sensors and other devices has likely motivated the substantial current interest in optical manipulation of materials at the nanoscale, see, for example, Ref. [2] and the references therein. While substantial progress toward optical micromanipulation has been achieved, e.g. optical tweezers [1], in this report we limit our consideration to the particular issue of optically induced forces on a transparent dielectric material. As a matter of electromagnetic theory, these forces remain indeterminate and controversial. Due to the potential applications in nanotechnology, the century-old debate regarding these forces, and the associated momentums, has ramped up considerably in the physics community. The energy-momentum tensor is the centerpiece of conservation laws for the unimpeded, inviscid, incompressible flow of non-interacting particles in the continuum limit in an otherwise empty volume. The foundations of the energy-momentum tensor and the associated tensor conservation theory come to electrodynamics from classical continuum dynamics by applying the divergence theorem to a Taylor series expansion of a property density field of a continuous flow in an otherwise empty volume. The dust tensor is a particularly simple example of an energy-momentum tensor that deals with particles of matter in the continuum limit in terms of the mass density ρm, energy density ρmc 2 , and momentum density ρmv. Newtonian fluids can behave very much like dust with the same energy-momentum tensor. The energy and momentum conservation properties of light propagating in the vacuum were long-ago cast in the energy-momentum tensor formalism in terms of the electromagnetic energy density and electromagnetic momentum density. However, extrapolating the tensor theory of energy-momentum conservation for propagation of light in the vacuum to propagation of light in a simple linear dielectric medium has proven to be problematic and controversial. A dielectric medium is not "otherwise empty" and it is typically assumed that optically induced forces accelerate and decelerate nanoscopic material constituents of the dielectric. The corresponding material energy-momentum tensor is added to the electromagnetic energy-momentum tensor to form the total energy-momentum tensor, thereby ensuring that the total energy and the total momentum of the thermodynamically closed system remain constant in time.

Revisiting HgCl 2: A solution- and solid-state 199Hg NMR and ZORA-DFT computational study

NASA Astrophysics Data System (ADS)

Taylor, R. E.; Carver, Colin T.; Larsen, Ross E.; Dmitrenko, Olga; Bai, Shi; Dybowski, C.

2009-07-01

The 199Hg chemical-shift tensor of solid HgCl 2 was determined from spectra of polycrystalline materials, using static and magic-angle spinning (MAS) techniques at multiple spinning frequencies and field strengths. The chemical-shift tensor of solid HgCl 2 is axially symmetric ( η = 0) within experimental error. The 199Hg chemical-shift anisotropy (CSA) of HgCl 2 in a frozen solution in dimethylsulfoxide (DMSO) is significantly smaller than that of the solid, implying that the local electronic structure in the solid is different from that of the material in solution. The experimental chemical-shift results (solution and solid state) are compared with those predicted by density functional theory (DFT) calculations using the zeroth-order regular approximation (ZORA) to account for relativistic effects. 199Hg spin-lattice relaxation of HgCl 2 dissolved in DMSO is dominated by a CSA mechanism, but a second contribution to relaxation arises from ligand exchange. Relaxation in the solid state is independent of temperature, suggesting relaxation by paramagnetic impurities or defects.

Reconstruction of apparent orthotropic conductivity tensor image using magnetic resonance electrical impedance tomography

NASA Astrophysics Data System (ADS)

Sajib, Saurav Z. K.; Kim, Ji Eun; Jeong, Woo Chul; Kim, Hyung Joong; Kwon, Oh In; Woo, Eung Je

2015-03-01

Magnetic resonance electrical impedance tomography visualizes current density and/or conductivity distributions inside an electrically conductive object. Injecting currents into the imaging object along at least two different directions, induced magnetic flux density data can be measured using a magnetic resonance imaging scanner. Without rotating the object inside the scanner, we can measure only one component of the magnetic flux density denoted as Bz. Since the biological tissues such as skeletal muscle and brain white matter show strong anisotropic properties, the reconstruction of anisotropic conductivity tensor is indispensable for the accurate observations in the biological systems. In this paper, we propose a direct method to reconstruct an axial apparent orthotropic conductivity tensor by using multiple Bz data subject to multiple injection currents. To investigate the anisotropic conductivity properties, we first recover the internal current density from the measured Bz data. From the recovered internal current density and the curl-free condition of the electric field, we derive an over-determined matrix system for determining the internal absolute orthotropic conductivity tensor. The over-determined matrix system is designed to use a combination of two loops around each pixel. Numerical simulations and phantom experimental results demonstrate that the proposed algorithm stably determines the orthotropic conductivity tensor.

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.

The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.

PubMed

Shenvi, Neil; van Aggelen, Helen; Yang, Yang; Yang, Weitao; Schwerdtfeger, Christine; Mazziotti, David

2013-08-07

Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral tensor and the two-particle excitation amplitudes used in the parametric 2-electron reduced density matrix (p2RDM) algorithm. Because only O(r) auxiliary functions are needed in both of these approximations, our overall algorithm can be shown to scale as O(r(4)), where r is the number of single-particle basis functions. We apply our algorithm to several small molecules, hydrogen chains, and alkanes to demonstrate its low formal scaling and practical utility. Provided we use enough auxiliary functions, we obtain accuracy similar to that of the standard p2RDM algorithm, somewhere between that of CCSD and CCSD(T).

Fractonic line excitations: An inroad from three-dimensional elasticity theory

NASA Astrophysics Data System (ADS)

Pai, Shriya; Pretko, Michael

2018-06-01

We demonstrate the existence of a fundamentally new type of excitation, fractonic lines, which are linelike excitations with the restricted mobility properties of fractons. These excitations, described using an amalgamation of higher-form gauge theories with symmetric tensor gauge theories, see direct physical realization as the topological lattice defects of ordinary three-dimensional quantum crystals. Starting with the more familiar elasticity theory, we show how theory maps onto a rank-4 tensor gauge theory, with phonons corresponding to gapless gauge modes and disclination defects corresponding to linelike charges. We derive flux conservation laws which lock these linelike excitations in place, analogous to the higher moment charge conservation laws of fracton theories. This way of encoding mobility restrictions of lattice defects could shed light on melting transitions in three dimensions. This new type of extended object may also be a useful tool in the search for improved quantum error-correcting codes in three dimensions.

Software Toolbox for Low-Frequency Conductivity and Current Density Imaging Using MRI.

PubMed

Sajib, Saurav Z K; Katoch, Nitish; Kim, Hyung Joong; Kwon, Oh In; Woo, Eung Je

2017-11-01

Low-frequency conductivity and current density imaging using MRI includes magnetic resonance electrical impedance tomography (MREIT), diffusion tensor MREIT (DT-MREIT), conductivity tensor imaging (CTI), and magnetic resonance current density imaging (MRCDI). MRCDI and MREIT provide current density and isotropic conductivity images, respectively, using current-injection phase MRI techniques. DT-MREIT produces anisotropic conductivity tensor images by incorporating diffusion weighted MRI into MREIT. These current-injection techniques are finding clinical applications in diagnostic imaging and also in transcranial direct current stimulation (tDCS), deep brain stimulation (DBS), and electroporation where treatment currents can function as imaging currents. To avoid adverse effects of nerve and muscle stimulations due to injected currents, conductivity tensor imaging (CTI) utilizes B1 mapping and multi-b diffusion weighted MRI to produce low-frequency anisotropic conductivity tensor images without injecting current. This paper describes numerical implementations of several key mathematical functions for conductivity and current density image reconstructions in MRCDI, MREIT, DT-MREIT, and CTI. To facilitate experimental studies of clinical applications, we developed a software toolbox for these low-frequency conductivity and current density imaging methods. This MR-based conductivity imaging (MRCI) toolbox includes 11 toolbox functions which can be used in the MATLAB environment. The MRCI toolbox is available at http://iirc.khu.ac.kr/software.html . Its functions were tested by using several experimental datasets, which are provided together with the toolbox. Users of the toolbox can focus on experimental designs and interpretations of reconstructed images instead of developing their own image reconstruction softwares. We expect more toolbox functions to be added from future research outcomes. Low-frequency conductivity and current density imaging using MRI includes magnetic resonance electrical impedance tomography (MREIT), diffusion tensor MREIT (DT-MREIT), conductivity tensor imaging (CTI), and magnetic resonance current density imaging (MRCDI). MRCDI and MREIT provide current density and isotropic conductivity images, respectively, using current-injection phase MRI techniques. DT-MREIT produces anisotropic conductivity tensor images by incorporating diffusion weighted MRI into MREIT. These current-injection techniques are finding clinical applications in diagnostic imaging and also in transcranial direct current stimulation (tDCS), deep brain stimulation (DBS), and electroporation where treatment currents can function as imaging currents. To avoid adverse effects of nerve and muscle stimulations due to injected currents, conductivity tensor imaging (CTI) utilizes B1 mapping and multi-b diffusion weighted MRI to produce low-frequency anisotropic conductivity tensor images without injecting current. This paper describes numerical implementations of several key mathematical functions for conductivity and current density image reconstructions in MRCDI, MREIT, DT-MREIT, and CTI. To facilitate experimental studies of clinical applications, we developed a software toolbox for these low-frequency conductivity and current density imaging methods. This MR-based conductivity imaging (MRCI) toolbox includes 11 toolbox functions which can be used in the MATLAB environment. The MRCI toolbox is available at http://iirc.khu.ac.kr/software.html . Its functions were tested by using several experimental datasets, which are provided together with the toolbox. Users of the toolbox can focus on experimental designs and interpretations of reconstructed images instead of developing their own image reconstruction softwares. We expect more toolbox functions to be added from future research outcomes.

Development of a vector-tensor system to measure the absolute magnetic flux density and its gradient in magnetically shielded rooms.

PubMed

Voigt, J; Knappe-Grüneberg, S; Gutkelch, D; Haueisen, J; Neuber, S; Schnabel, A; Burghoff, M

2015-05-01

Several experiments in fundamental physics demand an environment of very low, homogeneous, and stable magnetic fields. For the magnetic characterization of such environments, we present a portable SQUID system that measures the absolute magnetic flux density vector and the gradient tensor. This vector-tensor system contains 13 integrated low-critical temperature (LTc) superconducting quantum interference devices (SQUIDs) inside a small cylindrical liquid helium Dewar with a height of 31 cm and 37 cm in diameter. The achievable resolution depends on the flux density of the field under investigation and its temporal drift. Inside a seven-layer mu-metal shield, an accuracy better than ±23 pT for the components of the static magnetic field vector and ±2 pT/cm for each of the nine components of the gradient tensor is reached by using the shifting method.

Development of a vector-tensor system to measure the absolute magnetic flux density and its gradient in magnetically shielded rooms

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

Voigt, J.; Knappe-Grüneberg, S.; Gutkelch, D.

2015-05-15

Several experiments in fundamental physics demand an environment of very low, homogeneous, and stable magnetic fields. For the magnetic characterization of such environments, we present a portable SQUID system that measures the absolute magnetic flux density vector and the gradient tensor. This vector-tensor system contains 13 integrated low-critical temperature (LTc) superconducting quantum interference devices (SQUIDs) inside a small cylindrical liquid helium Dewar with a height of 31 cm and 37 cm in diameter. The achievable resolution depends on the flux density of the field under investigation and its temporal drift. Inside a seven-layer mu-metal shield, an accuracy better than ±23more » pT for the components of the static magnetic field vector and ±2 pT/cm for each of the nine components of the gradient tensor is reached by using the shifting method.« less

Theory of electron g-tensor in bulk and quantum-well semiconductors

NASA Astrophysics Data System (ADS)

Lau, Wayne H.; Flatte', Michael E.

2004-03-01

We present quantitative calculations for the electron g-tensors in bulk and quantum-well semiconductors based on a generalized P.p envelope function theory solved in a fourteen-band restricted basis set. The dependences of g-tensor on structure, magnetic field, carrier density, temperature, and spin polarization have been explored and will be described. It is found that at temperatures of a few Kelvin and fields of a few Tesla, the g-tensors for bulk semiconductors develop quasi-steplike dependences on carrier density or magnetic field due to magnetic quantization, and this effect is even more pronounced in quantum-well semiconductors due to the additional electric quantization along the growth direction. The influence of quantum confinement on the electron g-tensors in QWs is studied by examining the dependence of electron g-tensors on well width. Excellent agreement between these calculated electron g-tensors and measurements [1-2] is found for GaAs/AlGaAs QWs. This work was supported by DARPA/ARO. [1] A. Malinowski and R. T. Harley, Phys. Rev. B 62, 2051 (2000);[2] Le Jeune et al., Semicond. Sci. Technol. 12, 380 (1997).

Gravity Gradient Tensor of Arbitrary 3D Polyhedral Bodies with up to Third-Order Polynomial Horizontal and Vertical Mass Contrasts

NASA Astrophysics Data System (ADS)

Ren, Zhengyong; Zhong, Yiyuan; Chen, Chaojian; Tang, Jingtian; Kalscheuer, Thomas; Maurer, Hansruedi; Li, Yang

2018-03-01

During the last 20 years, geophysicists have developed great interest in using gravity gradient tensor signals to study bodies of anomalous density in the Earth. Deriving exact solutions of the gravity gradient tensor signals has become a dominating task in exploration geophysics or geodetic fields. In this study, we developed a compact and simple framework to derive exact solutions of gravity gradient tensor measurements for polyhedral bodies, in which the density contrast is represented by a general polynomial function. The polynomial mass contrast can continuously vary in both horizontal and vertical directions. In our framework, the original three-dimensional volume integral of gravity gradient tensor signals is transformed into a set of one-dimensional line integrals along edges of the polyhedral body by sequentially invoking the volume and surface gradient (divergence) theorems. In terms of an orthogonal local coordinate system defined on these edges, exact solutions are derived for these line integrals. We successfully derived a set of unified exact solutions of gravity gradient tensors for constant, linear, quadratic and cubic polynomial orders. The exact solutions for constant and linear cases cover all previously published vertex-type exact solutions of the gravity gradient tensor for a polygonal body, though the associated algorithms may differ in numerical stability. In addition, to our best knowledge, it is the first time that exact solutions of gravity gradient tensor signals are derived for a polyhedral body with a polynomial mass contrast of order higher than one (that is quadratic and cubic orders). Three synthetic models (a prismatic body with depth-dependent density contrasts, an irregular polyhedron with linear density contrast and a tetrahedral body with horizontally and vertically varying density contrasts) are used to verify the correctness and the efficiency of our newly developed closed-form solutions. Excellent agreements are obtained between our solutions and other published exact solutions. In addition, stability tests are performed to demonstrate that our exact solutions can safely be used to detect shallow subsurface targets.

X-Ray Microdiffraction as a Probe to Reveal Flux Divergences in Interconnects

NASA Astrophysics Data System (ADS)

Spolenak, R.; Tamura, N.; Patel, J. R.

2006-02-01

Most reliability issues in interconnect systems occur at a local scale and many of them include the local build-up of stresses. Typical failure mechanisms are electromigration and stress voiding in interconnect lines and fatigue in surface acoustic wave devices. Thus a local probe is required for the investigation of these phenomena. In this paper the application of the Laue microdiffraction technique to investigate flux divergences in interconnect systems will be described. The deviatoric strain tensor of single grains can be correlated with the local microstructure, orientation and defect density. Especially the latter led to recent results about the correlation of stress build-up and orientation in Cu lines and electromigration-induced grain rotation in Cu and Al lines.

Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm

NASA Astrophysics Data System (ADS)

Nakatani, Naoki; Chan, Garnet Kin-Lic

2013-04-01

We investigate tree tensor network states for quantum chemistry. Tree tensor network states represent one of the simplest generalizations of matrix product states and the density matrix renormalization group. While matrix product states encode a one-dimensional entanglement structure, tree tensor network states encode a tree entanglement structure, allowing for a more flexible description of general molecules. We describe an optimal tree tensor network state algorithm for quantum chemistry. We introduce the concept of half-renormalization which greatly improves the efficiency of the calculations. Using our efficient formulation we demonstrate the strengths and weaknesses of tree tensor network states versus matrix product states. We carry out benchmark calculations both on tree systems (hydrogen trees and π-conjugated dendrimers) as well as non-tree molecules (hydrogen chains, nitrogen dimer, and chromium dimer). In general, tree tensor network states require much fewer renormalized states to achieve the same accuracy as matrix product states. In non-tree molecules, whether this translates into a computational savings is system dependent, due to the higher prefactor and computational scaling associated with tree algorithms. In tree like molecules, tree network states are easily superior to matrix product states. As an illustration, our largest dendrimer calculation with tree tensor network states correlates 110 electrons in 110 active orbitals.

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Hohenstein, Edward G.; Parrish, Robert M.; Martínez, Todd J.

2012-07-01

Many approximations have been developed to help deal with the O(N4) growth of the electron repulsion integral (ERI) tensor, where N is the number of one-electron basis functions used to represent the electronic wavefunction. Of these, the density fitting (DF) approximation is currently the most widely used despite the fact that it is often incapable of altering the underlying scaling of computational effort with respect to molecular size. We present a method for exploiting sparsity in three-center overlap integrals through tensor decomposition to obtain a low-rank approximation to density fitting (tensor hypercontraction density fitting or THC-DF). This new approximation reduces the 4th-order ERI tensor to a product of five matrices, simultaneously reducing the storage requirement as well as increasing the flexibility to regroup terms and reduce scaling behavior. As an example, we demonstrate such a scaling reduction for second- and third-order perturbation theory (MP2 and MP3), showing that both can be carried out in O(N4) operations. This should be compared to the usual scaling behavior of O(N5) and O(N6) for MP2 and MP3, respectively. The THC-DF technique can also be applied to other methods in electronic structure theory, such as coupled-cluster and configuration interaction, promising significant gains in computational efficiency and storage reduction.

The competition of particle-vibration coupling and tensor interaction in spherical nuclei

NASA Astrophysics Data System (ADS)

Afanasjev, Anatoli; Litvinova, Elena

2014-09-01

The search for missing terms in the energy density functionals (EDF) is one of the leading directions in the development of nuclear density functional theory (DFT). Tensor force is one of possible candidates. However, despite extensive studies the questions about its effective strength and unambiguous signals still remain open. One of the main experimental benchmarks for the studies of tensor interaction is provided by the data on the single-particle states in the N = 82 and Z = 50 isotopes. The energy splittings of the proton h11 / 2 and g7 / 2 states in the Z = 50 isotopes and neutron 1i13 / 2 and 1h9 / 2 states in the N = 82 isotones are used in the definition of tensor force in the Skyrme DFT. However, in experiment these states are not ``mean-field'' states because of coupling with vibrations. Employing relativistic particle-vibration coupling (PVC) model we show that many features of these splittings can be reproduced when PVC is taken into account. This suggests the competition of PVC and tensor interaction and that tensor interaction should be weaker as compared with previous estimates. The search for missing terms in the energy density functionals (EDF) is one of the leading directions in the development of nuclear density functional theory (DFT). Tensor force is one of possible candidates. However, despite extensive studies the questions about its effective strength and unambiguous signals still remain open. One of the main experimental benchmarks for the studies of tensor interaction is provided by the data on the single-particle states in the N = 82 and Z = 50 isotopes. The energy splittings of the proton h11 / 2 and g7 / 2 states in the Z = 50 isotopes and neutron 1i13 / 2 and 1h9 / 2 states in the N = 82 isotones are used in the definition of tensor force in the Skyrme DFT. However, in experiment these states are not ``mean-field'' states because of coupling with vibrations. Employing relativistic particle-vibration coupling (PVC) model we show that many features of these splittings can be reproduced when PVC is taken into account. This suggests the competition of PVC and tensor interaction and that tensor interaction should be weaker as compared with previous estimates. This work has been supported by the U.S. Department of Energy under the Grant DE-FG02-07ER41459 and National Science Foundation Award PHY-1204486.

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

Durrer, Ruth; Tansella, Vittorio, E-mail: ruth.durrer@unige.ch, E-mail: vittorio.tansella@unige.ch

We derive the contribution to relativistic galaxy number count fluctuations from vector and tensor perturbations within linear perturbation theory. Our result is consistent with the the relativistic corrections to number counts due to scalar perturbation, where the Bardeen potentials are replaced with line-of-sight projection of vector and tensor quantities. Since vector and tensor perturbations do not lead to density fluctuations the standard density term in the number counts is absent. We apply our results to vector perturbations which are induced from scalar perturbations at second order and give numerical estimates of their contributions to the power spectrum of relativistic galaxymore » number counts.« less

Spin polarized phases in strongly interacting matter: Interplay between axial-vector and tensor mean fields

NASA Astrophysics Data System (ADS)

Maruyama, Tomoyuki; Nakano, Eiji; Yanase, Kota; Yoshinaga, Naotaka

2018-06-01

The spontaneous spin polarization of strongly interacting matter due to axial-vector- and tensor-type interactions is studied at zero temperature and high baryon-number densities. We start with the mean-field Lagrangian for the axial-vector and tensor interaction channels and find in the chiral limit that the spin polarization due to the tensor mean field (U ) takes place first as the density increases for sufficiently strong coupling constants, and then the spin polarization due to the axial-vector mean field (A ) emerges in the region of the finite tensor mean field. This can be understood as making the axial-vector mean-field finite requires a broken chiral symmetry somehow, which is achieved by the finite tensor mean field in the present case. It is also found from the symmetry argument that there appear the type I (II) Nambu-Goldstone modes with a linear (quadratic) dispersion in the spin polarized phase with U ≠0 and A =0 (U ≠0 and A ≠0 ), although these two phases exhibit the same symmetry breaking pattern.

On the tidal-energy tensor for two homogeneous coaxial ellipsoids

NASA Astrophysics Data System (ADS)

Caimmi, R.; Secco, L.

2001-10-01

The tidal-energy tensor for two homogeneous and coaxial ellipsoids, one lying completely within the other, is investigated in connection with the tidal action exerted by the outer ellipsoid on the inner one. Making reference to the explicit expression found in a previous paper of ours, it is shown that the generic component of the tidal-energy tensor, (i) may be expressed as the product of the corresponding component of the self-energy tensor related to the inner ellipsoid, by the density ratio, and the shape factor ratio, and (ii) equals the one due to any homogeneous, outer ellipsoid, for which the product of the density and a specified shape factor remains unchanged; in particular, the outer ellipsoid may be similar and similarly placed with respect to the inner one. In addition, an explicit expression for the Clausius-virial tensor is derived. Analogous results for the corresponding scalar quantities are also given. Further attention is paid to the particular case of spheroids.

Ab initio and DFT studies of the spin-orbit and spin-spin contributions to the zero-field splitting tensors of triplet nitrenes with aryl scaffolds.

PubMed

Sugisaki, Kenji; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Kitagawa, Masahiro; Takui, Takeji

2011-04-21

Spin-orbit and spin-spin contributions to the zero-field splitting (ZFS) tensors (D tensors) of spin-triplet phenyl-, naphthyl-, and anthryl-nitrenes in their ground state are investigated by quantum chemical calculations, focusing on the effects of the ring size and substituted position of nitrene on the D tensor. A hybrid CASSCF/MRMP2 approach to the spin-orbit term of the D tensor (D(SO) tensor), which was recently proposed by us, has shown that the spin-orbit contribution to the entire D value, termed the ZFS parameter or fine-structure constant, is about 10% in all the arylnitrenes under study and less depends on the size and connectivity of the aryl groups. Order of the absolute values for D(SO) can be explained by the perturbation on the energy level and spatial distributions of π-SOMO through the orbital interaction between SOMO of the nitrene moiety and frontier orbitals of the aryl scaffolds. Spin-spin contribution to the D tensor (D(SS) tensor) has been calculated in terms of the McWeeny-Mizuno equation with the DFT/EPR-II spin densities. The D(SS) value calculated with the RO-B3LYP spin density agrees well with the D(Exptl) -D(SO) reference value in phenylnitrene, but agreement with the reference value gradually becomes worse as the D value decreases. Exchange-correlation functional dependence on the D(SS) tensor has been explored with standard 23 exchange-correlation functionals in both RO- and U-DFT methodologies, and the RO-HCTH/407 method gives the best agreement with the D(Exptl) -D(SO) reference value. Significant exchange-correlation functional dependence is observed in spin-delocalized systems such as 9-anthrylnitrene (6). By employing the hybrid CASSCF/MRMP2 approach and the McWeeny-Mizuno equation combined with the RO-HCTH/407/EPR-II//U-HCTH/407/6-31G* spin densities for D(SO) and D(SS), respectively, a quantitative agreement with the experiment is achieved with errors less than 10% in all the arylnitrenes under study. Guidelines to the putative approaches to D(SS) tensor calculations are given.

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

PubMed

Cuny, Jérôme; Furet, Eric; Gautier, Régis; Le Pollès, Laurent; Pickard, Chris J; d'Espinose de Lacaillerie, Jean-Baptiste

2009-12-21

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

A Geometric Framework for the Kinematics of Crystals With Defects

DTIC Science & Technology

2006-02-01

which parallel transport preserves dot products of vectors, i.e. r G G ¼ 0. It is called the Levi - Civita connection [57] or the Riemannian connection...yielding a null covariant derivative of the metric tensor is called a metric connection. The Levi – Civita connection of (8) is metric. Note that in...tensor formed by inserting the Levi – Civita con- nection (8) into (10). A geometric space B0 with metric G having R G ¼ 0 is called flat. One may show

Tensor numerical methods in quantum chemistry: from Hartree-Fock to excitation energies.

PubMed

Khoromskaia, Venera; Khoromskij, Boris N

2015-12-21

We resume the recent successes of the grid-based tensor numerical methods and discuss their prospects in real-space electronic structure calculations. These methods, based on the low-rank representation of the multidimensional functions and integral operators, first appeared as an accurate tensor calculus for the 3D Hartree potential using 1D complexity operations, and have evolved to entirely grid-based tensor-structured 3D Hartree-Fock eigenvalue solver. It benefits from tensor calculation of the core Hamiltonian and two-electron integrals (TEI) in O(n log n) complexity using the rank-structured approximation of basis functions, electron densities and convolution integral operators all represented on 3D n × n × n Cartesian grids. The algorithm for calculating TEI tensor in a form of the Cholesky decomposition is based on multiple factorizations using algebraic 1D "density fitting" scheme, which yield an almost irreducible number of product basis functions involved in the 3D convolution integrals, depending on a threshold ε > 0. The basis functions are not restricted to separable Gaussians, since the analytical integration is substituted by high-precision tensor-structured numerical quadratures. The tensor approaches to post-Hartree-Fock calculations for the MP2 energy correction and for the Bethe-Salpeter excitation energies, based on using low-rank factorizations and the reduced basis method, were recently introduced. Another direction is towards the tensor-based Hartree-Fock numerical scheme for finite lattices, where one of the numerical challenges is the summation of electrostatic potentials of a large number of nuclei. The 3D grid-based tensor method for calculation of a potential sum on a L × L × L lattice manifests the linear in L computational work, O(L), instead of the usual O(L(3) log L) scaling by the Ewald-type approaches.

Stresses in curved nematic membranes.

PubMed

Santiago, J A

2018-05-01

Ordering configurations of a director field on a curved membrane induces stress. In this work, we present a theoretical framework to calculate the stress tensor and the torque as a consequence of the nematic ordering; we use the variational principle and invariance of the energy under Euclidean motions. Euler-Lagrange equations of the membrane as well as the corresponding boundary conditions also appear as natural results. The stress tensor found includes attraction-repulsion forces between defects; likewise, defects are attracted to patches with the same sign in Gaussian curvature. These forces are mediated by the Green function of the Laplace-Beltrami operator of the surface. In addition, we find nonisotropic forces that involve derivatives of the Green function and the Gaussian curvature, even in the normal direction to the membrane. We examine the case of axial membranes to analyze the spherical one. For spherical vesicles we find the modified Young-Laplace law as a consequence of the nematic texture. In the case of spherical cap with defect at the north pole, we find that the force is repulsive with respect to the north pole, indicating that it is an unstable equilibrium point.

Stresses in curved nematic membranes

NASA Astrophysics Data System (ADS)

Santiago, J. A.

2018-05-01

Ordering configurations of a director field on a curved membrane induces stress. In this work, we present a theoretical framework to calculate the stress tensor and the torque as a consequence of the nematic ordering; we use the variational principle and invariance of the energy under Euclidean motions. Euler-Lagrange equations of the membrane as well as the corresponding boundary conditions also appear as natural results. The stress tensor found includes attraction-repulsion forces between defects; likewise, defects are attracted to patches with the same sign in Gaussian curvature. These forces are mediated by the Green function of the Laplace-Beltrami operator of the surface. In addition, we find nonisotropic forces that involve derivatives of the Green function and the Gaussian curvature, even in the normal direction to the membrane. We examine the case of axial membranes to analyze the spherical one. For spherical vesicles we find the modified Young-Laplace law as a consequence of the nematic texture. In the case of spherical cap with defect at the north pole, we find that the force is repulsive with respect to the north pole, indicating that it is an unstable equilibrium point.

BRIEF COMMUNICATION: A note on the Coulomb collision operator in curvilinear coordinates

NASA Astrophysics Data System (ADS)

Goncharov, P. R.

2010-10-01

The dynamic friction force, diffusion tensor, flux density in velocity space and Coulomb collision term are expressed in curvilinear coordinates via Trubnikov potential functions corresponding to each species of a background plasma. For comparison, explicit formulae are given for the dynamic friction force, diffusion tensor and collisional flux density in velocity space in curvilinear coordinates via Rosenbluth potential functions summed over all species of the background plasma.

Diffusion in shear flow

NASA Astrophysics Data System (ADS)

Dufty, J. W.

1984-09-01

Diffusion of a tagged particle in a fluid with uniform shear flow is described. The continuity equation for the probability density describing the position of the tagged particle is considered. The diffusion tensor is identified by expanding the irreversible part of the probability current to first order in the gradient of the probability density, but with no restriction on the shear rate. The tensor is expressed as the time integral of a nonequilibrium autocorrelation function for the velocity of the tagged particle in its local fluid rest frame, generalizing the Green-Kubo expression to the nonequilibrium state. The tensor is evaluated from results obtained previously for the velocity autocorrelation function that are exact for Maxwell molecules in the Boltzmann limit. The effects of viscous heating are included and the dependence on frequency and shear rate is displayed explicitly. The mode-coupling contributions to the frequency and shear-rate dependent diffusion tensor are calculated.

Investigation of 3C-SiC/SiO2 interfacial point defects from ab initio g-tensor calculations and electron paramagnetic resonance measurements

NASA Astrophysics Data System (ADS)

Nugraha, T. A.; Rohrmueller, M.; Gerstmann, U.; Greulich-Weber, S.; Stellhorn, A.; Cantin, J. L.; von Bardeleben, J.; Schmidt, W. G.; Wippermann, S.

SiC is widely used in high-power, high-frequency electronic devices. Recently, it has also been employed as a building block in nanocomposites used as light absorbers in solar energy conversion devices. Analogous to Si, SiC features SiO2 as native oxide that can be used for passivation and insulating layers. However, a significant number of defect states are reported to form at SiC/SiO2 interfaces, limiting mobility and increasing recombination of free charge carriers. We investigated the growth of oxide on different 3C-SiC surfaces from first principles. Carbon antisite Csi defects are found to be strongly stabilized in particular at the interface, because carbon changes its hybridization from sp3 in the SiC-bulk to sp2 at the interface, creating a dangling bond inside a porous region of the SiO2 passivating layer. Combining ab initio g-tensor calculations and electron paramagnetic resonance (EPR) measurements, we show that Csi defects explain the measured EPR signatures, while the hyperfine structure allows to obtain local structural information of the oxide layer. Financial support from BMBF NanoMatFutur Grant 13N12972 and DFG priority program SPP-1601 is gratefully acknowledged.

Eigenvector of gravity gradient tensor for estimating fault dips considering fault type

NASA Astrophysics Data System (ADS)

Kusumoto, Shigekazu

2017-12-01

The dips of boundaries in faults and caldera walls play an important role in understanding their formation mechanisms. The fault dip is a particularly important parameter in numerical simulations for hazard map creation as the fault dip affects estimations of the area of disaster occurrence. In this study, I introduce a technique for estimating the fault dip using the eigenvector of the observed or calculated gravity gradient tensor on a profile and investigating its properties through numerical simulations. From numerical simulations, it was found that the maximum eigenvector of the tensor points to the high-density causative body, and the dip of the maximum eigenvector closely follows the dip of the normal fault. It was also found that the minimum eigenvector of the tensor points to the low-density causative body and that the dip of the minimum eigenvector closely follows the dip of the reverse fault. It was shown that the eigenvector of the gravity gradient tensor for estimating fault dips is determined by fault type. As an application of this technique, I estimated the dip of the Kurehayama Fault located in Toyama, Japan, and obtained a result that corresponded to conventional fault dip estimations by geology and geomorphology. Because the gravity gradient tensor is required for this analysis, I present a technique that estimates the gravity gradient tensor from the gravity anomaly on a profile.

Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

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

Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo

2016-02-01

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electricmore » field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.« less

Linear and angular coherence momenta in the classical second-order coherence theory of vector electromagnetic fields.

PubMed

Wang, Wei; Takeda, Mitsuo

2006-09-01

A new concept of vector and tensor densities is introduced into the general coherence theory of vector electromagnetic fields that is based on energy and energy-flow coherence tensors. Related coherence conservation laws are presented in the form of continuity equations that provide new insights into the propagation of second-order correlation tensors associated with stationary random classical electromagnetic fields.

Gauge-origin dependence in electronic g-tensor calculations

NASA Astrophysics Data System (ADS)

Glasbrenner, Michael; Vogler, Sigurd; Ochsenfeld, Christian

2018-06-01

We present a benchmark study on the gauge-origin dependence of the electronic g-tensor using data from unrestricted density functional theory calculations with the spin-orbit mean field ansatz. Our data suggest in accordance with previous studies that g-tensor calculations employing a common gauge-origin are sufficiently accurate for small molecules; however, for extended molecules, the introduced errors can become relevant and significantly exceed the basis set error. Using calculations with the spin-orbit mean field ansatz and gauge-including atomic orbitals as a reference, we furthermore show that the accuracy and reliability of common gauge-origin approaches in larger molecules depends strongly on the locality of the spin density distribution. We propose a new pragmatic ansatz for choosing the gauge-origin which takes the spin density distribution into account and gives reasonably accurate values for molecules with a single localized spin center. For more general cases like molecules with several spatially distant spin centers, common gauge-origin approaches are shown to be insufficient for consistently achieving high accuracy. Therefore the computation of g-tensors using distributed gauge-origin methods like gauge-including atomic orbitals is considered as the ideal approach and is recommended for larger molecular systems.

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory.

PubMed

Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso; Simon-Bastida, Patricia; Calaminici, Patrizia; Köster, Andreas M

2015-09-14

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H(12)C-(12)CH-DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

TensorCalculator: exploring the evolution of mechanical stress in the CCMV capsid

NASA Astrophysics Data System (ADS)

Kononova, Olga; Maksudov, Farkhad; Marx, Kenneth A.; Barsegov, Valeri

2018-01-01

A new computational methodology for the accurate numerical calculation of the Cauchy stress tensor, stress invariants, principal stress components, von Mises and Tresca tensors is developed. The methodology is based on the atomic stress approach which permits the calculation of stress tensors, widely used in continuum mechanics modeling of materials properties, using the output from the MD simulations of discrete atomic and C_α -based coarse-grained structural models of biological particles. The methodology mapped into the software package TensorCalculator was successfully applied to the empty cowpea chlorotic mottle virus (CCMV) shell to explore the evolution of mechanical stress in this mechanically-tested specific example of a soft virus capsid. We found an inhomogeneous stress distribution in various portions of the CCMV structure and stress transfer from one portion of the virus structure to another, which also points to the importance of entropic effects, often ignored in finite element analysis and elastic network modeling. We formulate a criterion for elastic deformation using the first principal stress components. Furthermore, we show that von Mises and Tresca stress tensors can be used to predict the onset of a viral capsid’s mechanical failure, which leads to total structural collapse. TensorCalculator can be used to study stress evolution and dynamics of defects in viral capsids and other large-size protein assemblies.

Instability in bacterial populations and the curvature tensor

NASA Astrophysics Data System (ADS)

Melgarejo, Augusto; Langoni, Laura; Ruscitti, Claudia

2016-09-01

In the geometry associated with equilibrium thermodynamics the scalar curvature Rs is a measure of the volume of correlation, and therefore the singularities of Rs indicates the system instabilities. We explore the use of a similar approach to study instabilities in non-equilibrium systems and we choose as a test example, a colony of bacteria. In this regard we follow the proposal made by Obata et al. of using the curvature tensor for studying system instabilities. Bacterial colonies are often found in nature in concentrated biofilms, or other colony types, which can grow into spectacular patterns visible under the microscope. For instance, it is known that a decrease of bacterial motility with density can promote separation into bulk phases of two coexisting densities; this is opposed to the logistic law for birth and death that allows only a single uniform density to be stable. Although this homogeneous configuration is stable in the absence of bacterial interactions, without logistic growth, a density-dependent swim speed v(ρ) leads to phase separation via a spinodal instability. Thus we relate the singularities in the curvature tensor R to the spinodal instability, that is the appearance of regions of different densities of bacteria.

Analytical structure, dynamics, and coarse graining of a kinetic model of an active fluid

NASA Astrophysics Data System (ADS)

Gao, Tong; Betterton, Meredith D.; Jhang, An-Sheng; Shelley, Michael J.

2017-09-01

We analyze one of the simplest active suspensions with complex dynamics: a suspension of immotile "extensor" particles that exert active extensile dipolar stresses on the fluid in which they are immersed. This is relevant to several experimental systems, such as recently studied tripartite rods that create extensile flows by consuming a chemical fuel. We first describe the system through a Doi-Onsager kinetic theory based on microscopic modeling. This theory captures the active stresses produced by the particles that can drive hydrodynamic instabilities, as well as the steric interactions of rodlike particles that lead to nematic alignment. This active nematic system yields complex flows and disclination defect dynamics very similar to phenomenological Landau-deGennes Q -tensor theories for active nematic fluids, as well as by more complex Doi-Onsager theories for polar microtubule-motor-protein systems. We apply the quasiequilibrium Bingham closure, used to study suspensions of passive microscopic rods, to develop a nonstandard Q -tensor theory. We demonstrate through simulation that this B Q -tensor theory gives an excellent analytical and statistical accounting of the suspension's complex dynamics, at a far reduced computational cost. Finally, we apply the B Q -tensor model to study the dynamics of extensor suspensions in circular and biconcave domains. In circular domains, we reproduce previous results for systems with weak nematic alignment, but for strong alignment we find unusual dynamics with activity-controlled defect production and absorption at the boundaries of the domain. In biconcave domains, a Fredericks-like transition occurs as the width of the neck connecting the two disks is varied.

Tensor Fermi liquid parameters in nuclear matter from chiral effective field theory

NASA Astrophysics Data System (ADS)

Holt, J. W.; Kaiser, N.; Whitehead, T. R.

2018-05-01

We compute from chiral two- and three-body forces the complete quasiparticle interaction in symmetric nuclear matter up to twice nuclear matter saturation density. Second-order perturbative contributions that account for Pauli blocking and medium polarization are included, allowing for an exploration of the full set of central and noncentral operator structures permitted by symmetries and the long-wavelength limit. At the Hartree-Fock level, the next-to-next-to-leading order three-nucleon force contributes to all noncentral interactions, and their strengths grow approximately linearly with the nucleon density up to that of saturated nuclear matter. Three-body forces are shown to enhance the already strong proton-neutron effective tensor interaction, while the corresponding like-particle tensor force remains small. We also find a large isovector cross-vector interaction but small center-of-mass tensor interactions in the isoscalar and isovector channels. The convergence of the expansion of the noncentral quasiparticle interaction in Landau parameters and Legendre polynomials is studied in detail.

Projector Augmented-Wave formulation of response to strain and electric field perturbation within the density-functional perturbation theory

NASA Astrophysics Data System (ADS)

Martin, Alexandre; Torrent, Marc; Caracas, Razvan

2015-03-01

A formulation of the response of a system to strain and electric field perturbations in the pseudopotential-based density functional perturbation theory (DFPT) has been proposed by D.R Hamman and co-workers. It uses an elegant formalism based on the expression of DFT total energy in reduced coordinates, the key quantity being the metric tensor and its first and second derivatives. We propose to extend this formulation to the Projector Augmented-Wave approach (PAW). In this context, we express the full elastic tensor including the clamped-atom tensor, the atomic-relaxation contributions (internal stresses) and the response to electric field change (piezoelectric tensor and effective charges). With this we are able to compute the elastic tensor for all materials (metals and insulators) within a fully analytical formulation. The comparison with finite differences calculations on simple systems shows an excellent agreement. This formalism has been implemented in the plane-wave based DFT ABINIT code. We apply it to the computation of elastic properties and seismic-wave velocities of iron with impurity elements. By analogy with the materials contained in meteorites, tested impurities are light elements (H, O, C, S, Si).

Minkowski Tensors in Two Dimensions: Probing the Morphology and Isotropy of the Matter and Galaxy Density Fields

NASA Astrophysics Data System (ADS)

Appleby, Stephen; Chingangbam, Pravabati; Park, Changbom; Hong, Sungwook E.; Kim, Juhan; Ganesan, Vidhya

2018-05-01

We apply the Minkowski tensor statistics to two-dimensional slices of the three-dimensional matter density field. The Minkowski tensors are a set of functions that are sensitive to directionally dependent signals in the data and, furthermore, can be used to quantify the mean shape of density fields. We begin by reviewing the definition of Minkowski tensors and introducing a method of calculating them from a discretely sampled field. Focusing on the statistic {W}21,1—a 2 × 2 matrix—we calculate its value for both the entire excursion set and individual connected regions and holes within the set. To study the morphology of structures within the excursion set, we calculate the eigenvalues λ 1, λ 2 for the matrix {W}21,1 of each distinct connected region and hole and measure their mean shape using the ratio β \\equiv < {λ }2/{λ }1> . We compare both {W}21,1 and β for a Gaussian field and a smoothed density field generated from the latest Horizon Run 4 cosmological simulation to study the effect of gravitational collapse on these functions. The global statistic {W}21,1 is essentially independent of gravitational collapse, as the process maintains statistical isotropy. However, β is modified significantly, with overdensities becoming relatively more circular compared to underdensities at low redshifts. When applying the statistics to a redshift-space distorted density field, the matrix {W}21,1 is no longer proportional to the identity matrix, and measurements of its diagonal elements can be used to probe the large-scale velocity field.

Dielectric tensor elements for the description of waves in rotating inhomogeneous magnetized plasma spheroids

NASA Astrophysics Data System (ADS)

Abdoli-Arani, A.; Ramezani-Arani, R.

2012-11-01

The dielectric permittivity tensor elements of a rotating cold collisionless plasma spheroid in an external magnetic field with toroidal and axial components are obtained. The effects of inhomogeneity in the densities of charged particles and the initial toroidal velocity on the dielectric permittivity tensor and field equations are investigated. The field components in terms of their toroidal components are calculated and it is shown that the toroidal components of the electric and magnetic fields are coupled by two differential equations. The influence of thermal and collisional effects on the dielectric tensor and field equations in the rotating plasma spheroid are also investigated. In the limiting spherical case, the dielectric tensor of a stationary magnetized collisionless cold plasma sphere is presented.

Einstein-Cartan Gravity with Torsion Field Serving as an Origin for the Cosmological Constant or Dark Energy Density

NASA Astrophysics Data System (ADS)

Ivanov, A. N.; Wellenzohn, M.

2016-09-01

We analyse the Einstein-Cartan gravity in its standard form { R }=R+{{ K }}2, where { R } {and} R are the Ricci scalar curvatures in the Einstein-Cartan and Einstein gravity, respectively, and {{ K }}2 is the quadratic contribution of torsion in terms of the contorsion tensor { K }. We treat torsion as an external (or background) field and show that its contribution to the Einstein equations can be interpreted in terms of the torsion energy-momentum tensor, local conservation of which in a curved spacetime with an arbitrary metric or an arbitrary gravitational field demands a proportionality of the torsion energy-momentum tensor to a metric tensor, a covariant derivative of which vanishes owing to the metricity condition. This allows us to claim that torsion can serve as an origin for the vacuum energy density, given by the cosmological constant or dark energy density in the universe. This is a model-independent result that may explain the small value of the cosmological constant, which is a long-standing problem in cosmology. We show that the obtained result is valid also in the Poincaré gauge gravitational theory of Kibble, where the Einstein-Hilbert action can be represented in the same form: { R }=R+{{ K }}2.

A density spike on astrophysical scales from an N-field waterfall transition

NASA Astrophysics Data System (ADS)

Halpern, Illan F.; Hertzberg, Mark P.; Joss, Matthew A.; Sfakianakis, Evangelos I.

2015-09-01

Hybrid inflation models are especially interesting as they lead to a spike in the density power spectrum on small scales, compared to the CMB, while also satisfying current bounds on tensor modes. Here we study hybrid inflation with N waterfall fields sharing a global SO (N) symmetry. The inclusion of many waterfall fields has the obvious advantage of avoiding topologically stable defects for N > 3. We find that it also has another advantage: it is easier to engineer models that can simultaneously (i) be compatible with constraints on the primordial spectral index, which tends to otherwise disfavor hybrid models, and (ii) produce a spike on astrophysically large length scales. The latter may have significant consequences, possibly seeding the formation of astrophysically large black holes. We calculate correlation functions of the time-delay, a measure of density perturbations, produced by the waterfall fields, as a convergent power series in both 1 / N and the field's correlation function Δ (x). We show that for large N, the two-point function is < δt (x) δt (0) > ∝Δ2 (| x |) / N and the three-point function is < δt (x) δt (y) δt (0) > ∝ Δ (| x - y |) Δ (| x |) Δ (| y |) /N2. In accordance with the central limit theorem, the density perturbations on the scale of the spike are Gaussian for large N and non-Gaussian for small N.

Fracton-Elasticity Duality

NASA Astrophysics Data System (ADS)

Pretko, Michael; Radzihovsky, Leo

2018-05-01

Motivated by recent studies of fractons, we demonstrate that elasticity theory of a two-dimensional quantum crystal is dual to a fracton tensor gauge theory, providing a concrete manifestation of the fracton phenomenon in an ordinary solid. The topological defects of elasticity theory map onto charges of the tensor gauge theory, with disclinations and dislocations corresponding to fractons and dipoles, respectively. The transverse and longitudinal phonons of crystals map onto the two gapless gauge modes of the gauge theory. The restricted dynamics of fractons matches with constraints on the mobility of lattice defects. The duality leads to numerous predictions for phases and phase transitions of the fracton system, such as the existence of gauge theory counterparts to the (commensurate) crystal, supersolid, hexatic, and isotropic fluid phases of elasticity theory. Extensions of this duality to generalized elasticity theories provide a route to the discovery of new fracton models. As a further consequence, the duality implies that fracton phases are relevant to the study of interacting topological crystalline insulators.

Anisotropy and phonon modes from analysis of the dielectric function tensor and the inverse dielectric function tensor of monoclinic yttrium orthosilicate

NASA Astrophysics Data System (ADS)

Mock, A.; Korlacki, R.; Knight, S.; Schubert, M.

2018-04-01

We determine the frequency dependence of the four independent Cartesian tensor elements of the dielectric function for monoclinic symmetry Y2SiO5 using generalized spectroscopic ellipsometry from 40-1200 cm-1. Three different crystal cuts, each perpendicular to a principle axis, are investigated. We apply our recently described augmentation of lattice anharmonicity onto the eigendielectric displacement vector summation approach [A. Mock et al., Phys. Rev. B 95, 165202 (2017), 10.1103/PhysRevB.95.165202], and we present and demonstrate the application of an eigendielectric displacement loss vector summation approach with anharmonic broadening. We obtain an excellent match between all measured and model-calculated dielectric function tensor elements and all dielectric loss function tensor elements. We obtain 23 Au and 22 Bu symmetry long-wavelength active transverse and longitudinal optical mode parameters including their eigenvector orientation within the monoclinic lattice. We perform density functional theory calculations and obtain 23 Au symmetry and 22 Bu transverse and longitudinal optical mode parameters and their orientation within the monoclinic lattice. We compare our results from ellipsometry and density functional theory and find excellent agreement. We also determine the static and above reststrahlen spectral range dielectric tensor values and find a recently derived generalization of the Lyddane-Sachs-Teller relation for polar phonons in monoclinic symmetry materials satisfied [M. Schubert, Phys Rev. Lett. 117, 215502 (2016), 10.1103/PhysRevLett.117.215502].

QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor.

PubMed

Wang, Lingling; Huan, Guo; Momen, Roya; Azizi, Alireza; Xu, Tianlv; Kirk, Steven R; Filatov, Michael; Jenkins, Samantha

2017-06-29

A quantum theory of atoms in molecules (QTAIM) and stress tensor analysis was applied to analyze intramolecular interactions influencing the photoisomerization dynamics of a light-driven rotary molecular motor. For selected nonadiabatic molecular dynamics trajectories characterized by markedly different S 1 state lifetimes, the electron densities were obtained using the ensemble density functional theory method. The analysis revealed that torsional motion of the molecular motor blades from the Franck-Condon point to the S 1 energy minimum and the S 1 /S 0 conical intersection is controlled by two factors: greater numbers of intramolecular bonds before the hop-time and unusually strongly coupled bonds between the atoms of the rotor and the stator blades. This results in the effective stalling of the progress along the torsional path for an extended period of time. This finding suggests a possibility of chemical tuning of the speed of photoisomerization of molecular motors and related molecular switches by reshaping their molecular backbones to decrease or increase the degree of coupling and numbers of intramolecular bond critical points as revealed by the QTAIM/stress tensor analysis of the electron density. Additionally, the stress tensor scalar and vector analysis was found to provide new methods to follow the trajectories, and from this, new insight was gained into the behavior of the S 1 state in the vicinity of the conical intersection.

Anisotropic Poroelasticity in a Rock With Cracks

NASA Astrophysics Data System (ADS)

Wong, Teng-Fong

2017-10-01

Deformation of a saturated rock in the field and laboratory may occur in a broad range of conditions, ranging from undrained to drained. The poromechanical response is often anisotropic, and in a brittle rock, closely related to preexisting and stress-induced cracks. This can be modeled as a rock matrix embedded with an anisotropic system of cracks. Assuming microisotropy, expressions for three of the poroelastic coefficients of a transversely isotropic rock were derived in terms of the crack density tensor. Together with published results for the five effective elastic moduli, this provides a complete micromechanical description of the eight independent poroelastic coefficients of such a cracked rock. Relatively simple expressions were obtained for the Skempton pore pressure tensor, which allow one to infer the crack density tensor from undrained measurement in the laboratory, and also to infer the Biot-Willis effective stress coefficients. The model assumes a dilute concentration of noninteractive penny-shaped cracks, and it shows good agreement with experimental data for Berea sandstone, with crack density values up to 0.6. Whereas predictions on the storage coefficient and normal components of the elastic stiffness tensor also seem reasonable, significant discrepancy between model and measurement was observed regarding the off-diagonal and shear components of the stiffness. A plausible model had been proposed for development of very strong anisotropy in the undrained response of a fault zone, and the model here placed geometric constraints on the associated fracture system.

Concentration of small ring structures in vitreous silica from a first-principles analysis of the Raman spectrum.

PubMed

Umari, P; Gonze, Xavier; Pasquarello, Alfredo

2003-01-17

Using a first-principles approach, we calculate Raman spectra for a model structure of vitreous silica. We develop a perturbational method for calculating the dielectric tensor in an ultrasoft pseudopotential scheme and obtain Raman coupling tensors by finite differences with respect to atomic displacements. For frequencies below 1000 cm(-1), the parallel-polarized Raman spectrum of vitreous silica is dominated by oxygen bending motions, showing a strong sensitivity to the intermediate range structure. By modeling the Raman coupling, we derive estimates for the concentrations of three- and four-membered rings from the experimental intensities of the Raman defect lines.

Tensor Analyzing Powers for Quasi-Elastic Electron Scattering from Deuterium

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

Z.-L. Zhou; M. Bouwhuis; M. Ferro-Luzzi

1999-01-01

We report on a first measurement of tensor analyzing powers in quasi-elastic electron-deuteron scattering at an average three-momentum transfer of 1.7 fm{sup -1}. Data sensitive to the spin-dependent nucleon density in the deuteron were obtained for missing momenta up to 150 MeV/c with a tensor polarized {sup 2}H target internal to an electron storage ring. The data are well described by a calculation that includes the effects of final-state interaction, meson-exchange and isobar currents, and leading-order relativistic contributions.

Random SU(2) invariant tensors

NASA Astrophysics Data System (ADS)

Li, Youning; Han, Muxin; Ruan, Dong; Zeng, Bei

2018-04-01

SU(2) invariant tensors are states in the (local) SU(2) tensor product representation but invariant under the global group action. They are of importance in the study of loop quantum gravity. A random tensor is an ensemble of tensor states. An average over the ensemble is carried out when computing any physical quantities. The random tensor exhibits a phenomenon known as ‘concentration of measure’, which states that for any bipartition the average value of entanglement entropy of its reduced density matrix is asymptotically the maximal possible as the local dimensions go to infinity. We show that this phenomenon is also true when the average is over the SU(2) invariant subspace instead of the entire space for rank-n tensors in general. It is shown in our earlier work Li et al (2017 New J. Phys. 19 063029) that the subleading correction of the entanglement entropy has a mild logarithmic divergence when n  =  4. In this paper, we show that for n  >  4 the subleading correction is not divergent but a finite number. In some special situation, the number could be even smaller than 1/2, which is the subleading correction of random state over the entire Hilbert space of tensors.

Matrix product density operators: Renormalization fixed points and boundary theories

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

Cirac, J.I.; Pérez-García, D., E-mail: dperezga@ucm.es; ICMAT, Nicolas Cabrera, Campus de Cantoblanco, 28049 Madrid

We consider the tensors generating matrix product states and density operators in a spin chain. For pure states, we revise the renormalization procedure introduced in (Verstraete et al., 2005) and characterize the tensors corresponding to the fixed points. We relate them to the states possessing zero correlation length, saturation of the area law, as well as to those which generate ground states of local and commuting Hamiltonians. For mixed states, we introduce the concept of renormalization fixed points and characterize the corresponding tensors. We also relate them to concepts like finite correlation length, saturation of the area law, as well asmore » to those which generate Gibbs states of local and commuting Hamiltonians. One of the main result of this work is that the resulting fixed points can be associated to the boundary theories of two-dimensional topological states, through the bulk-boundary correspondence introduced in (Cirac et al., 2011).« less

Implementation and application of a gradient enhanced crystal plasticity model

NASA Astrophysics Data System (ADS)

Soyarslan, C.; Perdahcıoǧlu, E. S.; Aşık, E. E.; van den Boogaard, A. H.; Bargmann, S.

2017-10-01

A rate-independent crystal plasticity model is implemented in which description of the hardening of the material is given as a function of the total dislocation density. The evolution of statistically stored dislocations (SSDs) is described using a saturating type evolution law. The evolution of geometrically necessary dislocations (GNDs) on the other hand is described using the gradient of the plastic strain tensor in a non-local manner. The gradient of the incremental plastic strain tensor is computed explicitly during an implicit FE simulation after each converged step. Using the plastic strain tensor stored as state variables at each integration point and an efficient numerical algorithm to find the gradients, the GND density is obtained. This results in a weak coupling of the equilibrium solution and the gradient enhancement. The algorithm is applied to an academic test problem which considers growth of a cylindrical void in a single crystal matrix.

Stress-dependence of kinetic transitions at atomistic defects

NASA Astrophysics Data System (ADS)

Ball, S. L.; Alexander, K. C.; Schuh, C. A.

2018-01-01

The full second-rank activation volume tensors associated with vacancy migration in FCC copper and HCP titanium as well as transition events in the Σ5 (2 1 0) grain boundary in copper are calculated and analyzed. The full tensorial results quantitatively illustrate how the conventional use of an activation volume scalar in atomistic studies of the kinetic processes of complex defects can miss important stress dependencies, in that neither hydrostatic pressure nor deviatoric stress dependencies can be considered alone as dominating the response. The results speak to the importance of anisotropies in the stress-dependence of atomistic kinetics, including crystal structure anisotropy, elastic anisotropy, and defect structure or migration-path anisotropies.

New Views on Dark Matter from Emergent Gravity

NASA Astrophysics Data System (ADS)

Sun, Sichun; Zhang, Yun-Long

2018-01-01

We discuss a scenario that apparent dark matter comes from the induced gravity in the (3+1)- dimensional spacetime, which can be embedded into one higher dimensional flat spacetime. The stress tensor of dark energy and dark matter is identified with the Brown-York stress tensor on the hypersurface, and we find an interesting constraint relation between the dark matter and dark energy density parameter and baryonic density parameter. Our approach may show a new understanding for Verlinde's emergent gravity from higher dimensions. We also comment on some phenomenological implications, including gravitational wave solutions and MOND limit.

A tensorial description of particle perception in black-hole physics

NASA Astrophysics Data System (ADS)

Barbado, Luis C.; Barceló, Carlos; Garay, Luis J.; Jannes, G.

2016-09-01

In quantum field theory in curved backgrounds, one typically distinguishes between objective, tensorial quantities such as the renormalized stress-energy tensor (RSET) and subjective, nontensorial quantities such as Bogoliubov coefficients which encode perception effects associated with the specific trajectory of a detector. In this work, we propose a way to treat both objective and subjective notions on an equal tensorial footing. For that purpose, we define a new tensor which we will call the perception renormalized stress-energy tensor (PeRSET). The PeRSET is defined as the subtraction of the RSET corresponding to two different vacuum states. Based on this tensor, we can define perceived energy densities and fluxes. The PeRSET helps us to have a more organized and systematic understanding of various results in the literature regarding quantum field theory in black hole spacetimes. We illustrate the physics encoded in this tensor by working out various examples of special relevance.

Inflation in Einstein-Cartan theory with energy-momentum tensor with spin

NASA Technical Reports Server (NTRS)

Fennelly, A. J.; Bradas, James C.; Smalley, Larry L.

1988-01-01

Generalized, or power-law, inflation is shown to necessarily exist for a simple, anisotropic (Bianchi Type I) cosmology in the Einstein-Cartan gravitational theory with the Ray-Smalley (RS) improved energy-momentum tensor with spin. Formal solution of the EC field equations with the fluid equations of motion explicitly shows inflation caused by the RS spin angular kinetic energy density.

Did BICEP2 see vector modes? First B-mode constraints on cosmic defects.

PubMed

Moss, Adam; Pogosian, Levon

2014-05-02

Scaling networks of cosmic defects, such as strings and textures, actively generate scalar, vector, and tensor metric perturbations throughout the history of the Universe. In particular, vector modes sourced by defects are an efficient source of the cosmic microwave background B-mode polarization. We use the recently released BICEP2 and POLARBEAR B-mode polarization spectra to constrain properties of a wide range of different types of cosmic strings networks. We find that in order for strings to provide a satisfactory fit on their own, the effective interstring distance needs to be extremely large--spectra that fit the data best are more representative of global strings and textures. When a local string contribution is considered together with the inflationary B-mode spectrum, the fit is improved. We discuss implications of these results for theories that predict cosmic defects.

The cancellous bone multiscale morphology-elasticity relationship.

PubMed

Agić, Ante; Nikolić, Vasilije; Mijović, Budimir

2006-06-01

The cancellous bone effective properties relations are analysed on multiscale across two aspects; properties of representative volume element on micro scale and statistical measure of trabecular trajectory orientation on mesoscale. Anisotropy of the microstructure is described across fabric tensor measure with trajectory orientation tensor as bridging scale connection. The scatter measured data (elastic modulus, trajectory orientation, apparent density) from compression test are fitted by stochastic interpolation procedure. The engineering constants of the elasticity tensor are estimated by last square fitt procedure in multidimensional space by Nelder-Mead simplex. The multiaxial failure surface in strain space is constructed and interpolated by modified super-ellipsoid.

Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction

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

Parrish, Robert M.; Sherrill, C. David, E-mail: sherrill@gatech.edu; Hohenstein, Edward G.

2014-05-14

We apply orbital-weighted least-squares tensor hypercontraction decomposition of the electron repulsion integrals to accelerate the coupled cluster singles and doubles (CCSD) method. Using accurate and flexible low-rank factorizations of the electron repulsion integral tensor, we are able to reduce the scaling of the most vexing particle-particle ladder term in CCSD from O(N{sup 6}) to O(N{sup 5}), with remarkably low error. Combined with a T{sub 1}-transformed Hamiltonian, this leads to substantial practical accelerations against an optimized density-fitted CCSD implementation.

Cosmic microwave background probes models of inflation

NASA Technical Reports Server (NTRS)

Davis, Richard L.; Hodges, Hardy M.; Smoot, George F.; Steinhardt, Paul J.; Turner, Michael S.

1992-01-01

Inflation creates both scalar (density) and tensor (gravity wave) metric perturbations. We find that the tensor-mode contribution to the cosmic microwave background anisotropy on large-angular scales can only exceed that of the scalar mode in models where the spectrum of perturbations deviates significantly from scale invariance. If the tensor mode dominates at large-angular scales, then the value of DeltaT/T predicted on 1 deg is less than if the scalar mode dominates, and, for cold-dark-matter models, bias factors greater than 1 can be made consistent with Cosmic Background Explorer (COBE) DMR results.

Density functional theory study of defects in unalloyed δ-Pu

DOE PAGES

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

2017-03-19

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Density functional theory study of defects in unalloyed δ-Pu

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

Hernandez, S. C.; Freibert, F. J.; Wills, J. M.

Using density functional theory, we explore in this paper various classical point and complex defects within the face-centered cubic unalloyed δ-plutonium matrix that are potentially induced from self-irradiation. For plutonium only defects, the most energetically stable defect is a distorted split-interstitial. Gallium, the δ-phase stabilizer, is thermodynamically stable as a substitutional defect, but becomes unstable when participating in a complex defect configuration. Finally, complex uranium defects may thermodynamically exist as uranium substitutional with neighboring plutonium interstitial and stabilization of uranium within the lattice is shown via partial density of states and charge density difference plots to be 5f hybridization betweenmore » uranium and plutonium.« less

Conservation laws and stress-energy-momentum tensors for systems with background fields

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

Gratus, Jonathan, E-mail: j.gratus@lancaster.ac.uk; The Cockcroft Institute, Daresbury Laboratory, Warrington WA4 4AD; Obukhov, Yuri N., E-mail: yo@thp.uni-koeln.de

2012-10-15

This article attempts to delineate the roles played by non-dynamical background structures and Killing symmetries in the construction of stress-energy-momentum tensors generated from a diffeomorphism invariant action density. An intrinsic coordinate independent approach puts into perspective a number of spurious arguments that have historically lead to the main contenders, viz the Belinfante-Rosenfeld stress-energy-momentum tensor derived from a Noether current and the Einstein-Hilbert stress-energy-momentum tensor derived in the context of Einstein's theory of general relativity. Emphasis is placed on the role played by non-dynamical background (phenomenological) structures that discriminate between properties of these tensors particularly in the context of electrodynamics inmore » media. These tensors are used to construct conservation laws in the presence of Killing Lie-symmetric background fields. - Highlights: Black-Right-Pointing-Pointer The role of background fields in diffeomorphism invariant actions is demonstrated. Black-Right-Pointing-Pointer Interrelations between different stress-energy-momentum tensors are emphasised. Black-Right-Pointing-Pointer The Abraham and Minkowski electromagnetic tensors are discussed in this context. Black-Right-Pointing-Pointer Conservation laws in the presence of nondynamic background fields are formulated. Black-Right-Pointing-Pointer The discussion is facilitated by the development of a new variational calculus.« less

Stresses in non-equilibrium fluids: Exact formulation and coarse-grained theory.

PubMed

Krüger, Matthias; Solon, Alexandre; Démery, Vincent; Rohwer, Christian M; Dean, David S

2018-02-28

Starting from the stochastic equation for the density operator, we formulate the exact (instantaneous) stress tensor for interacting Brownian particles and show that its average value agrees with expressions derived previously. We analyze the relation between the stress tensor and forces due to external potentials and observe that, out of equilibrium, particle currents give rise to extra forces. Next, we derive the stress tensor for a Landau-Ginzburg theory in generic, non-equilibrium situations, finding an expression analogous to that of the exact microscopic stress tensor, and discuss the computation of out-of-equilibrium (classical) Casimir forces. Subsequently, we give a general form for the stress tensor which is valid for a large variety of energy functionals and which reproduces the two mentioned cases. We then use these relations to study the spatio-temporal correlations of the stress tensor in a Brownian fluid, which we compute to leading order in the interaction potential strength. We observe that, after integration over time, the spatial correlations generally decay as power laws in space. These are expected to be of importance for driven confined systems. We also show that divergence-free parts of the stress tensor do not contribute to the Green-Kubo relation for the viscosity.

Stresses in non-equilibrium fluids: Exact formulation and coarse-grained theory

NASA Astrophysics Data System (ADS)

Krüger, Matthias; Solon, Alexandre; Démery, Vincent; Rohwer, Christian M.; Dean, David S.

2018-02-01

Starting from the stochastic equation for the density operator, we formulate the exact (instantaneous) stress tensor for interacting Brownian particles and show that its average value agrees with expressions derived previously. We analyze the relation between the stress tensor and forces due to external potentials and observe that, out of equilibrium, particle currents give rise to extra forces. Next, we derive the stress tensor for a Landau-Ginzburg theory in generic, non-equilibrium situations, finding an expression analogous to that of the exact microscopic stress tensor, and discuss the computation of out-of-equilibrium (classical) Casimir forces. Subsequently, we give a general form for the stress tensor which is valid for a large variety of energy functionals and which reproduces the two mentioned cases. We then use these relations to study the spatio-temporal correlations of the stress tensor in a Brownian fluid, which we compute to leading order in the interaction potential strength. We observe that, after integration over time, the spatial correlations generally decay as power laws in space. These are expected to be of importance for driven confined systems. We also show that divergence-free parts of the stress tensor do not contribute to the Green-Kubo relation for the viscosity.

Tensor voting for image correction by global and local intensity alignment.

PubMed

Jia, Jiaya; Tang, Chi-Keung

2005-01-01

This paper presents a voting method to perform image correction by global and local intensity alignment. The key to our modeless approach is the estimation of global and local replacement functions by reducing the complex estimation problem to the robust 2D tensor voting in the corresponding voting spaces. No complicated model for replacement function (curve) is assumed. Subject to the monotonic constraint only, we vote for an optimal replacement function by propagating the curve smoothness constraint using a dense tensor field. Our method effectively infers missing curve segments and rejects image outliers. Applications using our tensor voting approach are proposed and described. The first application consists of image mosaicking of static scenes, where the voted replacement functions are used in our iterative registration algorithm for computing the best warping matrix. In the presence of occlusion, our replacement function can be employed to construct a visually acceptable mosaic by detecting occlusion which has large and piecewise constant color. Furthermore, by the simultaneous consideration of color matches and spatial constraints in the voting space, we perform image intensity compensation and high contrast image correction using our voting framework, when only two defective input images are given.

A study of perturbations in scalar-tensor theory using 1 + 3 covariant approach

NASA Astrophysics Data System (ADS)

Ntahompagaze, Joseph; Abebe, Amare; Mbonye, Manasse

This work discusses scalar-tensor theories of gravity, with a focus on the Brans-Dicke sub-class, and one that also takes note of the latter’s equivalence with f(R) gravitation theories. A 1 + 3 covariant formalism is used in this case to discuss covariant perturbations on a background Friedmann-Laimaître-Robertson-Walker (FLRW) spacetime. Linear perturbation equations are developed based on gauge-invariant gradient variables. Both scalar and harmonic decompositions are applied to obtain second-order equations. These equations can then be used for further analysis of the behavior of the perturbation quantities in such a scalar-tensor theory of gravitation. Energy density perturbations are studied for two systems, namely for a scalar fluid-radiation system and for a scalar fluid-dust system, for Rn models. For the matter-dominated era, it is shown that the dust energy density perturbations grow exponentially, a result which agrees with those already existing in the literatures. In the radiation-dominated era, it is found that the behavior of the radiation energy-density perturbations is oscillatory, with growing amplitudes for n > 1, and with decaying amplitudes for 0 < n < 1. This is a new result.

Affine theory of gravitation

NASA Astrophysics Data System (ADS)

Popławski, Nikodem

2014-01-01

We propose a theory of gravitation, in which the affine connection is the only dynamical variable describing the gravitational field. We construct a simple dynamical Lagrangian density that is entirely composed from the connection, via its curvature and torsion, and is a polynomial function of its derivatives. It is given by the contraction of the Ricci tensor with a tensor which is inverse to the symmetric, contracted square of the torsion tensor, . We vary the total action for the gravitational field and matter with respect to the affine connection, assuming that the matter fields couple to the connection only through . We derive the resulting field equations and show that they are identical with the Einstein equations of general relativity with a nonzero cosmological constant if the tensor is regarded as proportional to the metric tensor. The cosmological constant is simply a constant of proportionality between the two tensors, which together with and provides a natural system of units in gravitational physics. This theory therefore provides a physical construction of the metric as a polynomial function of the connection, and explains dark energy as an intrinsic property of spacetime.

Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

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

Xu, Rui; Chen, Chien-Chun; Wu, Li

Crystallography, the primary method for determining the 3D atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography represent a global average of many unit cells in a crystal. In this paper, we report, for the first time, the determination of the 3D coordinates of thousands of individual atoms and a point defect in a material by electron tomography with a precision of ~19 pm, where the crystallinity of the material is not assumed. From the coordinates of these individual atoms, we measure the atomic displacement field andmore » the full strain tensor with a 3D resolution of ~1 nm 3 and a precision of ~10 -3, which are further verified by density functional theory calculations and molecular dynamics simulations. Finally, the ability to precisely localize the 3D coordinates of individual atoms in materials without assuming crystallinity is expected to find important applications in materials science, nanoscience, physics, chemistry and biology.« less

Three-dimensional coordinates of individual atoms in materials revealed by electron tomography

DOE PAGES

Xu, Rui; Chen, Chien-Chun; Wu, Li; ...

2015-09-21

Crystallography, the primary method for determining the 3D atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography represent a global average of many unit cells in a crystal. In this paper, we report, for the first time, the determination of the 3D coordinates of thousands of individual atoms and a point defect in a material by electron tomography with a precision of ~19 pm, where the crystallinity of the material is not assumed. From the coordinates of these individual atoms, we measure the atomic displacement field andmore » the full strain tensor with a 3D resolution of ~1 nm 3 and a precision of ~10 -3, which are further verified by density functional theory calculations and molecular dynamics simulations. Finally, the ability to precisely localize the 3D coordinates of individual atoms in materials without assuming crystallinity is expected to find important applications in materials science, nanoscience, physics, chemistry and biology.« less

Defect Related Dark Currents in III-V MWIR nBn Detectors

DTIC Science & Technology

2014-01-01

theory indicates a thermal activation energy of half the bandgap, and a direct proportionality between dark current density and defect density. 2.2...density due to defects maintains a full bandgap thermal activation energy , and is proportional to the square root of the defect density. Although neutral...photodiodes, and cooling is more efficient in reducing nBn’s dark current due to the full bandgap activation energy . Downloaded From: http

Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions using the stress tensor and QTAIM.

PubMed

Guo, Huan; Morales-Bayuelo, Alejandro; Xu, Tianlv; Momen, Roya; Wang, Lingling; Yang, Ping; Kirk, Steven R; Jenkins, Samantha

2016-12-05

Currently the theories to explain and predict the classification of the electronic reorganization due to the torquoselectivity of a ring-opening reaction cannot accommodate the directional character of the reaction pathway; the torquoselectivity is a type of stereoselectivity and therefore is dependent on the pathway. Therefore, in this investigation we introduced new measures from quantum theory of atoms in molecules and the stress tensor to clearly distinguish and quantify the transition states of the inward (TSIC) and outward (TSOC) conrotations of competitive ring-opening reactions of 3-(trifluoromethyl)cyclobut-1-ene and 1-cyano-1-methylcyclobutene. We find the metallicity ξ(r b ) of the ring-opening bond does not occur exactly at the transition state in agreement with transition state theory. The vector-based stress tensor response β σ was used to distinguish the effect of the CN, CH 3 , and CF 3 groups on the TSIC and TSOC paths that was consistent with the ellipticity ε, the total local energy density H(r b ) and the stress tensor stiffness S σ . We determine the directional properties of the TSIC and TSOC ring-opening reactions by constructing a stress tensor UσTS space with trajectories TσTS (s) with length l in real space, longer l correlated with the lowest density functional theory-evaluated total energy barrier and hence will be more thermodynamically favored. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Tensor fascia lata flap versus tensor fascia lata perforator-based island flap for the coverage of extensive trochanteric pressure sores.

PubMed

Kim, Youn Hwan; Kim, Sang Wha; Kim, Jeong Tae; Kim, Chang Yeon

2013-06-01

Tensor fascia lata (TFL) musculocutaneous flaps often require a donor site graft when harvesting a large flap. However, a major drawback is that it also sacrifices the muscle. To overcome this disadvantage, we designed a TFL perforator-based island flap that was harvested from a site near the defect and involved transposition within 90 degrees without full isolation of the pedicles. We performed procedures on 17 musculocutaneous flaps and 23 perforator-based island flaps, and compared the outcomes of these surgeries. The overall complication rate was 27.5% (11 regions). There were 7 complications related to the musculocutaneous flaps and 4 complications related to the perforator flaps. Although there were no statistical differences between those groups, lower complication rates were associated with procedures involving perforator flaps. The TFL perforator procedure is a simple and fast operation that avoids sacrificing muscle. This decreases complication rates compared to true perforator flap techniques that require dissection around the perforator or pedicle.

Electrical and mechanical tuning of a silicon vacancy defect in SiC for quantum information technology

NASA Astrophysics Data System (ADS)

Soykal, Oney O.; Reinecke, Thomas L.

We develop coherent control via Stark effect over the optical transition energies of silicon monovacancy deep center in hexagonal silicon carbide. We show that this defect's unique asymmetry properties of its piezoelectric tensor and Kramer's degenerate high-spin ground/excited state configurations can be used to create new possibilities in quantum information technology ranging from photonic networks to quantum key distribution. We also give examples of its qubit implementations via precise electric field control. This work was supported in part by ONR and by the Office of Secretary of Defense, Quantum Science and Engineering Program.

Deep level defects in semiconductors. Final technical report 1 Jul 78-30 Jun 80

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

Sundaram, S.; Sharma, R.R.

1980-07-01

Using Racah's irreducible tensor operator formalism, a generalized and more refined treatment of the d-electron matrices for transition metal defects in crystals has been given. The resulting Coulomb and exchange interaction matrices have been used to calculate the electronic structures of GaAs:(2+)Cr(2+) and GaAs:Cr(3+) and interpret the optical data on MgF2:Co(2+) and MgF2:Mn(2+). The significance of the new theory is explained. From the photoluminescence and optical absorption data, the crystal field parameters have been derived.

Charge and Spin Currents in Open-Shell Molecules:  A Unified Description of NMR and EPR Observables.

PubMed

Soncini, Alessandro

2007-11-01

The theory of EPR hyperfine coupling tensors and NMR nuclear magnetic shielding tensors of open-shell molecules in the limit of vanishing spin-orbit coupling (e.g., for organic radicals) is analyzed in terms of spin and charge current density vector fields. The ab initio calculation of the spin and charge current density response has been implemented at the Restricted Open-Shell Hartree-Fock, Unrestricted Hartree-Fock, and unrestricted GGA-DFT level of theory. On the basis of this formalism, we introduce the definition of nuclear hyperfine coupling density, a scalar function of position providing a partition of the EPR observable over the molecular domain. Ab initio maps of spin and charge current density and hyperfine coupling density for small radicals are presented and discussed in order to illustrate the interpretative advantages of the newly introduced approach. Recent NMR experiments providing evidence for the existence of diatropic ring currents in the open-shell singlet pancake-bonded dimer of the neutral phenalenyl radical are directly assessed via the visualization of the induced current density.

First principle investigation of electronic structure, chemical bonding and optical properties of tetrabarium gallium trinitride oxide single crystal

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

Khan, Saleem Ayaz, E-mail: sayaz_usb@yahoo.com; Azam, Sikander

The electronic band structure, valence electron charge density and optical susceptibilities of tetrabarium gallium trinitride (TGT) were calculated via first principle study. The electronic band structure calculation describes TGT as semiconductor having direct band gap of 1.38 eV. The valence electronic charge density contour verified the non-polar covalent nature of the bond. The absorption edge and first peak of dielectric tensor components showed electrons transition from N-p state to Ba-d state. The calculated uniaxial anisotropy (0.4842) and birefringence (−0.0061) of present paper is prearranged as follow the spectral components of the dielectric tensor. The first peak in energy loss functionmore » (ELOS) shows the energy loss of fast traveling electrons in the material. The first sharp peak produced in ELOS around 10.5 eV show plasmon loss having plasma frequencies 0.1536, 0.004 and 0.066 of dielectric tensor components. This plasmon loss also cause decrease in reflectivity spectra.« less

Lorentz violating Julia-Toulouse mechanism

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

Gaete, Patricio; Wotzasek, Clovis; Instituto de Fisica, Universidade Federal do Rio de Janeiro

2007-03-01

We study a Lorentz invariance violating extension for the pure photonic sector of the standard model. A phenomenological proposal is made for the condensation of topological defects in the presence of a constant rank-m tensor in the context of the Julia-Toulouse mechanism. Possible physical consequences leading to direct measurable effects over the confining properties of the elementary particles are explored.

Distant Pedicle Flaps for Soft Tissue Coverage of Severely Burned Hands: An Old Idea Revisited

DTIC Science & Technology

2001-09-01

choice remains immedi- Fig. 2. Groin flap. Groin flap revision with liposuction . D.J. Barillo et al. / Burns 27 (2001) 613–619 617 Fig. 2. (Continued...to cover hand defects. Secondary liposuction procedures are effec- tive in debulking the flap. The Tensor Fascia Lata Flap (TFL) is based upon the

Deformation and Fabric in Compacted Clay Soils

NASA Astrophysics Data System (ADS)

Wensrich, C. M.; Pineda, J.; Luzin, V.; Suwal, L.; Kisi, E. H.; Allameh-Haery, H.

2018-05-01

Hydromechanical anisotropy of clay soils in response to deformation or deposition history is related to the micromechanics of platelike clay particles and their orientations. In this article, we examine the relationship between microstructure, deformation, and moisture content in kaolin clay using a technique based on neutron scattering. This technique allows for the direct characterization of microstructure within representative samples using traditional measures such as orientation density and soil fabric tensor. From this information, evidence for a simple relationship between components of the deviatoric strain tensor and the deviatoric fabric tensor emerge. This relationship may provide a physical basis for future anisotropic constitutive models based on the micromechanics of these materials.

Statistical Decoupling of a Lagrangian Fluid Parcel in Newtonian Cosmology

NASA Astrophysics Data System (ADS)

Wang, Xin; Szalay, Alex

2016-03-01

The Lagrangian dynamics of a single fluid element within a self-gravitational matter field is intrinsically non-local due to the presence of the tidal force. This complicates the theoretical investigation of the nonlinear evolution of various cosmic objects, e.g., dark matter halos, in the context of Lagrangian fluid dynamics, since fluid parcels with given initial density and shape may evolve differently depending on their environments. In this paper, we provide a statistical solution that could decouple this environmental dependence. After deriving the evolution equation for the probability distribution of the matter field, our method produces a set of closed ordinary differential equations whose solution is uniquely determined by the initial condition of the fluid element. Mathematically, it corresponds to the projected characteristic curve of the transport equation of the density-weighted probability density function (ρPDF). Consequently it is guaranteed that the one-point ρPDF would be preserved by evolving these local, yet nonlinear, curves with the same set of initial data as the real system. Physically, these trajectories describe the mean evolution averaged over all environments by substituting the tidal tensor with its conditional average. For Gaussian distributed dynamical variables, this mean tidal tensor is simply proportional to the velocity shear tensor, and the dynamical system would recover the prediction of the Zel’dovich approximation (ZA) with the further assumption of the linearized continuity equation. For a weakly non-Gaussian field, the averaged tidal tensor could be expanded perturbatively as a function of all relevant dynamical variables whose coefficients are determined by the statistics of the field.

STATISTICAL DECOUPLING OF A LAGRANGIAN FLUID PARCEL IN NEWTONIAN COSMOLOGY

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

Wang, Xin; Szalay, Alex, E-mail: xwang@cita.utoronto.ca

The Lagrangian dynamics of a single fluid element within a self-gravitational matter field is intrinsically non-local due to the presence of the tidal force. This complicates the theoretical investigation of the nonlinear evolution of various cosmic objects, e.g., dark matter halos, in the context of Lagrangian fluid dynamics, since fluid parcels with given initial density and shape may evolve differently depending on their environments. In this paper, we provide a statistical solution that could decouple this environmental dependence. After deriving the evolution equation for the probability distribution of the matter field, our method produces a set of closed ordinary differentialmore » equations whose solution is uniquely determined by the initial condition of the fluid element. Mathematically, it corresponds to the projected characteristic curve of the transport equation of the density-weighted probability density function (ρPDF). Consequently it is guaranteed that the one-point ρPDF would be preserved by evolving these local, yet nonlinear, curves with the same set of initial data as the real system. Physically, these trajectories describe the mean evolution averaged over all environments by substituting the tidal tensor with its conditional average. For Gaussian distributed dynamical variables, this mean tidal tensor is simply proportional to the velocity shear tensor, and the dynamical system would recover the prediction of the Zel’dovich approximation (ZA) with the further assumption of the linearized continuity equation. For a weakly non-Gaussian field, the averaged tidal tensor could be expanded perturbatively as a function of all relevant dynamical variables whose coefficients are determined by the statistics of the field.« less

Observing the inflation potential. [in models of cosmological inflation

NASA Technical Reports Server (NTRS)

Copeland, Edmund J.; Kolb, Edward W.; Liddle, Andrew R.; Lidsey, James E.

1993-01-01

We show how observations of the density perturbation (scalar) spectrum and the gravitational wave (tensor) spectrum allow a reconstruction of the potential responsible for cosmological inflation. A complete functional reconstruction or a perturbative approximation about a single scale are possible; the suitability of each approach depends on the data available. Consistency equations between the scalar and tensor spectra are derived, which provide a powerful signal of inflation.

Influence of deep defects on device performance of thin-film polycrystalline silicon solar cells

NASA Astrophysics Data System (ADS)

Fehr, M.; Simon, P.; Sontheimer, T.; Leendertz, C.; Gorka, B.; Schnegg, A.; Rech, B.; Lips, K.

2012-09-01

Employing quantitative electron-paramagnetic resonance analysis and numerical simulations, we investigate the performance of thin-film polycrystalline silicon solar cells as a function of defect density. We find that the open-circuit voltage is correlated to the density of defects, which we assign to coordination defects at grain boundaries and in dislocation cores. Numerical device simulations confirm the observed correlation and indicate that the device performance is limited by deep defects in the absorber bulk. Analyzing the defect density as a function of grain size indicates a high concentration of intra-grain defects. For large grains (>2 μm), we find that intra-grain defects dominate over grain boundary defects and limit the solar cell performance.

Experimental determination of the carboxylate oxygen electric-field-gradient and chemical shielding tensors in L-alanine and L-phenylalanine

NASA Astrophysics Data System (ADS)

Yamada, Kazuhiko; Asanuma, Miwako; Honda, Hisashi; Nemoto, Takahiro; Yamazaki, Toshio; Hirota, Hiroshi

2007-10-01

We report a solid-state 17O NMR study of the 17O electric-field-gradient (EFG) and chemical shielding (CS) tensors for each carboxylate group in polycrystalline L-alanine and L-phenylalanine. The magic angle spinning (MAS) and stationary 17O NMR spectra of these compounds were obtained at 9.4, 14.1, and 16.4 T. Analyzes of these 17O NMR spectra yielded reliable experimental NMR parameters including 17O CS tensor components, 17O quadrupole coupling parameters, and the relative orientations between the 17O CS and EFG tensors. The extensive quantum chemical calculations at both the restricted Hartree-Fock and density-functional theories were carried out with various basis sets to evaluate the quality of quantum chemical calculations for the 17O NMR tensors in L-alanine. For 17O CS tensors, the calculations at the B3LYP/D95 ∗∗ level could reasonably reproduce 17O CS tensors, but they still showed some discrepancies in the δ11 components by approximately 36 ppm. For 17O EFG calculations, it was advantageous to use calibrated Q value to give acceptable CQ values. The calculated results also demonstrated that not only complete intermolecular hydrogen-bonding networks to target oxygen in L-alanine, but also intermolecular interactions around the NH3+ group were significant to reproduce the 17O NMR tensors.

Stochastic analysis of transverse dispersion in density‐coupled transport in aquifers

USGS Publications Warehouse

Welty, Claire; Kane, Allen C.; Kauffman, Leon J.

2003-01-01

Spectral perturbation techniques have been used previously to derive integral expressions for dispersive mixing in concentration‐dependent transport in three‐dimensional, heterogeneous porous media, where fluid density and viscosity are functions of solute concentration. Whereas earlier work focused on evaluating longitudinal dispersivity in isotropic media and incorporating the result in a mean one‐dimensional transport model, the emphasis of this paper is on evaluation of the complete dispersion tensor, including the more general case of anisotropic media. Approximate analytic expressions for all components of the macroscopic dispersivity tensor are derived, and the tensor is shown to be asymmetric. The tensor is separated into its symmetric and antisymmetric parts, where the symmetric part is used to calculate the principal components and principal directions of dispersivity, and the antisymmetric part of the tensor is shown to modify the velocity of the solute body compared to that of the background fluid. An example set of numerical simulations incorporating the tensor illustrates the effect of density‐coupled dispersivity on a sinking plume in an aquifer. The simulations show that the effective transverse vertical spreading in a sinking plume to be significantly greater than would be predicted by a standard density‐coupled transport model that does not incorporate the coupling in the dispersivity tensor.

Effects of viscous pressure on warm inflationary generalized cosmic Chaplygin gas model

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

Sharif, M.; Saleem, Rabia, E-mail: msharif.math@pu.edu.pk, E-mail: rabiasaleem1988@yahoo.com

This paper is devoted to study the effects of bulk viscous pressure on an inflationary generalized cosmic Chaplygin gas model using FRW background. The matter contents of the universe are assumed to be inflaton and imperfect fluid. We evaluate inflaton fields, potentials and entropy density for variable as well as constant dissipation and bulk viscous coefficients in weak as well as high dissipative regimes during intermediate era. In order to discuss inflationary perturbations, we evaluate entropy density, scalar (tensor) power spectra, their corresponding spectral indices, tensor-scalar ratio and running of spectral index in terms of inflaton which are constrained usingmore » recent Planck, WMAP7 and Bicep2 probes.« less

Characterization of high-quality kerfless epitaxial silicon for solar cells: Defect sources and impact on minority-carrier lifetime

DOE PAGES

Kivambe, Maulid M.; Powell, Douglas M.; Castellanos, Sergio; ...

2017-11-14

We investigate the types and origins of structural defects in thin (<100 μm) kerfless epitaxial single crystal silicon grown on top of reorganized porous silicon layers. Although the structural defect density is low (has average defect density < 10 4 cm -2), localized areas with a defect density > 10 5 cm -2 are observed. Cross-sectional and systematic plan-view defect etching and microscopy reveals that the majority of stacking faults and dislocations originate at the interface between the porous silicon layer and the epitaxial wafer. Localised dislocation clusters are observed in regions of collapsed/deformed porous silicon and at decorated stackingmore » faults. In localized regions of high extended defect density, increased minority-carrier recombination activity is observed. Evidence for impurity segregation to the extended defects (internal gettering), which is known to exacerbate carrier recombination is demonstrated. In conclusion, the impact of the defects on material performance and substrate re-use is also discussed.« less

Characterization of high-quality kerfless epitaxial silicon for solar cells: Defect sources and impact on minority-carrier lifetime

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

Kivambe, Maulid M.; Powell, Douglas M.; Castellanos, Sergio

We investigate the types and origins of structural defects in thin (<100 μm) kerfless epitaxial single crystal silicon grown on top of reorganized porous silicon layers. Although the structural defect density is low (has average defect density < 10 4 cm -2), localized areas with a defect density > 10 5 cm -2 are observed. Cross-sectional and systematic plan-view defect etching and microscopy reveals that the majority of stacking faults and dislocations originate at the interface between the porous silicon layer and the epitaxial wafer. Localised dislocation clusters are observed in regions of collapsed/deformed porous silicon and at decorated stackingmore » faults. In localized regions of high extended defect density, increased minority-carrier recombination activity is observed. Evidence for impurity segregation to the extended defects (internal gettering), which is known to exacerbate carrier recombination is demonstrated. In conclusion, the impact of the defects on material performance and substrate re-use is also discussed.« less

Characterization of high-quality kerfless epitaxial silicon for solar cells: Defect sources and impact on minority-carrier lifetime

NASA Astrophysics Data System (ADS)

Kivambe, Maulid M.; Powell, Douglas M.; Castellanos, Sergio; Jensen, Mallory Ann; Morishige, Ashley E.; Lai, Barry; Hao, Ruiying; Ravi, T. S.; Buonassisi, Tonio

2018-02-01

We investigate the types and origins of structural defects in thin (<100 μm) kerfless epitaxial single crystal silicon grown on top of reorganized porous silicon layers. Although the structural defect density is low (has average defect density < 104 cm-2), localized areas with a defect density > 105 cm-2 are observed. Cross-sectional and systematic plan-view defect etching and microscopy reveals that the majority of stacking faults and dislocations originate at the interface between the porous silicon layer and the epitaxial wafer. Localised dislocation clusters are observed in regions of collapsed/deformed porous silicon and at decorated stacking faults. In localized regions of high extended defect density, increased minority-carrier recombination activity is observed. Evidence for impurity segregation to the extended defects (internal gettering), which is known to exacerbate carrier recombination is demonstrated. The impact of the defects on material performance and substrate re-use is also discussed.

A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

DOE PAGES

Mohamed, Mamdouh S.; Larson, Bennett C.; Tischler, Jonathan Z.; ...

2015-05-18

The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoreticalmore » analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kr ner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.« less

A representation for the turbulent mass flux contribution to Reynolds-stress and two-equation closures for compressible turbulence

NASA Technical Reports Server (NTRS)

Ristorcelli, J. R.

1993-01-01

The turbulent mass flux, or equivalently the fluctuating Favre velocity mean, appears in the first and second moment equations of compressible kappa-epsilon and Reynolds stress closures. Mathematically it is the difference between the unweighted and density-weighted averages of the velocity field and is therefore a measure of the effects of compressibility through variations in density. It appears to be fundamental to an inhomogeneous compressible turbulence, in which it characterizes the effects of the mean density gradients, in the same way the anisotropy tensor characterizes the effects of the mean velocity gradients. An evolution equation for the turbulent mass flux is derived. A truncation of this equation produces an algebraic expression for the mass flux. The mass flux is found to be proportional to the mean density gradients with a tensor eddy-viscosity that depends on both the mean deformation and the Reynolds stresses. The model is tested in a wall bounded DNS at Mach 4.5 with notable results.

Magnetic Resonance and Magnetoresistance for the Understanding of Defect Chemistry and Spin-Transport in Amorphous Semiconductors and Dielectrics

NASA Astrophysics Data System (ADS)

Mutch, Michael J.

This work utilizes an electron paramagnetic resonance (EPR)-based approach, electrically detected magnetic resonance (EDMR), to study defect chemistry in amorphous semiconductors and dielectrics even when featureless spectra are present. EDMR is the electrically detected analog of EPR in which EPR induced changes in device current are detected. In this study, EDMR is detected via changes in amorphous semiconductor or dielectric tunneling current via spin-dependent trap assisted tunneling (SDTAT) events. Due to the nature of SDTAT, defects detected are directly linked to electronic transport; an additional benefit of EDMR relative to EPR. Unlike EPR, SDTAT/EDMR may also be detected at any field/frequency combination without loss of sensitivity. As will be explained, this field/frequency independence allows for a distinction between EDMR line width contributions from electronic g tensor components or electron-nuclear hyperfine interactions, thus providing insight into defect chemistry when featureless spectra are present. Additionally, performing EDMR measurements at multiple biases and comparing with MIS band diagrams allows for a rudimentary understanding of defect energy levels. Finally, we utilize EDMR to understand near-zero-field magnetoresistance (MR) phenomena. The EDMR techniques utilized in this study are relatively new, and have not been exploited to study a wide range of electronic materials. In Chapter 4, baseline EDMR measurements are provided in relatively simple amorphous systems including a-Si:H and a-C:H. We find that EDMR spectra in a-Si:H and a-C:H systems are due to silicon and carbon dangling bonds, respectively. Additionally, we utilize multiple frequency EDMR to provide additional information regarding contributions of line width due to the breadth of g tensor components in the featureless a-Si:H and a-C:H EDMR spectra. By providing a measurement of g tensor breadth, Deltag, we develop a baseline for distinguishing between silicon and carbon dangling bonds in more complex systems, such as low-dielectric constant (kappa) dielectrics a-SiOC:H and a-SiCN:H, in which silicon and/or carbon dangling bonds may be present. Low-kappa dielectric constant materials are critical for reducing parasitic capacitances due to the scaling of back-end of line interconnects. In Chapter 4, we first utilize conventional EPR measurements to study a variety of porous low-kappa dielectric powders. Via conventional EPR on these low-kappa powders, we are able to analyze the effects of UV radiation and remote hydrogen plasma upon the low-kappa systems. Our results indicate that UV treatments, which are utilized to eliminate sacrificial porogens to introduce pores, significantly increase defect density. Remote hydrogen plasma (RHP) treatments are found to decrease dangling bond concentration. However, due to the featureless EPR spectra, we are unable to provide insight into defect chemistry via conventional EPR. Thus, we utilize multiple field/frequency EDMR in these low-kappa systems, and compare Deltag measurements with previous baseline measurements, to provide insight into defect chemistry which was previously unavailable. We find a multitude of silicon and carbon dangling bonds in a-SiOCH and a-SiCN:H dielectrics. Defect chemistry seems to depend upon precursor chemistry. Additionally, EDMR measurements confirm that UV treatments in low-kappa systems introduce silicon dangling bonds, suggesting that these treatments may be damaging the Si-O-Si network in a-SiOC:H systems. Finally, we perform EDMR measurements at multiple biases to get a general understanding of defect energy levels in these systems. Band gaps are calculated via reflected electron energy loss spectroscopy (REELS), and band offsets are calculated via X-ray photoelectron spectroscopy (XPS). We find that carbon dangling bonds in a-SiOC:H systems have levels near the middle of the a-SiOC:H band gap, and silicon dangling bonds in a-SiCN:H systems have levels near the upper-middle part of the a-SiCN:H band gap. In Chapter 5, we analyze silicon nitride (a-SiN:H) thin films, which are widely utilized in the electronics industry as gate dielectrics for TFTs. However, defects and electronic transport in these systems are not fully understood. We utilize multiple frequency EDMR and variable bias EDMR to better understand defect chemistry and energy levels in a-SiN:H systems. It is found that K centers, which have been previously observed in a-SiN:H via EPR and electron nuclear double resonance (ENDOR), are primarily responsible for transport in these systems. Additionally, we find that K centers are about 3.1 eV above the a-SiN:H valence band edge, in agreement with previous theoretical calculations. In Chapter 6, we illustrate that near-zero field MR phenomena are ubiquitous in amorphous semiconductors and dielectrics. We link the MR and EDMR responses by measuring response amplitude for each technique versus bias. The observed EDMR and MR versus bias trends are nearly identical, suggesting that the defects responsible for each technique correspond to similar energy levels. Though circumstantial, our measurements provide strong evidence that the defects whose chemistry is plausibly identified via multiple frequency EDMR are primarily responsible for MR in the amorphous semiconductors and dielectrics in this study. (Abstract shortened by ProQuest.).

Monte Carlo Volcano Seismic Moment Tensors

NASA Astrophysics Data System (ADS)

Waite, G. P.; Brill, K. A.; Lanza, F.

2015-12-01

Inverse modeling of volcano seismic sources can provide insight into the geometry and dynamics of volcanic conduits. But given the logistical challenges of working on an active volcano, seismic networks are typically deficient in spatial and temporal coverage; this potentially leads to large errors in source models. In addition, uncertainties in the centroid location and moment-tensor components, including volumetric components, are difficult to constrain from the linear inversion results, which leads to a poor understanding of the model space. In this study, we employ a nonlinear inversion using a Monte Carlo scheme with the objective of defining robustly resolved elements of model space. The model space is randomized by centroid location and moment tensor eigenvectors. Point sources densely sample the summit area and moment tensors are constrained to a randomly chosen geometry within the inversion; Green's functions for the random moment tensors are all calculated from modeled single forces, making the nonlinear inversion computationally reasonable. We apply this method to very-long-period (VLP) seismic events that accompany minor eruptions at Fuego volcano, Guatemala. The library of single force Green's functions is computed with a 3D finite-difference modeling algorithm through a homogeneous velocity-density model that includes topography, for a 3D grid of nodes, spaced 40 m apart, within the summit region. The homogenous velocity and density model is justified by long wavelength of VLP data. The nonlinear inversion reveals well resolved model features and informs the interpretation through a better understanding of the possible models. This approach can also be used to evaluate possible station geometries in order to optimize networks prior to deployment.

Stratification Learning: Detecting Mixed Density and Dimensionality in High Dimensional Point Clouds (PREPRINT)

DTIC Science & Technology

2006-09-01

Medioni, [11], estimates the local dimension using tensor voting . These recent works have clearly shown the necessity to go beyond manifold learning, into...2005. [11] P. Mordohai and G. Medioni. Unsupervised dimensionality estimation and manifold learning in high-dimensional spaces by tensor voting . In...walking, jumping, and arms waving. The whole run took 361 seconds in Matlab , while the classification time (PMM) can be neglected compared to the kNN

On actions for (entangling) surfaces and DCFTs

NASA Astrophysics Data System (ADS)

Armas, Jay; Tarrío, Javier

2018-04-01

The dynamics of surfaces and interfaces describe many physical systems, including fluid membranes, entanglement entropy and the coupling of defects to quantum field theories. Based on the formulation of submanifold calculus developed by Carter, we introduce a new variational principle for (entangling) surfaces. This principle captures all diffeomorphism constraints on surface/interface actions and their associated spacetime stress tensor. The different couplings to the geometric tensors appearing in the surface action are interpreted in terms of response coefficients within elasticity theory. An example of a surface action with edges at the two-derivative level is studied, including both the parity-even and parity-odd sectors. Its conformally invariant counterpart restricts the type of conformal anomalies that can appear in two-dimensional submanifolds with boundaries. Analogously to hydrodynamics, it is shown that classification methods can be used to constrain the stress tensor of (entangling) surfaces at a given order in derivatives. This analysis reveals a purely geometric parity-odd contribution to the Young modulus of a thin elastic membrane. Extending this novel variational principle to BCFTs and DCFTs in curved spacetimes allows to obtain the Ward identities for diffeomorphism and Weyl transformations. In this context, we provide a formal derivation of the contact terms in the stress tensor and of the displacement operator for a broad class of actions.

Orbital floor reconstruction using a tensor fascia lata sling after total maxillectomy.

PubMed

Jung, Bok Ki; Yun, In Sik; Lee, Won Jai; Lew, Dae Hyun; Choi, Eun Chang; Lee, Dong Won

2016-05-01

Reconstruction after total maxillectomy with extensive orbital floor defects poses a significant challenge for the reconstruction. The aim of this study is to present the outcomes of orbital floor reconstruction using tensor fascia lata slings after total maxillectomy and to compare these results to orbital floor reconstruction using alloplastic implants. This was a retrospective analysis of 19 consecutive patients who underwent tumor resection with orbital floor removal for malignancies. Reconstructions were performed using either tensor fascia lata slings (Group A) or alloplastic implants (Group B). The early and late postoperative outcomes such as wound infection, plate exposure, ectropion, diplopia, and enophthalmos, were analyzed and compared between the two groups. Patients in group A had significantly less wound complication than in group B (p < 0.05). In group A, there were no early or late wound complications after the operation. However, in group B, five patients had infection, the plate was exposed in eight of fourteen patients, and three patients had enophthalmos. Eight patients in group B underwent reoperation to correct their complications. Reconstruction of the orbital floor with a tensor fascia lata sling offers reliable support to the globe and prevents the ophthalmic complications associated with loss of orbital support. Copyright © 2016 European Association for Cranio-Maxillo-Facial Surgery. Published by Elsevier Ltd. All rights reserved.

Tensor Network Wavefunctions for Topological Phases

NASA Astrophysics Data System (ADS)

Ware, Brayden Alexander

The combination of quantum effects and interactions in quantum many-body systems can result in exotic phases with fundamentally entangled ground state wavefunctions--topological phases. Topological phases come in two types, both of which will be studied in this thesis. In topologically ordered phases, the pattern of entanglement in the ground state wavefunction encodes the statistics of exotic emergent excitations, a universal indicator of a phase that is robust to all types of perturbations. In symmetry protected topological phases, the entanglement instead encodes a universal response of the system to symmetry defects, an indicator that is robust only to perturbations respecting the protecting symmetry. Finding and creating these phases in physical systems is a motivating challenge that tests all aspects--analytical, numerical, and experimental--of our understanding of the quantum many-body problem. Nearly three decades ago, the creation of simple ansatz wavefunctions--such as the Laughlin fractional quantum hall state, the AKLT state, and the resonating valence bond state--spurred analytical understanding of both the role of entanglement in topological physics and physical mechanisms by which it can arise. However, quantitative understanding of the relevant phase diagrams is still challenging. For this purpose, tensor networks provide a toolbox for systematically improving wavefunction ansatz while still capturing the relevant entanglement properties. In this thesis, we use the tools of entanglement and tensor networks to analyze ansatz states for several proposed new phases. In the first part, we study a featureless phase of bosons on the honeycomb lattice and argue that this phase can be topologically protected under any one of several distinct subsets of the crystalline lattice symmetries. We discuss methods of detecting such phases with entanglement and without. In the second part, we consider the problem of constructing fixed-point wavefunctions for intrinsically fermionic topological phases, i.e. topological phases contructed out of fermions with a nontrivial response to fermion parity defects. A zero correlation length wavefunction and a commuting projector Hamiltonian that realizes this wavefunction as its ground state are constructed. Using an appropriate generalization of the minimally entangled states method for extraction of topological order from the ground states on a torus to the intrinsically fermionic case, we fully characterize the corresponding topological order as Ising x (px - ipy). We argue that this phase can be captured using fermionic tensor networks, expanding the applicability of tensor network methods.

Dynamical influences on the moment of inertia tensor from lateral viscosity variations inferred from seismic tomographic models

NASA Technical Reports Server (NTRS)

Zhang, Shuxia; Yuen, David A.

1994-01-01

We have investigated the influences of lateral variations of viscosity on the moment of inertia tensor from viscous flows due to the density anomalies in the mantle inferred from seismic tomographic models. The scaling relations between the density and the seismic anomalies is taken as either a constant or a function increasing with depth in accord with the recent high-pressure experimental studies. The viscosity is taken as an exponential function of the 3D density anomaly. In models with an isoviscous background, the effects on the perturbed moment of inertia tensor from the lateral viscosity variations are smaller than those due to variations in the radial viscosity profiles. In mantle models with a background viscosity increasing with depth, the influences of the lateral viscosity variations are significant. The most striking feature in the latter case is that the two off-diagonal elements delta I(sub xz) and delta I(sub yz) in the inertia tensor exhibit greatest sensitivity to lateral variations of the viscosity. While the other elements of the inertia change by only about a few tens of percent in the range of lateral viscosity contrast considered (less than 300), delta I(sub xz) and delta I(sub yz) can vary up to 40 times even with a change in sign, depending on the radial viscosity stratification and the location of the strongest lateral variations. The increase in the velocity-density scaling relation with depth can reduce the influences of the lateral viscosity variations, but it does not change the overall sensitive nature of delta I(sub xz) and delta I(sub yz). This study demonstrates clearly that the lateral viscosity variations, especially in the upper mantle, must be considered in the determination of long-term polar wander, since the variations in the delta I(sub xz) and delta I(sub yz) terms are directly responsible for exciting rotational movements.

Residual Defect Density in Random Disks Deposits.

PubMed

Topic, Nikola; Pöschel, Thorsten; Gallas, Jason A C

2015-08-03

We investigate the residual distribution of structural defects in very tall packings of disks deposited randomly in large channels. By performing simulations involving the sedimentation of up to 50 × 10(9) particles we find all deposits to consistently show a non-zero residual density of defects obeying a characteristic power-law as a function of the channel width. This remarkable finding corrects the widespread belief that the density of defects should vanish algebraically with growing height. A non-zero residual density of defects implies a type of long-range spatial order in the packing, as opposed to only local ordering. In addition, we find deposits of particles to involve considerably less randomness than generally presumed.

Monitoring the refinement of crystal structures with {sup 15}N solid-state NMR shift tensor data

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

Kalakewich, Keyton; Eloranta, Harriet; Harper, James K.

The {sup 15}N chemical shift tensor is shown to be extremely sensitive to lattice structure and a powerful metric for monitoring density functional theory refinements of crystal structures. These refinements include lattice effects and are applied here to five crystal structures. All structures improve based on a better agreement between experimental and calculated {sup 15}N tensors, with an average improvement of 47.0 ppm. Structural improvement is further indicated by a decrease in forces on the atoms by 2–3 orders of magnitude and a greater similarity in atom positions to neutron diffraction structures. These refinements change bond lengths by more thanmore » the diffraction errors including adjustments to X–Y and X–H bonds (X, Y = C, N, and O) of 0.028 ± 0.002 Å and 0.144 ± 0.036 Å, respectively. The acquisition of {sup 15}N tensors at natural abundance is challenging and this limitation is overcome by improved {sup 1}H decoupling in the FIREMAT method. This decoupling dramatically narrows linewidths, improves signal-to-noise by up to 317%, and significantly improves the accuracy of measured tensors. A total of 39 tensors are measured with shifts distributed over a range of more than 400 ppm. Overall, experimental {sup 15}N tensors are at least 5 times more sensitive to crystal structure than {sup 13}C tensors due to nitrogen’s greater polarizability and larger range of chemical shifts.« less

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

Martínez-Ruiz, F. J.; Blas, F. J., E-mail: felipe@uhu.es; Centro de Investigación de Física Teórica y Matemática, Universidad de Huelva, 21071 Huelva

We propose an extension of the improved version of the inhomogeneous long-range corrections of Janeček [J. Phys. Chem. B 110, 6264–6269 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] to account for the intermolecular potential energy of spherical, rigid, and flexible molecular systems, to deal with the contributions to the microscopic components of the pressure tensor due to the dispersive long-range corrections. We have performed Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of spherical Lennard-Jones molecules with different cutoff distances, r{sub c} = 2.5, 3, 4, and 5σ. In addition,more » we have also considered cutoff distances r{sub c} = 2.5 and 3σ in combination with the inhomogeneous long-range corrections proposed in this work. The normal and tangential microscopic components of the pressure tensor are obtained using the mechanical or virial route in combination with the recipe of Irving and Kirkwood, while the macroscopic components are calculated using the Volume Perturbation thermodynamic route proposed by de Miguel and Jackson [J. Chem. Phys. 125, 164109 (2006)]. The vapour-liquid interfacial tension is evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the Test-Area methodology. In addition to the pressure tensor and the surface tension, we also obtain density profiles, coexistence densities, vapour pressure, critical temperature and density, and interfacial thickness as functions of temperature, paying particular attention to the effect of the cutoff distance and the long-range corrections on these properties. According to our results, the main effect of increasing the cutoff distance (at fixed temperature) is to sharpen the vapour-liquid interface, to decrease the vapour pressure, and to increase the width of the biphasic coexistence region. As a result, the interfacial thickness decreases, the width of the tangential microscopic component of the pressure tensor profile increases, and the surface tension increases as the cutoff distance is larger. We have also checked the effect of the impulsive contribution to the pressure due to the discontinuity of the intermolecular interaction potential when it is cut. If this contribution is not accounted for in the calculation of the microscopic components of the pressure tensor, incorrect values of both components as well as a wrong structure along the vapour-liquid interface are obtained.« less

Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory.

PubMed

Li, Zhendong; Liu, Wenjian

2010-08-14

The spin-adaptation of single-reference quantum chemical methods for excited states of open-shell systems has been nontrivial. The primary reason is that the configuration space, generated by a truncated rank of excitations from only one component of a reference multiplet, is spin-incomplete. Those "missing" configurations are of higher ranks and can, in principle, be recaptured by a particular class of excitation operators. However, the resulting formalisms are then quite involved and there are situations [e.g., time-dependent density functional theory (TD-DFT) under the adiabatic approximation] that prevent one from doing so. To solve this issue, we propose here a tensor-coupling scheme that invokes all the components of a reference multiplet (i.e., a tensor reference) rather than increases the excitation ranks. A minimal spin-adapted n-tuply excited configuration space can readily be constructed by tensor products between the n-tuple tensor excitation operators and the chosen tensor reference. Further combined with the tensor equation-of-motion formalism, very compact expressions for excitation energies can be obtained. As a first application of this general idea, a spin-adapted open-shell random phase approximation is first developed. The so-called "translation rule" is then adopted to formulate a spin-adapted, restricted open-shell Kohn-Sham (ROKS)-based TD-DFT (ROKS-TD-DFT). Here, a particular symmetry structure has to be imposed on the exchange-correlation kernel. While the standard ROKS-TD-DFT can access only excited states due to singlet-coupled single excitations, i.e., only some of the singly excited states of the same spin (S(i)) as the reference, the new scheme can capture all the excited states of spin S(i)-1, S(i), or S(i)+1 due to both singlet- and triplet-coupled single excitations. The actual implementation and computation are very much like the (spin-contaminated) unrestricted Kohn-Sham-based TD-DFT. It is also shown that spin-contaminated spin-flip configuration interaction approaches can easily be spin-adapted via the tensor-coupling scheme.

Tensor non-Gaussianity from axion-gauge-fields dynamics: parameter search

NASA Astrophysics Data System (ADS)

Agrawal, Aniket; Fujita, Tomohiro; Komatsu, Eiichiro

2018-06-01

We calculate the bispectrum of scale-invariant tensor modes sourced by spectator SU(2) gauge fields during inflation in a model containing a scalar inflaton, a pseudoscalar axion and SU(2) gauge fields. A large bispectrum is generated in this model at tree-level as the gauge fields contain a tensor degree of freedom, and its production is dominated by self-coupling of the gauge fields. This is a unique feature of non-Abelian gauge theory. The shape of the tensor bispectrum is approximately an equilateral shape for 3lesssim mQlesssim 4, where mQ is an effective dimensionless mass of the SU(2) field normalised by the Hubble expansion rate during inflation. The amplitude of non-Gaussianity of the tensor modes, characterised by the ratio Bh/P2h, is inversely proportional to the energy density fraction of the gauge field. This ratio can be much greater than unity, whereas the ratio from the vacuum fluctuation of the metric is of order unity. The bispectrum is effective at constraining large mQ regions of the parameter space, whereas the power spectrum constrains small mQ regions.

Holographic stress-energy tensor near the Cauchy horizon inside a rotating black hole

NASA Astrophysics Data System (ADS)

Ishibashi, Akihiro; Maeda, Kengo; Mefford, Eric

2017-07-01

We investigate a stress-energy tensor for a conformal field theory (CFT) at strong coupling inside a small five-dimensional rotating Myers-Perry black hole with equal angular momenta by using the holographic method. As a gravitational dual, we perturbatively construct a black droplet solution by applying the "derivative expansion" method, generalizing the work of Haddad [Classical Quantum Gravity 29, 245001 (2012), 10.1088/0264-9381/29/24/245001] and analytically compute the holographic stress-energy tensor for our solution. We find that the stress-energy tensor is finite at both the future and past outer (event) horizons and that the energy density is negative just outside the event horizons due to the Hawking effect. Furthermore, we apply the holographic method to the question of quantum instability of the Cauchy horizon since, by construction, our black droplet solution also admits a Cauchy horizon inside. We analytically show that the null-null component of the holographic stress-energy tensor negatively diverges at the Cauchy horizon, suggesting that a singularity appears there, in favor of strong cosmic censorship.

Carrier providers or killers: The case of Cu defects in CdTe

DOE PAGES

Yang, Ji -Hui; Metzger, Wyatt K.; Wei, Su -Huai

2017-07-24

Defects play important roles in semiconductors for optoelectronic applications. Common intuition is that defects with shallow levels act as carrier providers and defects with deep levels are carrier killers. Here, taking the Cu defects in CdTe as an example, we show that relatively shallow defects can play both roles. Using first-principles calculation methods combined with thermodynamic simulations, we study the dialectic effects of Cu-related defects on hole density and lifetime in bulk CdTe. Because CuCd can form a relatively shallow acceptor, we find that increased Cu incorporation into CdTe indeed can help achieve high hole density; however, too much Cumore » can cause significant non-radiative recombination. We discuss strategies to balance the contradictory effects of Cu defects based on the calculated impact of Cd chemical potential, copper defect concentrations, and annealing temperature on lifetime and hole density. Lastly, these findings advance the understanding of the potential complex defect behaviors of relatively shallow defect states in semiconductors.« less

Carrier providers or killers: The case of Cu defects in CdTe

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

Yang, Ji -Hui; Metzger, Wyatt K.; Wei, Su -Huai

Defects play important roles in semiconductors for optoelectronic applications. Common intuition is that defects with shallow levels act as carrier providers and defects with deep levels are carrier killers. Here, taking the Cu defects in CdTe as an example, we show that relatively shallow defects can play both roles. Using first-principles calculation methods combined with thermodynamic simulations, we study the dialectic effects of Cu-related defects on hole density and lifetime in bulk CdTe. Because CuCd can form a relatively shallow acceptor, we find that increased Cu incorporation into CdTe indeed can help achieve high hole density; however, too much Cumore » can cause significant non-radiative recombination. We discuss strategies to balance the contradictory effects of Cu defects based on the calculated impact of Cd chemical potential, copper defect concentrations, and annealing temperature on lifetime and hole density. Lastly, these findings advance the understanding of the potential complex defect behaviors of relatively shallow defect states in semiconductors.« less

Shape Dependence of Holographic Rényi Entropy in Conformal Field Theories

NASA Astrophysics Data System (ADS)

Dong, Xi

2016-06-01

We develop a framework for studying the well-known universal term in the Rényi entropy for an arbitrary entangling region in four-dimensional conformal field theories that are holographically dual to gravitational theories. The shape dependence of the Rényi entropy Sn is described by two coefficients: fb(n ) for traceless extrinsic curvature deformations and fc(n ) for Weyl tensor deformations. We provide the first calculation of the coefficient fb(n ) in interacting theories by relating it to the stress tensor one-point function in a deformed hyperboloid background. The latter is then determined by a straightforward holographic calculation. Our results show that a previous conjecture fb(n )=fc(n ), motivated by surprising evidence from a variety of free field theories and studies of conical defects, fails holographically.

Automated segmentation of white matter fiber bundles using diffusion tensor imaging data and a new density based clustering algorithm.

PubMed

Kamali, Tahereh; Stashuk, Daniel

2016-10-01

Robust and accurate segmentation of brain white matter (WM) fiber bundles assists in diagnosing and assessing progression or remission of neuropsychiatric diseases such as schizophrenia, autism and depression. Supervised segmentation methods are infeasible in most applications since generating gold standards is too costly. Hence, there is a growing interest in designing unsupervised methods. However, most conventional unsupervised methods require the number of clusters be known in advance which is not possible in most applications. The purpose of this study is to design an unsupervised segmentation algorithm for brain white matter fiber bundles which can automatically segment fiber bundles using intrinsic diffusion tensor imaging data information without considering any prior information or assumption about data distributions. Here, a new density based clustering algorithm called neighborhood distance entropy consistency (NDEC), is proposed which discovers natural clusters within data by simultaneously utilizing both local and global density information. The performance of NDEC is compared with other state of the art clustering algorithms including chameleon, spectral clustering, DBSCAN and k-means using Johns Hopkins University publicly available diffusion tensor imaging data. The performance of NDEC and other employed clustering algorithms were evaluated using dice ratio as an external evaluation criteria and density based clustering validation (DBCV) index as an internal evaluation metric. Across all employed clustering algorithms, NDEC obtained the highest average dice ratio (0.94) and DBCV value (0.71). NDEC can find clusters with arbitrary shapes and densities and consequently can be used for WM fiber bundle segmentation where there is no distinct boundary between various bundles. NDEC may also be used as an effective tool in other pattern recognition and medical diagnostic systems in which discovering natural clusters within data is a necessity. Copyright © 2016 Elsevier B.V. All rights reserved.

Full moment tensors with uncertainties for the 2017 North Korea declared nuclear test and for a collocated, subsequent event

NASA Astrophysics Data System (ADS)

Alvizuri, C. R.; Tape, C.

2017-12-01

A seismic moment tensor is a 3×3 symmetric matrix that characterizes the far-field seismic radiation from a source, whether it be an earthquake, volcanic event, explosion. We estimate full moment tensors and their uncertainties for the North Korea declared nuclear test and for a collocated event that occurred eight minutes later. The nuclear test and the subsequent event occurred on September 3, 2017 at around 03:30 and 03:38 UTC time. We perform a grid search over the six-dimensional space of moment tensors, generating synthetic waveforms at each moment tensor grid point and then evaluating a misfit function between the observed and synthetic waveforms. The synthetic waveforms are computed using a 1-D structure model for the region; this approximation requires careful assessment of time shifts between data and synthetics, as well as careful choice of the bandpass for filtering. For each moment tensor we characterize its uncertainty in terms of waveform misfit, a probability function, and a confidence curve for the probability that the true moment tensor lies within the neighborhood of the optimal moment tensor. For each event we estimate its moment tensor using observed waveforms from all available seismic stations within a 2000-km radius. We use as much of the waveform as possible, including surface waves for all stations, and body waves above 1 Hz for some of the closest stations. Our preliminary magnitude estimates are Mw 5.1-5.3 for the first event and Mw 4.7 for the second event. Our results show a dominantly positive isotropic moment tensor for the first event, and a dominantly negative isotropic moment tensor for the subsequent event. As expected, the details of the probability density, waveform fit, and confidence curves are influenced by the structural model, the choice of filter frequencies, and the selection of stations.

Weld defect identification in friction stir welding using power spectral density

NASA Astrophysics Data System (ADS)

Das, Bipul; Pal, Sukhomay; Bag, Swarup

2018-04-01

Power spectral density estimates are powerful in extraction of useful information retained in signal. In the current research work classical periodogram and Welch periodogram algorithms are used for the estimation of power spectral density for vertical force signal and transverse force signal acquired during friction stir welding process. The estimated spectral densities reveal notable insight in identification of defects in friction stir welded samples. It was observed that higher spectral density against each process signals is a key indication in identifying the presence of possible internal defects in the welded samples. The developed methodology can offer preliminary information regarding presence of internal defects in friction stir welded samples can be best accepted as first level of safeguard in monitoring the friction stir welding process.

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

Martínez-Ruiz, F. J.; Blas, F. J., E-mail: felipe@uhu.es; Moreno-Ventas Bravo, A. I.

We determine the interfacial properties of a symmetrical binary mixture of equal-sized spherical Lennard-Jones molecules, σ{sub 11} = σ{sub 22}, with the same dispersive energy between like species, ϵ{sub 11} = ϵ{sub 22}, but different dispersive energies between unlike species low enough to induce phase separation. We use the extensions of the improved version of the inhomogeneous long-range corrections of Janecek [J. Phys. Chem. B 110, 6264 (2006)], presented recently by MacDowell and Blas [J. Chem. Phys. 131, 074705 (2009)] and Martínez-Ruiz et al. [J. Chem. Phys. 141, 184701 (2014)], to deal with the interaction energy and microscopic components ofmore » the pressure tensor. We perform Monte Carlo simulations in the canonical ensemble to obtain the interfacial properties of the symmetrical mixture with different cut-off distances r{sub c} and in combination with the inhomogeneous long-range corrections. The pressure tensor is obtained using the mechanical (virial) and thermodynamic route. The liquid-liquid interfacial tension is also evaluated using three different procedures, the Irving-Kirkwood method, the difference between the macroscopic components of the pressure tensor, and the test-area methodology. This allows to check the validity of the recent extensions presented to deal with the contributions due to long-range corrections for intermolecular energy and pressure tensor in the case of binary mixtures that exhibit liquid-liquid immiscibility. In addition to the pressure tensor and the surface tension, we also obtain density profiles and coexistence densities and compositions as functions of pressure, at a given temperature. According to our results, the main effect of increasing the cut-off distance r{sub c} is to sharpen the liquid-liquid interface and to increase the width of the biphasic coexistence region. Particularly interesting is the presence of a relative minimum in the total density profiles of the symmetrical mixture. This minimum is related with a desorption of the molecules at the interface, a direct consequence of a combination of the weak dispersive interactions between unlike species of the symmetrical binary mixture, and the presence of an interfacial region separating the two immiscible liquid phases in coexistence.« less

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

Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com; Camacho-Gonzalez, Monica; Bendana-Castillo, Alfonso

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-clustermore » level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.« less

Dentinal tubules revealed with X-ray tensor tomography.

PubMed

Jud, Christoph; Schaff, Florian; Zanette, Irene; Wolf, Johannes; Fehringer, Andreas; Pfeiffer, Franz

2016-09-01

Dentin is a mineralized material making up most of the tooth bulk. A system of microtubules, so called dentinal tubules, transverses it radially from the pulp chamber to the outside. This highly oriented structure leads to anisotropic mechanical properties directly connected to the tubules orientation and density: the ultimate tensile strength as well as the fracture toughness and the shear strength are largest perpendicular to dentinal tubules. Consequently, the fatigue strength depends on the direction of dentinal tubules, too. However, none of the existing techniques used to investigate teeth provide access to orientation and density of dentinal tubules for an entire specimen in a non-destructive way. In this paper, we measure a third molar human tooth both with conventional micro-CT and X-ray tensor tomography (XTT). While the achievable resolution in micro-CT is too low to directly resolve the dentinal tubules, we provide strong evidence that the direction and density of dentinal tubules can be indirectly measured by XTT, which exploits small-angle X-ray scattering to retrieve a 3D map of scattering tensors. We show that the mean directions of scattering structures correlate to the orientation of dentinal tubules and that the mean effective scattering strength provides an estimation of the relative density of dentinal tubules. Thus, this method could be applied to investigate the connection between tubule orientation and fatigue or tensile properties of teeth for a full sample without cutting one, non-representative peace of tooth out of the full sample. Copyright © 2016 The Academy of Dental Materials. All rights reserved.

Ground state of high-density matter

NASA Technical Reports Server (NTRS)

Copeland, ED; Kolb, Edward W.; Lee, Kimyeong

1988-01-01

It is shown that if an upper bound to the false vacuum energy of the electroweak Higgs potential is satisfied, the true ground state of high-density matter is not nuclear matter, or even strange-quark matter, but rather a non-topological soliton where the electroweak symmetry is exact and the fermions are massless. This possibility is examined in the standard SU(3) sub C tensor product SU(2) sub L tensor product U(1) sub Y model. The bound to the false vacuum energy is satisfied only for a narrow range of the Higgs boson masses in the minimal electroweak model (within about 10 eV of its minimum allowed value of 6.6 GeV) and a somewhat wider range for electroweak models with a non-minimal Higgs sector.

Quantum corrections in thermal states of fermions on anti-de Sitter space-time

NASA Astrophysics Data System (ADS)

Ambruş, Victor E.; Winstanley, Elizabeth

2017-12-01

We study the energy density and pressure of a relativistic thermal gas of massless fermions on four-dimensional Minkowski and anti-de Sitter space-times using relativistic kinetic theory. The corresponding quantum field theory quantities are given by components of the renormalized expectation value of the stress-energy tensor operator acting on a thermal state. On Minkowski space-time, the renormalized vacuum expectation value of the stress-energy tensor is by definition zero, while on anti-de Sitter space-time the vacuum contribution to this expectation value is in general nonzero. We compare the properties of the vacuum and thermal expectation values of the energy density and pressure for massless fermions and discuss the circumstances in which the thermal contribution dominates over the vacuum one.

First principles study of the effect of hydrogen annealing on SiC MOSFETs

NASA Astrophysics Data System (ADS)

Chokawa, Kenta; Shiraishi, Kenji

2018-04-01

The high interfacial defect density at SiC/SiO2 interfaces formed by thermal oxidation is a crucial problem. Although post-oxidation annealing with H2 can reduce the defect density, some defects still remain at the interface. We investigate the termination of vacancy defects by H atoms at the 4H-SiC(0001)/SiO2 interface and discuss the stability of these H termination structures. Si vacancy defects can be terminated with H atoms to reduce the defect density, and the termination structure is stable even at high temperatures. On the other hand, it is difficult to terminate C vacancy defects with H atoms because the H atoms desorb from the dangling bonds and form H2 molecules below room temperature. However, we confirm that N atoms are effective for reducing the C vacancy defect states. Therefore, a defect-less interface can be achieved by post-oxidation annealing with H2 and N2.

Differentiating defects in red oak lumber by discriminant analysis using color, shape, and density

Treesearch

B. H. Bond; D. Earl Kline; Philip A. Araman

2002-01-01

Defect color, shape, and density measures aid in the differentiation of knots, bark pockets, stain/mineral streak, and clearwood in red oak, (Quercus rubra). Various color, shape, and density measures were extracted for defects present in color and X-ray images captured using a color line scan camera and an X-ray line scan detector. Analysis of variance was used to...

Thermal conductivity of graphene with defects induced by electron beam irradiation

NASA Astrophysics Data System (ADS)

Malekpour, Hoda; Ramnani, Pankaj; Srinivasan, Srilok; Balasubramanian, Ganesh; Nika, Denis L.; Mulchandani, Ashok; Lake, Roger K.; Balandin, Alexander A.

2016-07-01

We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. High-quality graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ~7.5 μm size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0 × 1010 cm-2 to 1.8 × 1011 cm-2 the thermal conductivity decreases from ~(1.8 +/- 0.2) × 103 W mK-1 to ~(4.0 +/- 0.2) × 102 W mK-1 near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation-type behavior at a relatively high value of ~400 W mK-1. The thermal conductivity dependence on the defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management.We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. High-quality graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ~7.5 μm size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0 × 1010 cm-2 to 1.8 × 1011 cm-2 the thermal conductivity decreases from ~(1.8 +/- 0.2) × 103 W mK-1 to ~(4.0 +/- 0.2) × 102 W mK-1 near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation-type behavior at a relatively high value of ~400 W mK-1. The thermal conductivity dependence on the defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management. Electronic supplementary information (ESI) available: Additional thermal conductivity measurements data. See DOI: 10.1039/c6nr03470e

Impact of screw and edge dislocations on the thermal conductivity of individual nanowires and bulk GaN: a molecular dynamics study.

PubMed

Termentzidis, Konstantinos; Isaiev, Mykola; Salnikova, Anastasiia; Belabbas, Imad; Lacroix, David; Kioseoglou, Joseph

2018-02-14

We report the thermal transport properties of wurtzite GaN in the presence of dislocations using molecular dynamics simulations. A variety of isolated dislocations in a nanowire configuration are analyzed and found to considerably reduce the thermal conductivity while impacting its temperature dependence in a different manner. Isolated screw dislocations reduce the thermal conductivity by a factor of two, while the influence of edge dislocations is less pronounced. The relative reduction of thermal conductivity is correlated with the strain energy of each of the five studied types of dislocations and the nature of the bonds around the dislocation core. The temperature dependence of the thermal conductivity follows a physical law described by a T -1 variation in combination with an exponent factor that depends on the material's nature, type and the structural characteristics of the dislocation core. Furthermore, the impact of the dislocation density on the thermal conductivity of bulk GaN is examined. The variation and absolute values of the total thermal conductivity as a function of the dislocation density are similar for defected systems with both screw and edge dislocations. Nevertheless, we reveal that the thermal conductivity tensors along the parallel and perpendicular directions to the dislocation lines are different. The discrepancy of the anisotropy of the thermal conductivity grows with increasing density of dislocations and it is more pronounced for the systems with edge dislocations. Besides the fundamental insights of the presented results, these could also be used for the identification of the type of dislocations when one experimentally obtains the evolution of thermal conductivity with temperature since each type of dislocation has a different signature, or one could extract the density of dislocations with a simple measurement of thermal anisotropy.

Fluid Registration of Diffusion Tensor Images Using Information Theory

PubMed Central

Chiang, Ming-Chang; Leow, Alex D.; Klunder, Andrea D.; Dutton, Rebecca A.; Barysheva, Marina; Rose, Stephen E.; McMahon, Katie L.; de Zubicaray, Greig I.; Toga, Arthur W.; Thompson, Paul M.

2008-01-01

We apply an information-theoretic cost metric, the symmetrized Kullback-Leibler (sKL) divergence, or J-divergence, to fluid registration of diffusion tensor images. The difference between diffusion tensors is quantified based on the sKL-divergence of their associated probability density functions (PDFs). Three-dimensional DTI data from 34 subjects were fluidly registered to an optimized target image. To allow large image deformations but preserve image topology, we regularized the flow with a large-deformation diffeomorphic mapping based on the kinematics of a Navier-Stokes fluid. A driving force was developed to minimize the J-divergence between the deforming source and target diffusion functions, while reorienting the flowing tensors to preserve fiber topography. In initial experiments, we showed that the sKL-divergence based on full diffusion PDFs is adaptable to higher-order diffusion models, such as high angular resolution diffusion imaging (HARDI). The sKL-divergence was sensitive to subtle differences between two diffusivity profiles, showing promise for nonlinear registration applications and multisubject statistical analysis of HARDI data. PMID:18390342

A space-time tensor formulation for continuum mechanics in general curvilinear, moving, and deforming coordinate systems

NASA Technical Reports Server (NTRS)

Avis, L. M.

1976-01-01

Tensor methods are used to express the continuum equations of motion in general curvilinear, moving, and deforming coordinate systems. The space-time tensor formulation is applicable to situations in which, for example, the boundaries move and deform. Placing a coordinate surface on such a boundary simplifies the boundary condition treatment. The space-time tensor formulation is also applicable to coordinate systems with coordinate surfaces defined as surfaces of constant pressure, density, temperature, or any other scalar continuum field function. The vanishing of the function gradient components along the coordinate surfaces may simplify the set of governing equations. In numerical integration of the equations of motion, the freedom of motion of the coordinate surfaces provides a potential for enhanced resolution of the continuum field function. An example problem of an incompressible, inviscid fluid with a top free surface is considered, where the surfaces of constant pressure (including the top free surface) are coordinate surfaces.

Theoretical investigations on the structures and properties of CL-20/TNT cocrystal and its defective models by molecular dynamics simulation.

PubMed

Hang, Gui-Yun; Yu, Wen-Li; Wang, Tao; Wang, Jin-Tao

2018-06-09

"Perfect" and defective models of CL-20/TNT cocrystal explosive were established. Molecular dynamics methods were introduced to determine the structures and predict the comprehensive performances, including stabilities, sensitivity, energy density and mechanical properties, of the different models. The influences of crystal defects on the properties of these explosives were investigated and evaluated. The results show that, compared with the "perfect" model, the rigidity and toughness of defective models are decreased, while the ductility, tenacity and plastic properties are enhanced. The binding energies, interaction energy of the trigger bond, and the cohesive energy density of defective crystals declined, thus implying that stabilities are weakened, the explosive molecule is activated, trigger bond strength is diminished and safety is worsened. Detonation performance showed that, owing to the influence of crystal defects, the density is lessened, detonation pressure and detonation velocity are also declined, i.e., the power of defective explosive is decreased. In a word, the crystal defects may have a favorable effect on the mechanical properties, but have a disadvantageous influence on sensitivity, stability and energy density of CL-20/TNT cocrystal explosive. The results could provide theoretical guidance and practical instructions to estimate the properties of defective crystal models.

Shape Dependence of Holographic Rényi Entropy in Conformal Field Theories.

PubMed

Dong, Xi

2016-06-24

We develop a framework for studying the well-known universal term in the Rényi entropy for an arbitrary entangling region in four-dimensional conformal field theories that are holographically dual to gravitational theories. The shape dependence of the Rényi entropy S_{n} is described by two coefficients: f_{b}(n) for traceless extrinsic curvature deformations and f_{c}(n) for Weyl tensor deformations. We provide the first calculation of the coefficient f_{b}(n) in interacting theories by relating it to the stress tensor one-point function in a deformed hyperboloid background. The latter is then determined by a straightforward holographic calculation. Our results show that a previous conjecture f_{b}(n)=f_{c}(n), motivated by surprising evidence from a variety of free field theories and studies of conical defects, fails holographically.

Depth inpainting by tensor voting.

PubMed

Kulkarni, Mandar; Rajagopalan, Ambasamudram N

2013-06-01

Depth maps captured by range scanning devices or by using optical cameras often suffer from missing regions due to occlusions, reflectivity, limited scanning area, sensor imperfections, etc. In this paper, we propose a fast and reliable algorithm for depth map inpainting using the tensor voting (TV) framework. For less complex missing regions, local edge and depth information is utilized for synthesizing missing values. The depth variations are modeled by local planes using 3D TV, and missing values are estimated using plane equations. For large and complex missing regions, we collect and evaluate depth estimates from self-similar (training) datasets. We align the depth maps of the training set with the target (defective) depth map and evaluate the goodness of depth estimates among candidate values using 3D TV. We demonstrate the effectiveness of the proposed approaches on real as well as synthetic data.

Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN

NASA Astrophysics Data System (ADS)

Lewis, D. K.; Matsubara, M.; Bellotti, E.; Sharifzadeh, S.

2017-12-01

Defects in semiconductors can play a vital role in the performance of electronic devices, with native defects often dominating the electronic properties of the semiconductor. Understanding the relationship between structural defects and electronic function will be central to the design of new high-performance materials. In particular, it is necessary to quantitatively understand the energy and lifetime of electronic states associated with the defect. Here, we apply first-principles density functional theory (DFT) and many-body perturbation theory within the GW approximation to understand the nature and energy of the defect states associated with a charged nitrogen vacancy on the electronic properties of gallium nitride (GaN), as a model of a well-studied and important wide gap semiconductor grown with defects. We systematically investigate the sources of error associated with the GW approximation and the role of the underlying atomic structure on the predicted defect state energies. Additionally, analysis of the computed electronic density of states (DOS) reveals that there is one occupied defect state 0.2 eV below the valence band maximum and three unoccupied defect states at energy of 0.2-0.4 eV above the conduction band minimum, suggesting that this defect in the +1 charge state will not behave as a carrier trap. Furthermore, we compare the character and energy of the defect state obtained from GW and DFT using the HSE approximate density functional and find excellent agreement. This systematic study provides a more complete understanding of how to obtain quantitative defect energy states in bulk semiconductors.

Decoupling the Effects of Mass Density and Hydrogen-, Oxygen-, and Aluminum-Based Defects on Optoelectronic Properties of Realistic Amorphous Alumina.

PubMed

Riffet, Vanessa; Vidal, Julien

2017-06-01

The search for functional materials is currently hindered by the difficulty to find significant correlation between constitutive properties of a material and its functional properties. In the case of amorphous materials, the diversity of local structures, chemical composition, impurities and mass densities makes such a connection difficult to be addressed. In this Letter, the relation between refractive index and composition has been investigated for amorphous AlO x materials, including nonstoichiometric AlO x , emphasizing the role of structural defects and the absence of effect of the band gap variation. It is found that the Newton-Drude (ND) relation predicts the refractive index from mass density with a rather high level of precision apart from some structures displaying structural defects. Our results show especially that O- and Al-based defects act as additive local disturbance in the vicinity of band gap, allowing us to decouple the mass density effects from defect effects (n = n[ND] + Δn defect ).

ac-driven vortices and the Hall effect in a superconductor with a tilted washboard pinning potential

NASA Astrophysics Data System (ADS)

Shklovskij, Valerij A.; Dobrovolskiy, Oleksandr V.

2008-09-01

The Langevin equation for a two-dimensional (2D) nonlinear guided vortex motion in a tilted cosine pinning potential in the presence of an ac is exactly solved in terms of a matrix continued fraction at arbitrary value of the Hall effect. The influence of an ac of arbitrary amplitude and frequency on the dc and ac magnetoresistivity tensors is analyzed. The ac density and frequency dependence of the overall shape and the number and position of the Shapiro steps on the anisotropic current-voltage characteristics are considered. The influence of a subcritical or overcritical dc on the time-dependent stationary ac longitudinal and transverse resistive vortex responses (on the frequency of an ac drive Ω ) in terms of the nonlinear impedance tensor Ẑ and the nonlinear ac response at Ω harmonics are studied. Analytical formulas for 2D temperature-dependent linear impedance tensor ẐL in the presence of a dc which depend on the angle α between the current-density vector and the guiding direction of the washboard planar pinning potential are derived and analyzed. Influence of α anisotropy and the Hall effect on the nonlinear power absorption by vortices is discussed.

Ion beam deposition system for depositing low defect density extreme ultraviolet mask blanks

NASA Astrophysics Data System (ADS)

Jindal, V.; Kearney, P.; Sohn, J.; Harris-Jones, J.; John, A.; Godwin, M.; Antohe, A.; Teki, R.; Ma, A.; Goodwin, F.; Weaver, A.; Teora, P.

2012-03-01

Extreme ultraviolet lithography (EUVL) is the leading next-generation lithography (NGL) technology to succeed optical lithography at the 22 nm node and beyond. EUVL requires a low defect density reflective mask blank, which is considered to be one of the top two critical technology gaps for commercialization of the technology. At the SEMATECH Mask Blank Development Center (MBDC), research on defect reduction in EUV mask blanks is being pursued using the Veeco Nexus deposition tool. The defect performance of this tool is one of the factors limiting the availability of defect-free EUVL mask blanks. SEMATECH identified the key components in the ion beam deposition system that is currently impeding the reduction of defect density and the yield of EUV mask blanks. SEMATECH's current research is focused on in-house tool components to reduce their contributions to mask blank defects. SEMATECH is also working closely with the supplier to incorporate this learning into a next-generation deposition tool. This paper will describe requirements for the next-generation tool that are essential to realize low defect density EUV mask blanks. The goal of our work is to enable model-based predictions of defect performance and defect improvement for targeted process improvement and component learning to feed into the new deposition tool design. This paper will also highlight the defect reduction resulting from process improvements and the restrictions inherent in the current tool geometry and components that are an impediment to meeting HVM quality EUV mask blanks will be outlined.

A Magic-Angle Spinning NMR Method for the Site-Specific Measurement of Proton Chemical-Shift Anisotropy in Biological and Organic Solids.

PubMed

Hou, Guangjin; Gupta, Rupal; Polenova, Tatyana; Vega, Alexander J

2014-02-01

Proton chemical shifts are a rich probe of structure and hydrogen bonding environments in organic and biological molecules. Until recently, measurements of 1 H chemical shift tensors have been restricted to either solid systems with sparse proton sites or were based on the indirect determination of anisotropic tensor components from cross-relaxation and liquid-crystal experiments. We have introduced an MAS approach that permits site-resolved determination of CSA tensors of protons forming chemical bonds with labeled spin-1/2 nuclei in fully protonated solids with multiple sites, including organic molecules and proteins. This approach, originally introduced for the measurements of chemical shift tensors of amide protons, is based on three RN -symmetry based experiments, from which the principal components of the 1 H CS tensor can be reliably extracted by simultaneous triple fit of the data. In this article, we expand our approach to a much more challenging system involving aliphatic and aromatic protons. We start with a review of the prior work on experimental-NMR and computational-quantum-chemical approaches for the measurements of 1 H chemical shift tensors and for relating these to the electronic structures. We then present our experimental results on U- 13 C, 15 N-labeled histdine demonstrating that 1 H chemical shift tensors can be reliably determined for the 1 H 15 N and 1 H 13 C spin pairs in cationic and neutral forms of histidine. Finally, we demonstrate that the experimental 1 H(C) and 1 H(N) chemical shift tensors are in agreement with Density Functional Theory calculations, therefore establishing the usefulness of our method for characterization of structure and hydrogen bonding environment in organic and biological solids.

Effect of pristine graphene incorporation on charge storage mechanism of three-dimensional graphene oxide: superior energy and power density retention

PubMed Central

Singh, Kiran Pal; Bhattacharjya, Dhrubajyoti; Razmjooei, Fatemeh; Yu, Jong-Sung

2016-01-01

In the race of gaining higher energy density, carbon’s capacity to retain power density is generally lost due to defect incorporation and resistance increment in carbon electrode. Herein, a relationship between charge carrier density/charge movement and supercapacitance performance is established. For this purpose we have incorporated the most defect-free pristine graphene into defective/sacrificial graphene oxide. A unique co-solvent-based technique is applied to get a homogeneous suspension of single to bi-layer graphene and graphene oxide. This suspension is then transformed into a 3D composite structure of pristine graphene sheets (GSs) and defective N-doped reduced graphene oxide (N-RGO), which is the first stable and homogenous 3D composite between GS and RGO to the best of our knowledge. It is found that incorporation of pristine graphene can drastically decrease defect density and thus decrease relaxation time due to improved associations between electrons in GS and ions in electrolyte. Furthermore, N doping is implemented selectively only on RGO and such doping is shown to improve the charge carrier density of the composite, which eventually improves the energy density. After all, the novel 3D composite structure of N-RGO and GS greatly improves energy and power density even at high current density (20 A/g). PMID:27530441

An Integrated Tensorial Approach for Quantifying Porous, Fractured Rocks

NASA Astrophysics Data System (ADS)

Healy, David; Rizzo, Roberto; Harland, Sophie; Farrell, Natalie; Browning, John; Meredith, Phil; Mitchell, Tom; Bubeck, Alodie; Walker, Richard

2017-04-01

The patterns of fractures in deformed rocks are rarely uniform or random. Fracture orientations, sizes, shapes and spatial distributions often exhibit some kind of order. In detail, there may be relationships among the different fracture attributes e.g. small fractures dominated by one orientation, and larger fractures by another. These relationships are important because the mechanical (e.g. strength, anisotropy) and transport (e.g. fluids, heat) properties of rock depend on these fracture patterns and fracture attributes. Based on previously published work (Oda, Cowin, Sayers & Kachanov) this presentation describes an integrated tensorial approach to quantifying fracture networks and predicting the key properties of fractured rock: permeability and elasticity (and in turn, seismic velocities). Each of these properties can be represented as tensors, and these entities capture the essential 'directionality', or anisotropy of the property. In structural geology, we are familiar with using tensors for stress and strain, where these concepts incorporate volume averaging of many forces (in the case of the stress tensor), or many displacements (for the strain tensor), to produce more tractable and more computationally efficient quantities. It is conceptually attractive to formulate both the structure (the fracture network) and the structure-dependent properties (permeability, elasticity) in a consistent way with tensors of 2nd and 4th rank, as appropriate. Examples are provided to highlight the interdependence of the property tensors with the geometry of the fracture network. The fabric tensor (or orientation tensor of Scheidegger, Woodcock) describes the orientation distribution of fractures in the network. The crack tensor combines the fabric tensor (orientation distribution) with information about the fracture density and fracture size distribution. Changes to the fracture network, manifested in the values of the fabric and crack tensors, translate into changes in predicted permeability and elasticity (seismic velocity). Conversely, this implies that measured changes in any of the in situ properties or responses in the subsurface (e.g. permeability, seismic velocity) could be used to predict, or at least constrain, the fracture network. Explicitly linking the fracture network geometry to the permeability and elasticity (seismic velocity) through a tensorial formulation provides an exciting and efficient alternative to existing approaches.

Inevitable inflation in Einstein-Cartan theory with improved energy-momentum tensor with spin

NASA Technical Reports Server (NTRS)

Fennelly, A. J.; Bradas, James C.; Smalley, Larry L.

1988-01-01

Generalized, or power-law, inflation is shown to necessarily exist for a simple, anisotropic, (Bianchi Type-1) cosmology in the Einstein-Cartan gravitational theory with the Ray-Smalley improved energy momentum tensor with spin. Formal solution of the EC field equations with the fluid equations of motion explicitly shows inflation caused by the RS spin angular kinetic energy density. Shear is not effective in preventing inflation in the ECRS model. The relation between fluid vorticity, torsion, reference axis rotation, and shear ellipsoid precession shows through clearly.

Classical stability of sudden and big rip singularities

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

Barrow, John D.; Lip, Sean Z. W.

2009-08-15

We introduce a general characterization of sudden cosmological singularities and investigate the classical stability of homogeneous and isotropic cosmological solutions of all curvatures containing these singularities to small scalar, vector, and tensor perturbations using gauge-invariant perturbation theory. We establish that sudden singularities at which the scale factor, expansion rate, and density are finite are stable except for a set of special parameter values. We also apply our analysis to the stability of Big Rip singularities and find the conditions for their stability against small scalar, vector, and tensor perturbations.

Hydrogen density of states and defects densities in a-Si:H

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

Deane, S.C.; Powell, M.J.; Robertson, J.

1996-12-31

The properties of hydrogenated amorphous silicon (a-Si:H) and its devices depend fundamentally on the density of states (DOS) in the gap due to dangling bonds. It is generally believed that the density of dangling bonds is controlled by a chemical equilibrium with the weak Si-Si bonds which form the localized valence band tail states. Further details are given of a unified model of the hydrogen density of states and defect pool of a-Si:H. The model is compared to other defect models and extended to describe a-Si alloys and the creation of valence band tail states during growth.

Transport tensors in perfectly aligned low-density fluids: Self-diffusion and thermal conductivity

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

Singh, G. S.; Kumar, B.

2001-06-01

The modified Taxman equation for the kinetic theory of low-density fluids composed of rigid aspherical molecules possessing internal degrees of freedom is generalized to obtain the transport tensors in a fluid of aligned molecules. The theory takes care of the shape of the particles exactly but the solution has been obtained only for the case of perfectly aligned hard spheroids within the framework of the first Sonine polynomial approximation. The expressions for the thermal-conductivity components have been obtained for the first time whereas the self-diffusion components obtained here turn out to be exactly the same as those derived by Kumarmore » and Masters [Mol. Phys. >81, 491 (1994)] through the solution of the Lorentz-Boltzmann equation. All our expressions yield correct results in the hard-sphere limit.« less

Relativistic stars in degenerate higher-order scalar-tensor theories after GW170817

NASA Astrophysics Data System (ADS)

Kobayashi, Tsutomu; Hiramatsu, Takashi

2018-05-01

We study relativistic stars in degenerate higher-order scalar-tensor theories that evade the constraint on the speed of gravitational waves imposed by GW170817. It is shown that the exterior metric is given by the usual Schwarzschild solution if the lower order Horndeski terms are ignored in the Lagrangian and a shift symmetry is assumed. However, this class of theories exhibits partial breaking of Vainshtein screening in the stellar interior and thus modifies the structure of a star. Employing a simple concrete model, we show that for high-density stars the mass-radius relation is altered significantly even if the parameters are chosen so that only a tiny correction is expected in the Newtonian regime. We also find that, depending on the parameters, there is a maximum central density above which solutions cease to exist.

Transmutation of planar media singularities in a conformal cloak.

PubMed

Liu, Yichao; Mukhtar, Musawwadah; Ma, Yungui; Ong, C K

2013-11-01

Invisibility cloaking based on optical transformation involves materials singularity at the branch cut points. Many interesting optical devices, such as the Eaton lens, also require planar media index singularities in their implementation. We show a method to transmute two singularities simultaneously into harmless topological defects formed by anisotropic permittivity and permeability tensors. Numerical simulation is performed to verify the functionality of the transmuted conformal cloak consisting of two kissing Maxwell fish eyes.

Defects in GaAs films grown by MOMBE

NASA Astrophysics Data System (ADS)

Werner, K.; Heinecke, H.; Weyers, M.; Lüth, H.; Balk, P.

1987-02-01

The nature and densities of the defects obtained in MOMBE GaAs films have been studied. In addition to particulate matter deposited on the surface, imperfections in the substrate will lead to defect generation. Furthermore, the rate of generation is strongly affected by the ratio of the pressures of the group III alkyl and the group V hydride in the molecular beams and by the growth temperature, also on defect-free substrates. Doping has no effect on the defect structure of the surface. By proper choice of experimental conditions defect densities below 100 cm -2 may be consistently obtained.

Thermal conductivity of graphene with defects induced by electron beam irradiation.

PubMed

Malekpour, Hoda; Ramnani, Pankaj; Srinivasan, Srilok; Balasubramanian, Ganesh; Nika, Denis L; Mulchandani, Ashok; Lake, Roger K; Balandin, Alexander A

2016-08-14

We investigate the thermal conductivity of suspended graphene as a function of the density of defects, ND, introduced in a controllable way. High-quality graphene layers are synthesized using chemical vapor deposition, transferred onto a transmission electron microscopy grid, and suspended over ∼7.5 μm size square holes. Defects are induced by irradiation of graphene with the low-energy electron beam (20 keV) and quantified by the Raman D-to-G peak intensity ratio. As the defect density changes from 2.0 × 10(10) cm(-2) to 1.8 × 10(11) cm(-2) the thermal conductivity decreases from ∼(1.8 ± 0.2) × 10(3) W mK(-1) to ∼(4.0 ± 0.2) × 10(2) W mK(-1) near room temperature. At higher defect densities, the thermal conductivity reveals an intriguing saturation-type behavior at a relatively high value of ∼400 W mK(-1). The thermal conductivity dependence on the defect density is analyzed using the Boltzmann transport equation and molecular dynamics simulations. The results are important for understanding phonon - point defect scattering in two-dimensional systems and for practical applications of graphene in thermal management.

Resistive switching near electrode interfaces: Estimations by a current model

NASA Astrophysics Data System (ADS)

Schroeder, Herbert; Zurhelle, Alexander; Stemmer, Stefanie; Marchewka, Astrid; Waser, Rainer

2013-02-01

The growing resistive switching database is accompanied by many detailed mechanisms which often are pure hypotheses. Some of these suggested models can be verified by checking their predictions with the benchmarks of future memory cells. The valence change memory model assumes that the different resistances in ON and OFF states are made by changing the defect density profiles in a sheet near one working electrode during switching. The resulting different READ current densities in ON and OFF states were calculated by using an appropriate simulation model with variation of several important defect and material parameters of the metal/insulator (oxide)/metal thin film stack such as defect density and its profile change in density and thickness, height of the interface barrier, dielectric permittivity, applied voltage. The results were compared to the benchmarks and some memory windows of the varied parameters can be defined: The required ON state READ current density of 105 A/cm2 can only be achieved for barriers smaller than 0.7 eV and defect densities larger than 3 × 1020 cm-3. The required current ratio between ON and OFF states of at least 10 requests defect density reduction of approximately an order of magnitude in a sheet of several nanometers near the working electrode.

Vortex lattices and defect-mediated viscosity reduction in active liquids

NASA Astrophysics Data System (ADS)

Slomka, Jonasz; Dunkel, Jorn

2016-11-01

Generic pattern-formation and viscosity-reduction mechanisms in active fluids are investigated using a generalized Navier-Stokes model that captures the experimentally observed bulk vortex dynamics in microbial suspensions. We present exact analytical solutions including stress-free vortex lattices and introduce a computational framework that allows the efficient treatment of previously intractable higher-order shear boundary conditions. Large-scale parameter scans identify the conditions for spontaneous flow symmetry breaking, defect-mediated low-viscosity phases and negative-viscosity states amenable to energy harvesting in confined suspensions. The theory uses only generic assumptions about the symmetries and long-wavelength structure of active stress tensors, suggesting that inviscid phases may be achievable in a broad class of non-equilibrium fluids by tuning confinement geometry and pattern scale selection.

Newton-Cartan Gravity in Noninertial Reference Frames

NASA Astrophysics Data System (ADS)

Rodriguez, Leo; St. Germaine-Fuller, James; Wickramasekara, Sujeev

2015-03-01

We study Newton-Cartan gravity under transformations into all noninertial, nonrelativistic reference frames. These transformations form an infinite dimensional Lie group, called the Galilean line group, which contains as a subgroup the Galilei group. The fictitious forces of noninertial reference frames are encoded in the Cartan connection transformed under the Galilean line group. These fictitious forces, which are coordinate effects, do not contribute to the Ricci tensor. Only the 00-component of the Ricci tensor is non-zero and equals (4 π times) the matter density in all reference frames. While the Ricci field equation and Gauss' law are fulfilled by the physical matter density in inertial and linearly accelerating reference frames, in rotating reference frames Gauss' law holds for an effective mass density that differs from the physical matter density. This effective density has its origin in the simulated magnetic field of rotating frames, highlighting a striking difference between linearly and rotationally accelerating frames. The equations governing the simulated fields have the same form as Maxwell's equations, a surprising result given that these equations obey special relativity (and U (1) -gauge symmetry), rather than Galilean symmetry. This work was supported in part by the HHMI Undergraduate Science Education Award 52006298 and the Grinnell College Academic Affairs' CSFS and MAP programs.

A numerical investigation into the ability of the Poisson PDE to extract the mass-density from land-based gravity data: A case study of salt diapirs in the north coast of the Persian Gulf

NASA Astrophysics Data System (ADS)

AllahTavakoli, Yahya; Safari, Abdolreza

2017-08-01

This paper is counted as a numerical investigation into the capability of Poisson's Partial Differential Equation (PDE) at Earth's surface to extract the near-surface mass-density from land-based gravity data. For this purpose, first it focuses on approximating the gradient tensor of Earth's gravitational potential by means of land-based gravity data. Then, based on the concepts of both the gradient tensor and Poisson's PDE at the Earth's surface, certain formulae are proposed for the mass-density determination. Furthermore, this paper shows how the generalized Tikhonov regularization strategy can be used for enhancing the efficiency of the proposed approach. Finally, in a real case study, the formulae are applied to 6350 gravity stations located within a part of the north coast of the Persian Gulf. The case study numerically indicates that the proposed formulae, provided by Poisson's PDE, has the ability to convert land-based gravity data into the terrain mass-density which has been used for depicting areas of salt diapirs in the region of the case study.

Pryce-Hoyle Tensor in a Combined Einstein-Cartan-Brans-Dicke Model

NASA Astrophysics Data System (ADS)

Berman, Marcelo Samuel

2009-03-01

In addition to introducing matter injection through a scalar field determined by Pryce-Hoyle tensor, we also combine it with a BCDE (Brans-Dicke-Einstein-Cartan) theory with lambda-term developed earlier by Berman (Astrophys. Space Sci. 314:79-82, 2008), for inflationary scenario. It involves a variable cosmological constant, which decreases with time, jointly with energy density, cosmic pressure, shear, vorticity, and Hubble’s parameter, while the scale factor, total spin and scalar field increase exponentially. The post-inflationary fluid resembles a perfect one, though total spin grows, but not the angular speed (Berman, in Astrophys. Space Sci. 312:275, 2007). The Pryce-Hoyle tensor, which can measured by the number of injected particles per unit proper volume and time, as well as shear and vorticity, can be neglected in the aftermath of inflation (“no-hair”).

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity

NASA Astrophysics Data System (ADS)

Song, Chenchen; Martínez, Todd J.

2016-05-01

We present a tensor hypercontracted (THC) scaled opposite spin second order Møller-Plesset perturbation theory (SOS-MP2) method. By using THC, we reduce the formal scaling of SOS-MP2 with respect to molecular size from quartic to cubic. We achieve further efficiency by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs) to accelerate integral construction and matrix multiplication. The practical scaling of GPU-accelerated atomic orbital-based THC-SOS-MP2 calculations is found to be N2.6 for reference data sets of water clusters and alanine polypeptides containing up to 1600 basis functions. The errors in correlation energy with respect to density-fitting-SOS-MP2 are less than 0.5 kcal/mol for all systems tested (up to 162 atoms).

Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor

PubMed Central

2017-01-01

Constructing functional forms and their corresponding force field parameters for the metal–linker interface of metal–organic frameworks is challenging. We propose fitting these parameters on the elastic tensor, computed from ab initio density functional theory calculations. The advantage of this top-down approach is that it becomes evident if functional forms are missing when components of the elastic tensor are off. As a proof-of-concept, a new flexible force field for MIL-47(V) is derived. Negative thermal expansion is observed and framework flexibility has a negligible effect on adsorption and transport properties for small guest molecules. We believe that this force field parametrization approach can serve as a useful tool for developing accurate flexible force field models that capture the correct mechanical behavior of the full periodic structure. PMID:28661672

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity.

PubMed

Song, Chenchen; Martínez, Todd J

2016-05-07

We present a tensor hypercontracted (THC) scaled opposite spin second order Møller-Plesset perturbation theory (SOS-MP2) method. By using THC, we reduce the formal scaling of SOS-MP2 with respect to molecular size from quartic to cubic. We achieve further efficiency by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs) to accelerate integral construction and matrix multiplication. The practical scaling of GPU-accelerated atomic orbital-based THC-SOS-MP2 calculations is found to be N(2.6) for reference data sets of water clusters and alanine polypeptides containing up to 1600 basis functions. The errors in correlation energy with respect to density-fitting-SOS-MP2 are less than 0.5 kcal/mol for all systems tested (up to 162 atoms).

In situ study of heavy ion irradiation response of immiscible Cu/Fe multilayers

DOE PAGES

Chen, Youxing; Li, Nan; Bufford, Daniel Charles; ...

2016-04-09

By providing active defect sinks that capture and annihilate radiation induced defect clusters immiscible metallic multilayers with incoherent interfaces can effectively reduce defect density in ion irradiated metals. Although it is anticipated that defect density within the layers should vary as a function of distance to the layer interface, there is, to date, little in situ TEM evidence to validate this hypothesis. In our study monolithic Cu films and Cu/Fe multilayers with individual layer thickness, h, of 100 and 5 nm were subjected to in situ Cu ion irradiation at room temperature to nominally 1 displacement-per-atom inside a transmission electronmore » microscope. Rapid formation and propagation of defect clusters were observed in monolithic Cu, whereas fewer defects with smaller dimensions were generated in Cu/Fe multilayers with smaller h. Moreover, in situ video shows that the cumulative defect density in Cu/Fe 100 nm multilayers indeed varies, as a function of distance to the layer interfaces, supporting a long postulated hypothesis.« less

Nano-size defects in arsenic-implanted HgCdTe films: a HRTEM study

NASA Astrophysics Data System (ADS)

Bonchyk, O. Yu.; Savytskyy, H. V.; Swiatek, Z.; Morgiel, Y.; Izhnin, I. I.; Voitsekhovskii, A. V.; Korotaev, A. G.; Mynbaev, K. D.; Fitsych, O. I.; Varavin, V. S.; Dvoretsky, S. A.; Marin, D. V.; Yakushev, M. V.

2018-02-01

Radiation damage and its transformation under annealing were studied with bright-field and high-resolution transmission electron microscopy for arsenic-implanted HgCdTe films with graded-gap surface layers. In addition to typical highly defective layers in as-implanted material, a 50 nm-thick sub-surface layer with very low defect density was observed. The main defects in other layers after implantation were dislocation loops, yet after arsenic activation annealing, the dominating defects were single dislocations. Transport (from depth to surface), transformation and annihilation of radiation-induced defects were observed as a result of annealing, with the depth with the maximum defect density decreasing from 110 to 40 nm.

Growth Method-Dependent and Defect Density-Oriented Structural, Optical, Conductive, and Physical Properties of Solution-Grown ZnO Nanostructures.

PubMed

Rana, Abu Ul Hassan Sarwar; Lee, Ji Young; Shahid, Areej; Kim, Hyun-Seok

2017-09-10

It is time for industry to pay a serious heed to the application and quality-dependent research on the most important solution growth methods for ZnO, namely, aqueous chemical growth (ACG) and microwave-assisted growth (MAG) methods. This study proffers a critical analysis on how the defect density and formation behavior of ZnO nanostructures (ZNSs) are growth method-dependent. Both antithetical and facile methods are exploited to control the ZnO defect density and the growth mechanism. In this context, the growth of ZnO nanorods (ZNRs), nanoflowers, and nanotubes (ZNTs) are considered. The aforementioned growth methods directly stimulate the nanostructure crystal growth and, depending upon the defect density, ZNSs show different trends in structural, optical, etching, and conductive properties. The defect density of MAG ZNRs is the least because of an ample amount of thermal energy catered by high-power microwaves to the atoms to grow on appropriate crystallographic planes, which is not the case in faulty convective ACG ZNSs. Defect-centric etching of ZNRs into ZNTs is also probed and methodological constraints are proposed. ZNS optical properties are different in the visible region, which are quite peculiar, but outstanding for ZNRs. Hall effect measurements illustrate incongruent conductive trends in both samples.

Quantum description of a field in macroscopic electrodynamics and photon properties in transparent media

NASA Astrophysics Data System (ADS)

Toptygin, I. N.

2017-12-01

Applying a quantum mechanical treatment to a high-frequency macroscopic electromagnetic field and radiative phenomena in a medium, we construct quantum operators for energy-momentum tensor components in dispersive media and find their eigenvalues, which are different in the Minkowski and Abraham representations. It is shown that the photon momentum in a medium resulting from the quantization of the vector potential differs from that defined from Abraham’s symmetric energy-momentum-tensor but is equal to the momentum defined from the Minkowski tensor. A similar result is obtained by calculating the intrinsic angular momentum (spin) of an electro-magnetic field in the medium. Only the Minkowski tensor leads to the experimentally confirmed spin values that are multiples of ħ, providing the grounds for choosing the Minkowski representation as the proper form for the momentum density of a transverse electromagnetic field in a transparent medium, in both classical and quantum descriptions of the field. The Abraham representation is unsuitable for this purpose and leads to contradictions. The conclusion drawn does not apply to quasistatic and static fields.

Probabilistic-driven oriented Speckle reducing anisotropic diffusion with application to cardiac ultrasonic images.

PubMed

Vegas-Sanchez-Ferrero, G; Aja-Fernandez, S; Martin-Fernandez, M; Frangi, A F; Palencia, C

2010-01-01

A novel anisotropic diffusion filter is proposed in this work with application to cardiac ultrasonic images. It includes probabilistic models which describe the probability density function (PDF) of tissues and adapts the diffusion tensor to the image iteratively. For this purpose, a preliminary study is performed in order to select the probability models that best fit the stastitical behavior of each tissue class in cardiac ultrasonic images. Then, the parameters of the diffusion tensor are defined taking into account the statistical properties of the image at each voxel. When the structure tensor of the probability of belonging to each tissue is included in the diffusion tensor definition, a better boundaries estimates can be obtained instead of calculating directly the boundaries from the image. This is the main contribution of this work. Additionally, the proposed method follows the statistical properties of the image in each iteration. This is considered as a second contribution since state-of-the-art methods suppose that noise or statistical properties of the image do not change during the filter process.

Liouville action as path-integral complexity: from continuous tensor networks to AdS/CFT

NASA Astrophysics Data System (ADS)

Caputa, Pawel; Kundu, Nilay; Miyaji, Masamichi; Takayanagi, Tadashi; Watanabe, Kento

2017-11-01

We propose an optimization procedure for Euclidean path-integrals that evaluate CFT wave functionals in arbitrary dimensions. The optimization is performed by minimizing certain functional, which can be interpreted as a measure of computational complexity, with respect to background metrics for the path-integrals. In two dimensional CFTs, this functional is given by the Liouville action. We also formulate the optimization for higher dimensional CFTs and, in various examples, find that the optimized hyperbolic metrics coincide with the time slices of expected gravity duals. Moreover, if we optimize a reduced density matrix, the geometry becomes two copies of the entanglement wedge and reproduces the holographic entanglement entropy. Our approach resembles a continuous tensor network renormalization and provides a concrete realization of the proposed interpretation of AdS/CFT as tensor networks. The present paper is an extended version of our earlier report arXiv:1703.00456 and includes many new results such as evaluations of complexity functionals, energy stress tensor, higher dimensional extensions and time evolutions of thermofield double states.

Casimir forces on a bi-anisotropic absorbing magneto-dielectric slab between two parallel conducting plates

NASA Astrophysics Data System (ADS)

Amooshahi, Majid; Shoughi, Ali

2018-05-01

A fully canonical quantization of electromagnetic field in the presence of a bi-anisotropic absorbing magneto-dielectric slab is demonstrated. The electric and the magnetic polarization densities of the magneto-dielectric slab are defined in terms of the dynamical variables modeling the slab and the coupling tensors that couple the electromagnetic field to the slab. The four susceptibility tensors of the bi-anisotropic magneto-dielectric slab are expressed in terms of the coupling tensors that couple an electromagnetic field to the slab. It is shown that the four susceptibility tensors of the bi-anisotropic magneto-dielectric slab satisfy Kramers-Kronig relations. The Maxwell’s equations are exactly solved in the presence of the bi-anisotropic magneto-dielectric slab. The tangential and the normal components of the Casimir forces exerted on the bi-anisotropic magnet-dielectric slab exactly are calculated in the vacuum state and thermal state of the total system. It is shown that the tangential components of the Casimir forces vanish when the bi-anisotropic slab is converted to an isotropic slab.

Defect-engineered graphene chemical sensors with ultrahigh sensitivity.

PubMed

Lee, Geonyeop; Yang, Gwangseok; Cho, Ara; Han, Jeong Woo; Kim, Jihyun

2016-05-25

We report defect-engineered graphene chemical sensors with ultrahigh sensitivity (e.g., 33% improvement in NO2 sensing and 614% improvement in NH3 sensing). A conventional reactive ion etching system was used to introduce the defects in a controlled manner. The sensitivity of graphene-based chemical sensors increased with increasing defect density until the vacancy-dominant region was reached. In addition, the mechanism of gas sensing was systematically investigated via experiments and density functional theory calculations, which indicated that the vacancy defect is a major contributing factor to the enhanced sensitivity. This study revealed that defect engineering in graphene has significant potential for fabricating ultra-sensitive graphene chemical sensors.

Tensor form factor for the D → π(K) transitions with Twisted Mass fermions.

NASA Astrophysics Data System (ADS)

Lubicz, Vittorio; Riggio, Lorenzo; Salerno, Giorgio; Simula, Silvano; Tarantino, Cecilia

2018-03-01

We present a preliminary lattice calculation of the D → π and D → K tensor form factors fT (q2) as a function of the squared 4-momentum transfer q2. ETMC recently computed the vector and scalar form factors f+(q2) and f0(q2) describing D → π(K)lv semileptonic decays analyzing the vector current and the scalar density. The study of the weak tensor current, which is directly related to the tensor form factor, completes the set of hadronic matrix element regulating the transition between these two pseudoscalar mesons within and beyond the Standard Model where a non-zero tensor coupling is possible. Our analysis is based on the gauge configurations produced by the European Twisted Mass Collaboration with Nf = 2 + 1 + 1 flavors of dynamical quarks. We simulated at three different values of the lattice spacing and with pion masses as small as 210 MeV and with the valence heavy quark in the mass range from ≃ 0.7 mc to ≃ 1.2mc. The matrix element of the tensor current are determined for a plethora of kinematical conditions in which parent and child mesons are either moving or at rest. As for the vector and scalar form factors, Lorentz symmetry breaking due to hypercubic effects is clearly observed in the data. We will present preliminary results on the removal of such hypercubic lattice effects.

Experimental evaluation of electrical conductivity imaging of anisotropic brain tissues using a combination of diffusion tensor imaging and magnetic resonance electrical impedance tomography

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

Sajib, Saurav Z. K.; Jeong, Woo Chul; Oh, Tong In

Anisotropy of biological tissues is a low-frequency phenomenon that is associated with the function and structure of cell membranes. Imaging of anisotropic conductivity has potential for the analysis of interactions between electromagnetic fields and biological systems, such as the prediction of current pathways in electrical stimulation therapy. To improve application to the clinical environment, precise approaches are required to understand the exact responses inside the human body subjected to the stimulated currents. In this study, we experimentally evaluate the anisotropic conductivity tensor distribution of canine brain tissues, using a recently developed diffusion tensor-magnetic resonance electrical impedance tomography method. At lowmore » frequency, electrical conductivity of the biological tissues can be expressed as a product of the mobility and concentration of ions in the extracellular space. From diffusion tensor images of the brain, we can obtain directional information on diffusive movements of water molecules, which correspond to the mobility of ions. The position dependent scale factor, which provides information on ion concentration, was successfully calculated from the magnetic flux density, to obtain the equivalent conductivity tensor. By combining the information from both techniques, we can finally reconstruct the anisotropic conductivity tensor images of brain tissues. The reconstructed conductivity images better demonstrate the enhanced signal intensity in strongly anisotropic brain regions, compared with those resulting from previous methods using a global scale factor.« less

Quantification of Valleys of Randomly Textured Substrates as a Function of Opening Angle: Correlation to the Defect Density in Intrinsic nc-Si:H.

PubMed

Kim, Do Yun; Hänni, Simon; Schüttauf, Jan-Willem; van Swaaij, René A C M M; Zeman, Miro

2016-08-17

Optical and electrical properties of hydrogenated nanocrystalline silicon (nc-Si:H) solar cells are strongly influenced by the morphology of underlying substrates. By texturing the substrates, the photogenerated current of nc-Si:H solar cells can increase due to enhanced light scattering. These textured substrates are, however, often incompatible with defect-less nc-Si:H growth resulting in lower Voc and FF. In this study we investigate the correlation between the substrate morphology, the nc-Si:H solar-cell performance, and the defect density in the intrinsic layer of the solar cells (i-nc-Si:H). Statistical surface parameters representing the substrate morphology do not show a strong correlation with the solar-cell parameters. Thus, we first quantify the line density of potentially defective valleys of randomly textured ZnO substrates where the opening angle is smaller than 130° (ρ<130). This ρ<130 is subsequently compared with the solar-cell performance and the defect density of i-nc-Si:H (ρdefect), which is obtained by fitting external photovoltaic parameters from experimental results and simulations. We confirm that when ρ<130 increases the Voc and FF significantly drops. It is also observed that ρdefect increases following a power law dependence of ρ<130. This result is attributed to more frequently formed defective regions for substrates having higher ρ<130.

Decline in snail abundance due to soil acidification causes eggshell defects in forest passerines.

PubMed

Graveland, J; van der Wal, R

1996-02-01

On poor soils in the Netherlands an increasing number of great tits, Parus major, and of other forest passerines produce eggs with defective shells and have low reproductive success as a result of calcium deficiency. A similar increase in eggshell defects has been observed in Germany and Sweden. Snail shells are the main calcium source for tits in forests where defective eggshells do not occur, but are very little taken in forests where tits often have eggshell defects. We investigated whether a decrease in snail abundance on poor soils could be responsible for the decline in eggshell quality, and if so, what caused this decrease. Snail density in forests where tits have eggshell defects was much lower than in forests where tits do not have such defects. Snail density correlated with the calcium content and to a lesser extent with pH of the litter layer. Liming of a calciumpoor forest soil with few snails resulted in snail densities comparable to those on calcium-rich soils after 4 years. Snail density has declined on calcium-poor soils over the last two decades, but not on calcium-rich soils. Acid deposition has caused a decline of soil calcium on poor soils. We conclude, therefore, that anthropogenic acidification has caused a decline in snail populations, resulting in an increase in eggshell defects in birds in forests on poor soils.

Hydrodynamical model of anisotropic, polarized turbulent superfluids. I: constraints for the fluxes

NASA Astrophysics Data System (ADS)

Mongiovì, Maria Stella; Restuccia, Liliana

2018-02-01

This work is the first of a series of papers devoted to the study of the influence of the anisotropy and polarization of the tangle of quantized vortex lines in superfluid turbulence. A thermodynamical model of inhomogeneous superfluid turbulence previously formulated is here extended, to take into consideration also these effects. The model chooses as thermodynamic state vector the density, the velocity, the energy density, the heat flux, and a complete vorticity tensor field, including its symmetric traceless part and its antisymmetric part. The relations which constrain the constitutive quantities are deduced from the second principle of thermodynamics using the Liu procedure. The results show that the presence of anisotropy and polarization in the vortex tangle affects in a substantial way the dynamics of the heat flux, and allow us to give a physical interpretation of the vorticity tensor here introduced, and to better describe the internal structure of a turbulent superfluid.

High Efficiency, Low Distortion 3D Diffusion Tensor Imaging with Variable Density Spiral Fast Spin Echoes (3D DW VDS RARE)

PubMed Central

Frank, Lawrence R.; Jung, Youngkyoo; Inati, Souheil; Tyszka, J. Michael; Wong, Eric C.

2009-01-01

We present an acquisition and reconstruction method designed to acquire high resolution 3D fast spin echo diffusion tensor images while mitigating the major sources of artifacts in DTI - field distortions, eddy currents and motion. The resulting images, being 3D, are of high SNR, and being fast spin echoes, exhibit greatly reduced field distortions. This sequence utilizes variable density spiral acquisition gradients, which allow for the implementation of a self-navigation scheme by which both eddy current and motion artifacts are removed. The result is that high resolution 3D DTI images are produced without the need for eddy current compensating gradients or B0 field correction. In addition, a novel method for fast and accurate reconstruction of the non-Cartesian data is employed. Results are demonstrated in the brains of normal human volunteers. PMID:19778618

3D inversion of full gravity gradient tensor data in spherical coordinate system using local north-oriented frame

NASA Astrophysics Data System (ADS)

Zhang, Yi; Wu, Yulong; Yan, Jianguo; Wang, Haoran; Rodriguez, J. Alexis P.; Qiu, Yue

2018-04-01

In this paper, we propose an inverse method for full gravity gradient tensor data in the spherical coordinate system. As opposed to the traditional gravity inversion in the Cartesian coordinate system, our proposed method takes the curvature of the Earth, the Moon, or other planets into account, using tesseroid bodies to produce gravity gradient effects in forward modeling. We used both synthetic and observed datasets to test the stability and validity of the proposed method. Our results using synthetic gravity data show that our new method predicts the depth of the density anomalous body efficiently and accurately. Using observed gravity data for the Mare Smythii area on the moon, the density distribution of the crust in this area reveals its geological structure. These results validate the proposed method and potential application for large area data inversion of planetary geological structures.[Figure not available: see fulltext.

Nuclear spin relaxation due to chemical shift anisotropy of gas-phase 129Xe.

PubMed

Hanni, Matti; Lantto, Perttu; Vaara, Juha

2011-08-14

Nuclear spin relaxation provides detailed dynamical information on molecular systems and materials. Here, first-principles modeling of the chemical shift anisotropy (CSA) relaxation time for the prototypic monoatomic (129)Xe gas is carried out, both complementing and predicting the results of NMR measurements. Our approach is based on molecular dynamics simulations combined with pre-parametrized ab initio binary nuclear shielding tensors, an "NMR force field". By using the Redfield relaxation formalism, the simulated CSA time correlation functions lead to spectral density functions that, for the first time, quantitatively determine the experimental spin-lattice relaxation times T(1). The quality requirements on both the Xe-Xe interaction potential and binary shielding tensor are investigated in the context of CSA T(1). Persistent dimers Xe(2) are found to be responsible for the CSA relaxation mechanism in the low-density limit of the gas, completely in line with the earlier experimental findings.

Skyrme density functional description of the double magic 78Ni nucleus

NASA Astrophysics Data System (ADS)

Brink, D. M.; Stancu, Fl.

2018-06-01

We calculate the single-particle spectrum of the double magic nucleus 78Ni in a Hartree-Fock approach using the Skyrme density-dependent effective interaction containing central, spin-orbit, and tensor parts. We show that the tensor part has an important effect on the spin-orbit splitting of the proton 1 f orbit that may explain the survival of magicity so far from the stability valley. We confirm the inversion of the 1 f 5 /2 and 2 p 3 /2 levels at the neutron number 48 in the Ni isotopic chain expected from previous Monte Carlo shell-model calculations and supported by experimental observation.

Quantum transport in antidot arrays in magnetic fields

NASA Astrophysics Data System (ADS)

Ishizaka, Satoshi; Nihey, Fumiyuki; Nakamura, Kazuo; Sone, Jun' Ichi; Ando, Tsuneya

1995-04-01

Transport in antidot arrays in magnetic fields is studied numerically. We calculate the density of states and conductivity tensor by the self-consistent Born approximation. Although peak positions of the density of states agree well with the quantization condition for several short periodic orbits, the behavior of the conductivity tensor is very complicated. Coupling among the periodic orbits causes an oscillation in the Hall conductivity in magnetic fields around the localized peak. In low magnetic fields, the skipping orbit, which runs from an antidot to its neighboring antidot, plays a crucial role for diagonal conductivity, and its coupling with the periodic orbits causes an oscillation in the diagonal conductivity. The resulting magnetoresistance oscillates with a period near one magnetic flux quantum as observed in recent experiments. Furthermore, the oscillation due to the manifestation of Hofstadter's butterfly is present in both the diagonal conductivity and the Hall conductivity.

Deterministic Role of Collision Cascade Density in Radiation Defect Dynamics in Si

NASA Astrophysics Data System (ADS)

Wallace, J. B.; Aji, L. B. Bayu; Shao, L.; Kucheyev, S. O.

2018-05-01

The formation of stable radiation damage in solids often proceeds via complex dynamic annealing (DA) processes, involving point defect migration and interaction. The dependence of DA on irradiation conditions remains poorly understood even for Si. Here, we use a pulsed ion beam method to study defect interaction dynamics in Si bombarded in the temperature range from ˜-30 ° C to 210 °C with ions in a wide range of masses, from Ne to Xe, creating collision cascades with different densities. We demonstrate that the complexity of the influence of irradiation conditions on defect dynamics can be reduced to a deterministic effect of a single parameter, the average cascade density, calculated by taking into account the fractal nature of collision cascades. For each ion species, the DA rate exhibits two well-defined Arrhenius regions where different DA mechanisms dominate. These two regions intersect at a critical temperature, which depends linearly on the cascade density. The low-temperature DA regime is characterized by an activation energy of ˜0.1 eV , independent of the cascade density. The high-temperature regime, however, exhibits a change in the dominant DA process for cascade densities above ˜0.04 at.%, evidenced by an increase in the activation energy. These results clearly demonstrate a crucial role of the collision cascade density and can be used to predict radiation defect dynamics in Si.

Deterministic Role of Collision Cascade Density in Radiation Defect Dynamics in Si.

PubMed

Wallace, J B; Aji, L B Bayu; Shao, L; Kucheyev, S O

2018-05-25

The formation of stable radiation damage in solids often proceeds via complex dynamic annealing (DA) processes, involving point defect migration and interaction. The dependence of DA on irradiation conditions remains poorly understood even for Si. Here, we use a pulsed ion beam method to study defect interaction dynamics in Si bombarded in the temperature range from ∼-30 °C to 210 °C with ions in a wide range of masses, from Ne to Xe, creating collision cascades with different densities. We demonstrate that the complexity of the influence of irradiation conditions on defect dynamics can be reduced to a deterministic effect of a single parameter, the average cascade density, calculated by taking into account the fractal nature of collision cascades. For each ion species, the DA rate exhibits two well-defined Arrhenius regions where different DA mechanisms dominate. These two regions intersect at a critical temperature, which depends linearly on the cascade density. The low-temperature DA regime is characterized by an activation energy of ∼0.1  eV, independent of the cascade density. The high-temperature regime, however, exhibits a change in the dominant DA process for cascade densities above ∼0.04 at.%, evidenced by an increase in the activation energy. These results clearly demonstrate a crucial role of the collision cascade density and can be used to predict radiation defect dynamics in Si.

Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX₃, X = F, Cl, Br, I.

PubMed

Moncho, Salvador; Autschbach, Jochen

2010-12-01

The NMR nuclear shielding tensors for the series LaX(3), with X = F, Cl, Br and I, have been computed using two-component relativistic density functional theory based on the zeroth-order regular approximation (ZORA). A detailed analysis of the inverse halogen dependence (IHD) of the La shielding was performed via decomposition of the shielding tensor elements into contributions from localized and delocalized molecular orbitals. Both spin-orbit and paramagnetic shielding terms are important, with the paramagnetic terms being dominant. Major contributions to the IHD can be attributed to the La-X bonding orbitals, as well as to trends associated with the La core and halogen lone pair orbitals, the latter being related to X-La π donation. An 'orbital rotation' model for the in-plane π acceptor f orbital of La helps to rationalize the significant magnitude of deshielding associated with the in-plane π donation. The IHD goes along with a large increase in the shielding tensor anisotropy as X becomes heavier, which can be associated with trends for the covalency of the La-X bonds, with a particularly effective transfer of spin-orbit coupling induced spin density from iodine to La in LaI(3). Copyright © 2010 John Wiley & Sons, Ltd.

f( R, L m ) gravity

NASA Astrophysics Data System (ADS)

Harko, Tiberiu; Lobo, Francisco S. N.

2010-11-01

We generalize the f( R) type gravity models by assuming that the gravitational Lagrangian is given by an arbitrary function of the Ricci scalar R and of the matter Lagrangian L m . We obtain the gravitational field equations in the metric formalism, as well as the equations of motion for test particles, which follow from the covariant divergence of the energy-momentum tensor. The equations of motion for test particles can also be derived from a variational principle in the particular case in which the Lagrangian density of the matter is an arbitrary function of the energy density of the matter only. Generally, the motion is non-geodesic, and it takes place in the presence of an extra force orthogonal to the four-velocity. The Newtonian limit of the equation of motion is also considered, and a procedure for obtaining the energy-momentum tensor of the matter is presented. The gravitational field equations and the equations of motion for a particular model in which the action of the gravitational field has an exponential dependence on the standard general relativistic Hilbert-Einstein Lagrange density are also derived.

Effect of anisotropy on defect mode peculiarities in chiral liquid crystals

NASA Astrophysics Data System (ADS)

Gevorgyan, A. H.; Oganesyan, K. B.

2018-01-01

The effect of anisotropy on defect mode peculiarities in cholesteric liquid crystals is investigated. The light transmission through the cholesteric liquid crystal layer with an anisotropic layer defect inside is solved by Ambartsumian’s layer addition modified method. Two cases are considered. In the first case, it is assumed that the defect layer is non-absorbing, and the effect of refraction anisotropy on the reflection, relative photonic density of states and the total field intensity produced in the defect layer are studied. In the second case, the defect layer is assumed to be isotropic for refraction and anisotropic for absorption, and the influence of defect layer absorption anisotropy on reflection, absorption, relative photonic density of states and the total field intensity produced in the defect layer are investigated.

IR-LTS a powerful non-invasive tool to observe crystal defects in as-grown silicon, after device processing, and in heteroepitaxial layers

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

Kissinger, G.; Richter, H.; Vanhellemont, J.

1996-12-01

One of the main advantages of infrared light scattering tomography (IR-LST) is the wide range of defect densities that can be studied using this technique. As-grown defects of low density and very small size as well as oxygen precipitation related defects that appear in densities up to some 1010 cm{sup -3} can be observed. As-grown wafers with a {open_quotes}stacking fault ring{close_quotes} were investigated in order to correlate the defects observed by IR-LST with the results of Secco etching and alcaline cleaning solution (SC1) treatment revealing flow pattern defects (FPDs) and crystal originated particles (COPs), respectively. These wafers were studied aftermore » a wet oxidation at 1100{degrees}C for 100 min. In processed CZ silicon wafers it was possible to identify stacking faults and prismatic punching systems directly from the IR-LST image. Brewster angle illumination is a special mode to reveal defects in epitaxial layers in a non-destructive way. Misfit dislocations in the interface between a Ge{sub 0.92}Si{sub 0.08} layer and a silicon substrate were studied using this mode that allows to observe very low dislocation densities.« less

Inflationary tensor fossils in large-scale structure

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

Dimastrogiovanni, Emanuela; Fasiello, Matteo; Jeong, Donghui

Inflation models make specific predictions for a tensor-scalar-scalar three-point correlation, or bispectrum, between one gravitational-wave (tensor) mode and two density-perturbation (scalar) modes. This tensor-scalar-scalar correlation leads to a local power quadrupole, an apparent departure from statistical isotropy in our Universe, as well as characteristic four-point correlations in the current mass distribution in the Universe. So far, the predictions for these observables have been worked out only for single-clock models in which certain consistency conditions between the tensor-scalar-scalar correlation and tensor and scalar power spectra are satisfied. Here we review the requirements on inflation models for these consistency conditions to bemore » satisfied. We then consider several examples of inflation models, such as non-attractor and solid-inflation models, in which these conditions are put to the test. In solid inflation the simplest consistency conditions are already violated whilst in the non-attractor model we find that, contrary to the standard scenario, the tensor-scalar-scalar correlator probes directly relevant model-dependent information. We work out the predictions for observables in these models. For non-attractor inflation we find an apparent local quadrupolar departure from statistical isotropy in large-scale structure but that this power quadrupole decreases very rapidly at smaller scales. The consistency of the CMB quadrupole with statistical isotropy then constrains the distance scale that corresponds to the transition from the non-attractor to attractor phase of inflation to be larger than the currently observable horizon. Solid inflation predicts clustering fossils signatures in the current galaxy distribution that may be large enough to be detectable with forthcoming, and possibly even current, galaxy surveys.« less

Timescales of isotropic and anisotropic cluster collapse

NASA Astrophysics Data System (ADS)

Bartelmann, M.; Ehlers, J.; Schneider, P.

1993-12-01

From a simple estimate for the formation time of galaxy clusters, Richstone et al. have recently concluded that the evidence for non-virialized structures in a large fraction of observed clusters points towards a high value for the cosmological density parameter Omega0. This conclusion was based on a study of the spherical collapse of density perturbations, assumed to follow a Gaussian probability distribution. In this paper, we extend their treatment in several respects: first, we argue that the collapse does not start from a comoving motion of the perturbation, but that the continuity equation requires an initial velocity perturbation directly related to the density perturbation. This requirement modifies the initial condition for the evolution equation and has the effect that the collapse proceeds faster than in the case where the initial velocity perturbation is set to zero; the timescale is reduced by a factor of up to approximately equal 0.5. Our results thus strengthens the conclusion of Richstone et al. for a high Omega0. In addition, we study the collapse of density fluctuations in the frame of the Zel'dovich approximation, using as starting condition the analytically known probability distribution of the eigenvalues of the deformation tensor, which depends only on the (Gaussian) width of the perturbation spectrum. Finally, we consider the anisotropic collapse of density perturbations dynamically, again with initial conditions drawn from the probability distribution of the deformation tensor. We find that in both cases of anisotropic collapse, in the Zel'dovich approximation and in the dynamical calculations, the resulting distribution of collapse times agrees remarkably well with the results from spherical collapse. We discuss this agreement and conclude that it is mainly due to the properties of the probability distribution for the eigenvalues of the Zel'dovich deformation tensor. Hence, the conclusions of Richstone et al. on the value of Omega0 can be verified and strengthened, even if a more general approach to the collapse of density perturbations is employed. A simple analytic formula for the cluster redshift distribution in an Einstein-deSitter universe is derived.

Effect of morphology and defect density on electron transfer of electrochemically reduced graphene oxide

NASA Astrophysics Data System (ADS)

Zhang, Yan; Hao, Huilian; Wang, Linlin

2016-12-01

Electrochemically reduced graphene oxide (ERGO) is widely used to construct electrochemical sensors. Understanding the electron transfer behavior of ERGO is essential for its electrode material applications. In this paper, different morphologies of ERGO were prepared via two different methods. Compared to ERGO/GCEs prepared by electrochemical reduction of pre-deposited GO, more exposed edge planes of ERGO are observed on the surface of ERGO-GCE that was constructed by electrophoretic deposition of GO. The defect densities of ERGO were controlled by tuning the mass or concentration of GO. The electron transfer kinetics (k0) of GCE with different ERGOs was comparatively investigated. Owing to increased surface areas and decreased defect density, the k0 values of ERGO/GCE initially increase and then decrease with incrementing of GO mass. When the morphology and surface real areas of ERGO-GCE are the same, an increased defect density induces an accelerated electron transfer rate. k0 valuesof ERGO-GCEs are about 1 order of magnitude higher than those of ERGO/GCEs due to the difference in the amount of edge planes. This work demonstrates that both defect densities and edge planes of ERGO play crucial roles in electron transfer kinetics.

Calculation of nuclear spin-spin coupling constants using frozen density embedding

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

Götz, Andreas W., E-mail: agoetz@sdsc.edu; Autschbach, Jochen; Visscher, Lucas, E-mail: visscher@chem.vu.nl

2014-03-14

We present a method for a subsystem-based calculation of indirect nuclear spin-spin coupling tensors within the framework of current-spin-density-functional theory. Our approach is based on the frozen-density embedding scheme within density-functional theory and extends a previously reported subsystem-based approach for the calculation of nuclear magnetic resonance shielding tensors to magnetic fields which couple not only to orbital but also spin degrees of freedom. This leads to a formulation in which the electron density, the induced paramagnetic current, and the induced spin-magnetization density are calculated separately for the individual subsystems. This is particularly useful for the inclusion of environmental effects inmore » the calculation of nuclear spin-spin coupling constants. Neglecting the induced paramagnetic current and spin-magnetization density in the environment due to the magnetic moments of the coupled nuclei leads to a very efficient method in which the computationally expensive response calculation has to be performed only for the subsystem of interest. We show that this approach leads to very good results for the calculation of solvent-induced shifts of nuclear spin-spin coupling constants in hydrogen-bonded systems. Also for systems with stronger interactions, frozen-density embedding performs remarkably well, given the approximate nature of currently available functionals for the non-additive kinetic energy. As an example we show results for methylmercury halides which exhibit an exceptionally large shift of the one-bond coupling constants between {sup 199}Hg and {sup 13}C upon coordination of dimethylsulfoxide solvent molecules.« less

Distribution function of random strains in an elastically anisotropic continuum and defect strengths of T m3 + impurity ions in crystals with zircon structure

NASA Astrophysics Data System (ADS)

Malkin, B. Z.; Abishev, N. M.; Baibekov, E. I.; Pytalev, D. S.; Boldyrev, K. N.; Popova, M. N.; Bettinelli, M.

2017-07-01

We construct a distribution function of the strain-tensor components induced by point defects in an elastically anisotropic continuum, which can be used to account quantitatively for many effects observed in different branches of condensed matter physics. Parameters of the derived six-dimensional generalized Lorentz distribution are expressed through the integrals computed over the array of strains. The distribution functions for the cubic diamond and elpasolite crystals and tetragonal crystals with the zircon and scheelite structures are presented. Our theoretical approach is supported by a successful modeling of specific line shapes of singlet-doublet transitions of the T m3 + ions doped into AB O4 (A =Y , Lu; B =P , V) crystals with zircon structure, observed in high-resolution optical spectra. The values of the defect strengths of impurity T m3 + ions in the oxygen surroundings, obtained as a result of this modeling, can be used in future studies of random strains in different rare-earth oxides.

Application of finite elements heterogeneous multi-scale method to eddy currents non destructive testing of carbon composites material

NASA Astrophysics Data System (ADS)

Khebbab, Mohamed; Feliachi, Mouloud; El Hadi Latreche, Mohamed

2018-03-01

In this present paper, a simulation of eddy current non-destructive testing (EC NDT) on unidirectional carbon fiber reinforced polymer is performed; for this magneto-dynamic formulation in term of magnetic vector potential is solved using finite element heterogeneous multi-scale method (FE HMM). FE HMM has as goal to compute the homogenized solution without calculating the homogenized tensor explicitly, the solution is based only on the physical characteristic known in micro domain. This feature is well adapted to EC NDT to evaluate defect in carbon composite material in microscopic scale, where the defect detection is performed by coil impedance measurement; the measurement value is intimately linked to material characteristic in microscopic level. Based on this, our model can handle different defects such as: cracks, inclusion, internal electrical conductivity changes, heterogeneities, etc. The simulation results were compared with the solution obtained with homogenized material using mixture law, a good agreement was found.

de Sitter space as a tensor network: Cosmic no-hair, complementarity, and complexity

NASA Astrophysics Data System (ADS)

Bao, Ning; Cao, ChunJun; Carroll, Sean M.; Chatwin-Davies, Aidan

2017-12-01

We investigate the proposed connection between de Sitter spacetime and the multiscale entanglement renormalization ansatz (MERA) tensor network, and ask what can be learned via such a construction. We show that the quantum state obeys a cosmic no-hair theorem: the reduced density operator describing a causal patch of the MERA asymptotes to a fixed point of a quantum channel, just as spacetimes with a positive cosmological constant asymptote to de Sitter space. The MERA is potentially compatible with a weak form of complementarity (local physics only describes single patches at a time, but the overall Hilbert space is infinite dimensional) or, with certain specific modifications to the tensor structure, a strong form (the entire theory describes only a single patch plus its horizon, in a finite-dimensional Hilbert space). We also suggest that de Sitter evolution has an interpretation in terms of circuit complexity, as has been conjectured for anti-de Sitter space.

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity

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

Song, Chenchen; Martínez, Todd J.; SLAC National Accelerator Laboratory, Menlo Park, California 94025

We present a tensor hypercontracted (THC) scaled opposite spin second order Møller-Plesset perturbation theory (SOS-MP2) method. By using THC, we reduce the formal scaling of SOS-MP2 with respect to molecular size from quartic to cubic. We achieve further efficiency by exploiting sparsity in the atomic orbitals and using graphical processing units (GPUs) to accelerate integral construction and matrix multiplication. The practical scaling of GPU-accelerated atomic orbital-based THC-SOS-MP2 calculations is found to be N{sup 2.6} for reference data sets of water clusters and alanine polypeptides containing up to 1600 basis functions. The errors in correlation energy with respect to density-fitting-SOS-MP2 aremore » less than 0.5 kcal/mol for all systems tested (up to 162 atoms).« less

Quantum-metric contribution to the pair mass in spin-orbit-coupled Fermi superfluids

NASA Astrophysics Data System (ADS)

Iskin, M.

2018-03-01

As a measure of the quantum distance between Bloch states in the Hilbert space, the quantum metric was introduced to solid-state physics through the real part of the so-called geometric Fubini-Study tensor, the imaginary part of which corresponds to the Berry curvature measuring the emergent gauge field in momentum space. Here, we first derive the Ginzburg-Landau theory near the critical superfluid transition temperature and then identify and analyze the geometric effects on the effective mass tensor of the Cooper pairs. By showing that the quantum-metric contribution accounts for a sizable fraction of the pair mass in a surprisingly large parameter regime throughout the BCS-Bose-Einstein condensate crossover, we not only reveal the physical origin of its governing role in the superfluid density tensor but also hint at its plausible roles in many other observables.

Conflation: a new type of accelerated expansion

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

Fertig, Angelika; Lehners, Jean-Luc; Mallwitz, Enno

2016-08-31

In the framework of scalar-tensor theories of gravity, we construct a new kind of cosmological model that conflates inflation and ekpyrosis. During a phase of conflation, the universe undergoes accelerated expansion, but with crucial differences compared to ordinary inflation. In particular, the potential energy is negative, which is of interest for supergravity and string theory where both negative potentials and the required scalar-tensor couplings are rather natural. A distinguishing feature of the model is that, for a large parameter range, it does not significantly amplify adiabatic scalar and tensor fluctuations, and in particular does not lead to eternal inflation andmore » the associated infinities. We also show how density fluctuations in accord with current observations may be generated by adding a second scalar field to the model. Conflation may be viewed as complementary to the recently proposed anamorphic universe of Ijjas and Steinhardt.« less

Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors

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

Levashov, V. A.

2016-03-07

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids’ structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectorsmore » of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ{sub 1} ≥ λ{sub 2} ≥ λ{sub 3} ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ{sub 2}/λ{sub 1}) and (λ{sub 3}/λ{sub 2}) are essentially identical to each other in the liquids state. We also found that λ{sub 2} tends to be equal to the geometric average of λ{sub 1} and λ{sub 3}. In our view, correlations between the eigenvalues may represent “the Poisson ratio effect” at the atomic scale.« less

Analysis of structural correlations in a model binary 3D liquid through the eigenvalues and eigenvectors of the atomic stress tensors.

PubMed

Levashov, V A

2016-03-07

It is possible to associate with every atom or molecule in a liquid its own atomic stress tensor. These atomic stress tensors can be used to describe liquids' structures and to investigate the connection between structural and dynamic properties. In particular, atomic stresses allow to address atomic scale correlations relevant to the Green-Kubo expression for viscosity. Previously correlations between the atomic stresses of different atoms were studied using the Cartesian representation of the stress tensors or the representation based on spherical harmonics. In this paper we address structural correlations in a 3D model binary liquid using the eigenvalues and eigenvectors of the atomic stress tensors. This approach allows to interpret correlations relevant to the Green-Kubo expression for viscosity in a simple geometric way. On decrease of temperature the changes in the relevant stress correlation function between different atoms are significantly more pronounced than the changes in the pair density function. We demonstrate that this behaviour originates from the orientational correlations between the eigenvectors of the atomic stress tensors. We also found correlations between the eigenvalues of the same atomic stress tensor. For the studied system, with purely repulsive interactions between the particles, the eigenvalues of every atomic stress tensor are positive and they can be ordered: λ1 ≥ λ2 ≥ λ3 ≥ 0. We found that, for the particles of a given type, the probability distributions of the ratios (λ2/λ1) and (λ3/λ2) are essentially identical to each other in the liquids state. We also found that λ2 tends to be equal to the geometric average of λ1 and λ3. In our view, correlations between the eigenvalues may represent "the Poisson ratio effect" at the atomic scale.

The CiCs(SiI)n Defect in Silicon from a Density Functional Theory Perspective.

PubMed

Christopoulos, Stavros-Richard G; Sgourou, Efstratia N; Vovk, Ruslan V; Chroneos, Alexander; Londos, Charalampos A

2018-04-16

Carbon constitutes a significant defect in silicon (Si) as it can interact with intrinsic point defects and affect the operation of devices. In heavily irradiated Si containing carbon the initially produced carbon interstitial-carbon substitutional (C i C s ) defect can associate with self-interstitials (Si I 's) to form, in the course of irradiation, the C i C s (Si I ) defect and further form larger complexes namely, C i C s (Si I ) n defects, by the sequential trapping of self-interstitials defects. In the present study, we use density functional theory to clarify the structure and energetics of the C i C s (Si I ) n defects. We report that the lowest energy C i C s (Si I ) and C i C s (Si I )₂ defects are strongly bound with -2.77 and -5.30 eV, respectively.

A synchrotron study of defect and strain inhomogeneity in laser-assisted three-dimensionally-printed Ni-based superalloy

DOE PAGES

Li, Yao; Qian, Dan; Xue, Jiawei; ...

2015-11-02

Synchrotron X-ray microdiffraction was employed to investigate the inhomogeneous distribution of defect and residual strain in the transitional region between the dendritic and stray grains in a laser-assisted 3D printed Ni-based superalloy. The dendritic region was found to be under tensile strain transversely to the primary dendrite arm directions. The dendrite edges, where high level of strains and geometrically necessary dislocations were detected, were discerned as low angle grain boundaries. Lastly, high angle grain boundaries were observed in the stray grain region, and the orientation of the strain tensor in this region varied dramatically at the micron scale, in contrastmore » with the more or less homogeneous distribution in the dendritic region.« less

Native defects in Tl 6SI 4: Density functional calculations

DOE PAGES

Shi, Hongliang; Du, Mao -Hua

2015-05-05

In this study, Tl 6SI 4 is a promising room-temperature semiconductor radiation detection material. Here, we report density functional calculations of native defects and dielectric properties of Tl 6SI 4. Formation energies and defect levels of native point defects and defect complexes are calculated. Donor-acceptor defect complexes are shown to be abundant in Tl 6SI 4. High resistivity can be obtained by Fermi level pinning by native donor and acceptor defects. Deep donors that are detrimental to electron transport are identified and methods to mitigate such problem are discussed. Furthermore, we show that mixed ionic-covalent character of Tl 6SI 4more » gives rise to enhanced Born effective charges and large static dielectric constant, which provides effective screening of charged defects and impurities.« less

Hydrogen-related defects in hydrogenated amorphous semiconductors

NASA Astrophysics Data System (ADS)

Jin, Shu; Ley, Lothar

1991-07-01

One of the key steps in the formation of glow-discharge-deposited (GD) a-Si:H or a-Ge:H films by plasma deposition from the gas phase is the elimination of excess hydrogen from the growth surface which is necessary for the cross linking of the Si or Ge network and the reduction of the defect density associated with the hydrogen-rich surface layer. The high defect density (~1018 cm-3) in a growing surface layer can, depending on preparation conditions, be either reduced (to ~1016 cm-3) or be trapped in the bulk upon subsequent growth, as evidenced by a great deal of data. However, little is known about its origin and implication. We have investigated the change in electronic structure related with this process using UHV-evaporated a-Ge as a model system, subjected to thermal hydrogenation, plasma hydrogenation, and various annealing cycles. The density of occupied states in the pseudogap of the a-Ge(:H) surface (probing depth ~50 Å) was determined with total-yield photoelectron spectroscopy. In this way, effects of thermal annealing, hydrogenation, and ion bombarding on the near-surface defect density could be studied. We identify in room-temperature (RT) hydrogenated a-Ge:H another defect at about Ev+0.45 eV in addition to the dangling-bond defect. This defect exists at the initial stage of hydrogen incorporation, decreases upon ~250 °C annealing, and is restored upon RT rehydrogenation. Therefore we suspect that this defect is hydrogen induced and concomitant with the formation of unexpected bondings [both multiply bonded XHx (X=Si or Ge and x=2 and 3) and polyhydride (XH2)n configurations] favored at RT hydrogenation. As a possible candidate we suggest the Ge-H-Ge three-center bond in which one electron is placed in a nonbonding orbital that gives rise to the paramagnetic state in the gap of a-Ge:H observed here. This defect also accounts for the large defect density at the growing surface in the optimized plasma chemical-vapor-deposition process, where the special bonding configurations mentioned above are the predominant species. The formation and annealing of this defect will be discussed.

A new unified theory of electromagnetic and gravitational interactions

NASA Astrophysics Data System (ADS)

Li, Li-Xin

2016-12-01

In this paper we present a new unified theory of electromagnetic and gravitational interactions. By considering a four-dimensional spacetime as a hypersurface embedded in a five-dimensional bulk spacetime, we derive the complete set of field equations in the four-dimensional spacetime from the fivedimensional Einstein field equation. Besides the Einstein field equation in the four-dimensional spacetime, an electromagnetic field equation is obtained: ∇a F ab - ξ R b a A a = -4π J b with ξ = -2, where F ab is the antisymmetric electromagnetic field tensor defined by the potential vector A a , R ab is the Ricci curvature tensor of the hypersurface, and J a is the electric current density vector. The electromagnetic field equation differs from the Einstein-Maxwell equation by a curvature-coupled term ξ R b a A a , whose presence addresses the problem of incompatibility of the Einstein-Maxwell equation with a universe containing a uniformly distributed net charge, as discussed in a previous paper by the author [L.-X. Li, Gen. Relativ. Gravit. 48, 28 (2016)]. Hence, the new unified theory is physically different from Kaluza-Klein theory and its variants in which the Einstein-Maxwell equation is derived. In the four-dimensional Einstein field equation derived in the new theory, the source term includes the stress-energy tensor of electromagnetic fields as well as the stress-energy tensor of other unidentified matter. Under certain conditions the unidentified matter can be interpreted as a cosmological constant in the four-dimensional spacetime. We argue that, the electromagnetic field equation and hence the unified theory presented in this paper can be tested in an environment with a high mass density, e.g., inside a neutron star or a white dwarf, and in the early epoch of the universe.

The effects of intragrain defects on the local photoresponse of polycrystalline silicon solar cells

NASA Astrophysics Data System (ADS)

Inoue, N.; Wilmsen, C. W.; Jones, K. A.

1981-02-01

Intragrain defects in Wacker cast and Monsanto zone-refined polycrystalline silicon materials were investigated using the electron-beam-induced current (EBIC) technique. The EBIC response maps were compared with etch pit, local diffusion length and local photoresponse measurements. It was determined that the Wacker polycrystalline silicon has a much lower density of defects than does the Monsanto polycrystalline silicon and that most of the defects in the Wacker material are not active recombination sites. A correlation was found between the recombination site density, as determined by EBIC, and the local diffusion length. It is shown that a large density of intragrain recombination sites greatly reduces the minority carrier diffusion length and thus can significantly reduce the photoresponse of solar cells.

Effects of the unintentional background concentration, indium composition and defect density on the performance of InGaN p-i-n homojunction solar cells

NASA Astrophysics Data System (ADS)

Wu, Shudong; Cheng, Liwen; Wang, Qiang

2018-07-01

We theoretically investigate the effects of the unintentional background concentration, indium composition and defect density of intrinsic layer (i-layer) on the photovoltaic performance of InGaN p-i-n homojunction solar cells by solving the Poisson and steady-state continuity equations. The built-in electric field and carrier generation rate depend on the position within the i-layer. The collection efficiency, short circuit current density, open circuit voltage, fill factor, and conversion efficiency are found to depend strongly on the background concentration, thickness, indium composition, and defect density of the i-layer. With increasing the background concentration, the maximum thickness of field-bearing i-layer decreases, and the width of depletion region may become even too small to cover the whole i-layer, resulting in a serious decrease of the carrier collection. Some oscillations as a function of indium composition are found in the short circuit current density and conversion efficiency at high indium composition and low defect density due to the interference between the absorbance and the generation rate of carriers. The defect density degrades seriously the overall photovoltaic performance, and its effect on the photovoltaic performance is roughly seven orders of magnitude higher than the previously reported values [Feng et al., J. Appl. Phys. 108 (2010) 093118]. As a result, the high crystalline quality InGaN with high indium composition is a key factor in the device performance of III-nitride based solar cells.

Computer simulation of electrical characteristics of singlewalled carbon nanotube (9,0) with Stone-Wales defect

NASA Astrophysics Data System (ADS)

Sergeyev, D.; Zhanturina, N.

2018-05-01

In the framework of the density functional theory, using the method of nonequilibrium Green's functions and in the local density approximation, the electrical characteristics of different configurations of a single-walled carbon nanotube with Stone-Wales defects are investigated. The calculation is implemented in the Atomistix ToolKit with Virtual NanoLab program. The current-voltage, dI/dV-characteristics and the density of states of the nanostructures under consideration were calculated. It is shown that the nature of the current flowing through defective carbon nanotubes depends on the extent of the Stone-Wales defects. It was found that a carbon nanotube with two consecutively connected Stone-Wales defects at a bias voltage of ± 2.6 V has a negative differential conductivity of -170 μS. The obtained results can be useful for calculations of new promising electronic devices of nanoelectronics based on a carbon nanotube.

Reading data stored in the state of metastable defects in silicon using band-band photoluminescence: Proof of concept and physical limits to the data storage density

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

Rougieux, F. E.; Macdonald, D.

2014-03-24

The state of bistable defects in crystalline silicon such as iron-boron pairs or the boron-oxygen defect can be changed at room temperature. In this letter, we experimentally demonstrate that the chemical state of a group of defects can be changed to represent a bit of information. The state can then be read without direct contact via the intensity of the emitted band-band photoluminescence signal of the group of defects, via their impact on the carrier lifetime. The theoretical limit of the information density is then computed. The information density is shown to be low for two-dimensional storage but significant formore » three-dimensional data storage. Finally, we compute the maximum storage capacity as a function of the lower limit of the photoluminescence detector sensitivity.« less

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.

Lectures on gravitation

NASA Astrophysics Data System (ADS)

Das, Ashok

1. Basics of geometry and relativity. 1.1. Two dimensional geometry. 1.2. Inertial and gravitational masses. 1.3. Relativity -- 2. Relativistic dynamics. 2.1. Relativistic point particle. 2.2. Current and charge densities. 2.3. Maxwell's equations in the presence of sources. 2.4. Motion of a charged particle in EM field. 2.5. Energy-momentum tensor. 2.6. Angular momentum -- 3. Principle of general covariance. 3.1. Principle of equivalence. 3.2. Principle of general covariance. 3.3. Tensor densities -- 4. Affine connection and covariant derivative. 4.1. Parallel transport of a vector. 4.2. Christoffel symbol. 4.3. Covariant derivative of contravariant tensors. 4.4. Metric compatibility. 4.5. Covariant derivative of covariant and mixed tensors. 4.6. Electromagnetic analogy. 4.7. Gradient, divergence and curl -- 5. Geodesic equation. 5.1. Covariant differentiation along a curve. 5.2. Curvature from derivatives. 5.3. Parallel transport along a closed curve. 5.4. Geodesic equation. 5.5. Derivation of geodesic equation from a Lagrangian -- 6. Applications of the geodesic equation. 6.1. Geodesic as representing gravitational effect. 6.2. Rotating coordinate system and the Coriolis force. 6.3. Gravitational red shift. 6.4. Twin paradox and general covariance. 6.5. Other equations in the presence of gravitation -- 7. Curvature tensor and Einstein's equation. 7.1. Curvilinear coordinates versus gravitational field. 7.2. Definition of an inertial coordinate frame. 7.3. Geodesic deviation. 7.4. Properties of the curvature tensor. 7.5. Einstein's equation. 7.6. Cosmological constant. 7.7. Initial value problem. 7.8. Einstein's equation from an action -- 8. Schwarzschild solution. 8.1. Line element. 8.2. Connection. 8.3. Solution of the Einstein equation. 8.4. Properties of the Schwarzschild solution. 8.5. Isotropic coordinates -- 9. Tests of general relativity. 9.1. Radar echo experiment. 9.2. Motion of a particle in a Schwarzschild background. 9.3. Motion of light rays in a Schwarzschild background. 9.4. Perihelion advance of Mercury -- 10. Black holes. 10.1. Singularities of the metric. 10.2. Singularities of the Schwarzschild metric. 10.3. Black holes -- 11. Cosmological models and the big bang theory. 11.1. Homogeneity and isotropy. 11.2. Different models of the universe. 11.3. Hubble's law. 11.4. Evolution equation. 11.5. Big bang theory and blackbody radiation.

Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics.

PubMed

Luber, Sandra

2017-03-14

We describe the calculation of Raman optical activity (ROA) tensors from density functional perturbation theory, which has been implemented into the CP2K software package. Using the mixed Gaussian and plane waves method, ROA spectra are evaluated in the double-harmonic approximation. Moreover, an approach for the calculation of ROA spectra by means of density functional theory-based molecular dynamics is derived and used to obtain an ROA spectrum via time correlation functions, which paves the way for the calculation of ROA spectra taking into account anharmonicities and dynamic effects at ambient conditions.

Husimi coordinates of multipartite separable states

NASA Astrophysics Data System (ADS)

Parfionov, Georges; Zapatrin, Romàn R.

2010-12-01

A parametrization of multipartite separable states in a finite-dimensional Hilbert space is suggested. It is proved to be a diffeomorphism between the set of zero-trace operators and the interior of the set of separable density operators. The result is applicable to any tensor product decomposition of the state space. An analytical criterion for separability of density operators is established in terms of the boundedness of a sequence of operators.

Visualization and automatic detection of defect distribution in GaN atomic structure from sampling Moiré phase.

PubMed

Wang, Qinghua; Ri, Shien; Tsuda, Hiroshi; Kodera, Masako; Suguro, Kyoichi; Miyashita, Naoto

2017-09-19

Quantitative detection of defects in atomic structures is of great significance to evaluating product quality and exploring quality improvement process. In this study, a Fourier transform filtered sampling Moire technique was proposed to visualize and detect defects in atomic arrays in a large field of view. Defect distributions, defect numbers and defect densities could be visually and quantitatively determined from a single atomic structure image at low cost. The effectiveness of the proposed technique was verified from numerical simulations. As an application, the dislocation distributions in a GaN/AlGaN atomic structure in two directions were magnified and displayed in Moire phase maps, and defect locations and densities were detected automatically. The proposed technique is able to provide valuable references to material scientists and engineers by checking the effect of various treatments for defect reduction. © 2017 IOP Publishing Ltd.

Quantum corrections to the stress-energy tensor in thermodynamic equilibrium with acceleration

NASA Astrophysics Data System (ADS)

Becattini, F.; Grossi, E.

2015-08-01

We show that the stress-energy tensor has additional terms with respect to the ideal form in states of global thermodynamic equilibrium in flat spacetime with nonvanishing acceleration and vorticity. These corrections are of quantum origin and their leading terms are second order in the gradients of the thermodynamic fields. Their relevant coefficients can be expressed in terms of correlators of the stress-energy tensor operator and the generators of the Lorentz group. With respect to previous assessments, we find that there are more second-order coefficients and that all thermodynamic functions including energy density receive acceleration and vorticity dependent corrections. Notably, also the relation between ρ and p , that is, the equation of state, is affected by acceleration and vorticity. We have calculated the corrections for a free real scalar field—both massive and massless—and we have found that they increase, particularly for a massive field, at very high acceleration and vorticity and very low temperature. Finally, these nonideal terms depend on the explicit form of the stress-energy operator, implying that different stress-energy tensors of the scalar field—canonical or improved—are thermodynamically inequivalent.

Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves

PubMed Central

Johnston, Jessica C.; Iuliucci, Robbie J.; Facelli, Julio C.; Fitzgerald, George; Mueller, Karl T.

2009-01-01

In order to predict accurately the chemical shift of NMR-active nuclei in solid phase systems, magnetic shielding calculations must be capable of considering the complete lattice structure. Here we assess the accuracy of the density functional theory gauge-including projector augmented wave method, which uses pseudopotentials to approximate the nodal structure of the core electrons, to determine the magnetic properties of crystals by predicting the full chemical-shift tensors of all 13C nuclides in 14 organic single crystals from which experimental tensors have previously been reported. Plane-wave methods use periodic boundary conditions to incorporate the lattice structure, providing a substantial improvement for modeling the chemical shifts in hydrogen-bonded systems. Principal tensor components can now be predicted to an accuracy that approaches the typical experimental uncertainty. Moreover, methods that include the full solid-phase structure enable geometry optimizations to be performed on the input structures prior to calculation of the shielding. Improvement after optimization is noted here even when neutron diffraction data are used for determining the initial structures. After geometry optimization, the isotropic shift can be predicted to within 1 ppm. PMID:19831448

Direct Observation of Sink-Dependent Defect Evolution in Nanocrystalline Iron under Irradiation

DOE PAGES

El Atwani, Osman; Nathaniel, James; Leff, Asher C.; ...

2017-05-12

Crystal defects generated during irradiation can result in severe changes in morphology and an overall degradation of mechanical properties in a given material. Nanomaterials have been proposed as radiation damage tolerant materials, due to the hypothesis that defect density decreases with grain size refinement due to the increase in grain boundary surface area. The lower defect density should arise from grain boundary-point defect absorption and enhancement of interstitial-vacancy annihilation. In this study, low energy helium ion irradiation on free-standing iron thin films were performed at 573 K. Interstitial loops of a 0 /2 [111] Burgers vector were directly observed asmore » a result of the displacement damage. Loop density trends with grain size demonstrated an increase in the nanocrystalline (<100 nm) regime, but scattered behavior in the transition from the nanocrystalline to the ultra-fine regime (100–500 nm). To examine the validity of such trends, loop density and area for different grains at various irradiation doses were compared and revealed efficient defect absorption in the nanocrystalline grain size regime, but loop coalescence in the ultra-fine grain size regime. Lastly, a relationship between the denuded zone formation, a measure of grain boundary absorption efficiency, grain size, grain boundary type and misorientation angle is determined.« less

Direct Observation of Sink-Dependent Defect Evolution in Nanocrystalline Iron under Irradiation

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

El Atwani, Osman; Nathaniel, James; Leff, Asher C.

Crystal defects generated during irradiation can result in severe changes in morphology and an overall degradation of mechanical properties in a given material. Nanomaterials have been proposed as radiation damage tolerant materials, due to the hypothesis that defect density decreases with grain size refinement due to the increase in grain boundary surface area. The lower defect density should arise from grain boundary-point defect absorption and enhancement of interstitial-vacancy annihilation. In this study, low energy helium ion irradiation on free-standing iron thin films were performed at 573 K. Interstitial loops of a 0 /2 [111] Burgers vector were directly observed asmore » a result of the displacement damage. Loop density trends with grain size demonstrated an increase in the nanocrystalline (<100 nm) regime, but scattered behavior in the transition from the nanocrystalline to the ultra-fine regime (100–500 nm). To examine the validity of such trends, loop density and area for different grains at various irradiation doses were compared and revealed efficient defect absorption in the nanocrystalline grain size regime, but loop coalescence in the ultra-fine grain size regime. Lastly, a relationship between the denuded zone formation, a measure of grain boundary absorption efficiency, grain size, grain boundary type and misorientation angle is determined.« less

The Weighted Burgers Vector: a new quantity for constraining dislocation densities and types using electron backscatter diffraction on 2D sections through crystalline materials.

PubMed

Wheeler, J; Mariani, E; Piazolo, S; Prior, D J; Trimby, P; Drury, M R

2009-03-01

The Weighted Burgers Vector (WBV) is defined here as the sum, over all types of dislocations, of [(density of intersections of dislocation lines with a map) x (Burgers vector)]. Here we show that it can be calculated, for any crystal system, solely from orientation gradients in a map view, unlike the full dislocation density tensor, which requires gradients in the third dimension. No assumption is made about gradients in the third dimension and they may be non-zero. The only assumption involved is that elastic strains are small so the lattice distortion is entirely due to dislocations. Orientation gradients can be estimated from gridded orientation measurements obtained by EBSD mapping, so the WBV can be calculated as a vector field on an EBSD map. The magnitude of the WBV gives a lower bound on the magnitude of the dislocation density tensor when that magnitude is defined in a coordinate invariant way. The direction of the WBV can constrain the types of Burgers vectors of geometrically necessary dislocations present in the microstructure, most clearly when it is broken down in terms of lattice vectors. The WBV has three advantages over other measures of local lattice distortion: it is a vector and hence carries more information than a scalar quantity, it has an explicit mathematical link to the individual Burgers vectors of dislocations and, since it is derived via tensor calculus, it is not dependent on the map coordinate system. If a sub-grain wall is included in the WBV calculation, the magnitude of the WBV becomes dependent on the step size but its direction still carries information on the Burgers vectors in the wall. The net Burgers vector content of dislocations intersecting an area of a map can be simply calculated by an integration round the edge of that area, a method which is fast and complements point-by-point WBV calculations.

Modeling of dislocation channel width evolution in irradiated metals

DOE PAGES

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2017-11-08

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Modeling of dislocation channel width evolution in irradiated metals

NASA Astrophysics Data System (ADS)

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

2018-02-01

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. Based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopy (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Further, examinations of the effect of the so-called "source-broadening" mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.

Modeling of dislocation channel width evolution in irradiated metals

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

Doyle, Peter J.; Benensky, Kelsa M.; Zinkle, Steven J.

Defect-free dislocation channel formation has been reported to promote plastic instability during tensile testing via localized plastic flow, leading to a distinct loss of ductility and strain hardening in many low-temperature irradiated materials. In order to study the underlying mechanisms governing dislocation channel width and formation, the channel formation process is modeled via a simple stochastic dislocation-jog process dependent upon grain size, defect cluster density, and defect size. Dislocations traverse a field of defect clusters and jog stochastically upon defect interaction, forming channels of low defect-density. And based upon prior molecular dynamics (MD) simulations and in-situ experimental transmission electron microscopymore » (TEM) observations, each dislocation encounter with a dislocation loop or stacking fault tetrahedron (SFT) is assumed to cause complete absorption of the defect cluster, prompting the dislocation to jog up or down by a distance equal to half the defect cluster diameter. Channels are predicted to form rapidly and are comparable to reported TEM measurements for many materials. Predicted channel widths are found to be most strongly dependent on mean defect size and correlated well with a power law dependence on defect diameter and density, and distance from the dislocation source. Due to the dependence of modeled channel width on defect diameter and density, maximum channel width is predicted to slowly increase as accumulated dose increases. The relatively weak predicted dependence of channel formation width with distance, in accordance with a diffusion analogy, implies that after only a few microns from the source, most channels observed via TEM analyses may not appear to vary with distance because of limitations in the field-of-view to a few microns. Furthermore, examinations of the effect of the so-called “source-broadening” mechanism of channel formation showed that its effect is simply to add a minimum thickness to the channel without affecting channel dependence on the given parameters.« less

Nonexotic matter wormholes in a trace of the energy-momentum tensor squared gravity

NASA Astrophysics Data System (ADS)

Moraes, P. H. R. S.; Sahoo, P. K.

2018-01-01

Wormholes are tunnels connecting two different points in space-time. In Einstein's general relativity theory, wormholes are expected to be filled by exotic matter, i.e., matter that does not satisfy the energy conditions and may have negative density. We propose, in this paper, the achievement of wormhole solutions with no need for exotic matter. In order to achieve so, we consider a gravity theory that starts from linear and quadratic terms on the trace of the energy-momentum tensor in the gravitational action. We show that by following this formalism, it is possible, indeed, to obtain nonexotic matter wormhole solutions.

Nonsingular, big-bounce cosmology from spinor-torsion coupling

NASA Astrophysics Data System (ADS)

Popławski, Nikodem

2012-05-01

The Einstein-Cartan-Sciama-Kibble theory of gravity removes the constraint of general relativity that the affine connection be symmetric by regarding its antisymmetric part, the torsion tensor, as a dynamical variable. The minimal coupling between the torsion tensor and Dirac spinors generates a spin-spin interaction which is significant in fermionic matter at extremely high densities. We show that such an interaction averts the unphysical big-bang singularity, replacing it with a cusp-like bounce at a finite minimum scale factor, before which the Universe was contracting. This scenario also explains why the present Universe at largest scales appears spatially flat, homogeneous and isotropic.

Clockwork inflation

NASA Astrophysics Data System (ADS)

Kehagias, Alex; Riotto, Antonio

2017-04-01

We investigate the recently proposed clockwork mechanism delivering light degrees of freedom with suppressed interactions and show, with various examples, that it can be efficiently implemented in inflationary scenarios to generate flat inflaton potentials and small density perturbations without fine-tunings. We also study the clockwork graviton in de Sitter and, interestingly, we find that the corresponding clockwork charge is site-dependent. As a consequence, the amount of tensor modes is generically suppressed with respect to the standard cases where the clockwork set-up is not adopted. This point can be made a virtue in resurrecting models of inflation which were supposed to be ruled out because of the excessive amount of tensor modes from inflation.

Probabilistic low-rank factorization accelerates tensor network simulations of critical quantum many-body ground states.

PubMed

Kohn, Lucas; Tschirsich, Ferdinand; Keck, Maximilian; Plenio, Martin B; Tamascelli, Dario; Montangero, Simone

2018-01-01

We provide evidence that randomized low-rank factorization is a powerful tool for the determination of the ground-state properties of low-dimensional lattice Hamiltonians through tensor network techniques. In particular, we show that randomized matrix factorization outperforms truncated singular value decomposition based on state-of-the-art deterministic routines in time-evolving block decimation (TEBD)- and density matrix renormalization group (DMRG)-style simulations, even when the system under study gets close to a phase transition: We report linear speedups in the bond or local dimension of up to 24 times in quasi-two-dimensional cylindrical systems.

Wigner functions for nonparaxial, arbitrarily polarized electromagnetic wave fields in free space.

PubMed

Alonso, Miguel A

2004-11-01

New representations are defined for describing electromagnetic wave fields in free space exactly in terms of rays for any wavelength, level of coherence or polarization, and numerical aperture, as long as there are no evanescent components. These representations correspond to tensors assigned to each ray such that the electric and magnetic energy densities, the Poynting vector, and the polarization properties of the field correspond to simple integrals involving these tensors for the rays that go through the specified point. For partially coherent fields, the ray-based approach provided by the new representations can reduce dramatically the computation times for the physical properties mentioned earlier.

Probabilistic low-rank factorization accelerates tensor network simulations of critical quantum many-body ground states

NASA Astrophysics Data System (ADS)

Kohn, Lucas; Tschirsich, Ferdinand; Keck, Maximilian; Plenio, Martin B.; Tamascelli, Dario; Montangero, Simone

2018-01-01

We provide evidence that randomized low-rank factorization is a powerful tool for the determination of the ground-state properties of low-dimensional lattice Hamiltonians through tensor network techniques. In particular, we show that randomized matrix factorization outperforms truncated singular value decomposition based on state-of-the-art deterministic routines in time-evolving block decimation (TEBD)- and density matrix renormalization group (DMRG)-style simulations, even when the system under study gets close to a phase transition: We report linear speedups in the bond or local dimension of up to 24 times in quasi-two-dimensional cylindrical systems.

Is nuclear matter a quantum crystal?

NASA Technical Reports Server (NTRS)

Canuto, V.; Chitre, S. M.

1973-01-01

A possible alternative to the ordinary gas-like computation for nuclear matter is investigated under the assumption that the nucleons are arranged in a lattice. BCC, FCC and HCP structures are investigated. Only HCP shows a minimum in the energy vs. density curve with a modest binding energy of -1.5 MeV. The very low density limit is investigated and sensible results are obtained only if the tensor force decreases with the density. A study of the elastic properties indicates that the previous structures are mechanically unstable against shearing stresses.

Generation of density perturbations by inflation in scalar-tensor gravity theories

NASA Astrophysics Data System (ADS)

Seshadri, T. R.

1992-02-01

Density perturbations arising out of the quantum fluctuations in a Brans-Dicke field in the context of extended inflation have been studied. We have used a model in which the Brans-Dicke parameter varies with time. We find that the density perturbations are large in magnitude and have a scale invariant spectrum. The origin of these is discussed and it is shown that these place further constraints on the model. Address after 15 Octobr 1991: Department of Physics and Astrophysics, University of Delhi 110 007, India.

Examining the influence of grain size on radiation tolerance in the nanocrystalline regime

DOE PAGES

Barr, Christopher M.; Li, Nan; Boyce, Brad L.; ...

2018-05-01

Here, nanocrystalline materials have been proposed as superior radiation tolerant materials in comparison to coarse grain counterparts. However, there is still a limited understanding whether a particular nanocrystalline grain size is required to obtain significant improvements in key deleterious effects resulting from energetic irradiation. This work employs the use of in-situ heavy ion irradiation transmission electron microscopy experiments coupled with quantitative defect characterization and precession electron diffraction to explore the sensitivity of defect size and density within the nanocrystalline regime in platinum. Under the explored experimental conditions, no significant change in either the defect size or density between grain sizesmore » of 20 and 100 nm was observed. Furthermore, the in-situ transmission electron microscopy irradiations illustrate stable sessile defect clusters of 1–3 nm adjacent to most grain boundaries, which are traditionally treated as strong defect sinks. The stability of these sessile defects observed in-situ in small, 20–40 nm, grains is the proposed primary mechanism for a lack of defect density trends. Lastly, this scaling breakdown in radiation improvement with decreasing grain size has practical importance on nanoscale grain boundary engineering approaches for proposed radiation tolerant alloys.« less

Examining the influence of grain size on radiation tolerance in the nanocrystalline regime

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

Barr, Christopher M.; Li, Nan; Boyce, Brad L.

Here, nanocrystalline materials have been proposed as superior radiation tolerant materials in comparison to coarse grain counterparts. However, there is still a limited understanding whether a particular nanocrystalline grain size is required to obtain significant improvements in key deleterious effects resulting from energetic irradiation. This work employs the use of in-situ heavy ion irradiation transmission electron microscopy experiments coupled with quantitative defect characterization and precession electron diffraction to explore the sensitivity of defect size and density within the nanocrystalline regime in platinum. Under the explored experimental conditions, no significant change in either the defect size or density between grain sizesmore » of 20 and 100 nm was observed. Furthermore, the in-situ transmission electron microscopy irradiations illustrate stable sessile defect clusters of 1–3 nm adjacent to most grain boundaries, which are traditionally treated as strong defect sinks. The stability of these sessile defects observed in-situ in small, 20–40 nm, grains is the proposed primary mechanism for a lack of defect density trends. Lastly, this scaling breakdown in radiation improvement with decreasing grain size has practical importance on nanoscale grain boundary engineering approaches for proposed radiation tolerant alloys.« less

Defective boron nitride nanotubes: mechanical properties, electronic structures and failure behaviors

NASA Astrophysics Data System (ADS)

Wang, Huan; Ding, Ning; Zhao, Xian; Wu, Chi-Man Lawrence

2018-03-01

Due to their excellent physical and chemical characteristics, boron nitride nanotubes (BNNTs) are regarded as a complementary addition to carbon nanotubes. Pioneer studies have demonstrated that defects in carbon nanotubes are considered tools for tuning the physical properties of these materials. In the present work, investigation on the mechanical and electronic properties of pristine and defective BNNTs was performed using the density functional theory method. The analysis on the intrinsic strength, stiffness, and failure critical strain of different types of BNNTs was conducted systematically. The computing results showed that the intrinsic strength of BNNTs decreased linearly with the increased Stone-Wales (SW) defect density around the axis. The SW defect density along the axis played a minor role on the changing of mechanical properties of BNNTs. The BNNT with a B vacancy expressed higher intrinsic strength than that of the N vacancy model. The final failure of the pristine BNNTs was due to the fracture of the Type1 bonds under the mechanical strain. Defects like SW or vacancy are served as the initial break site of BNNTs. Applying strain or creating defects are both effective methods for reducing the band gap of BNNTs.

Stationary black holes with stringy hair

NASA Astrophysics Data System (ADS)

Boos, Jens; Frolov, Valeri P.

2018-01-01

We discuss properties of black holes which are pierced by special configurations of cosmic strings. For static black holes, we consider radial strings in the limit when the number of strings grows to infinity while the tension of each single string tends to zero. In a properly taken limit, the stress-energy tensor of the string distribution is finite. We call such matter stringy matter. We present a solution of the Einstein equations for an electrically charged static black hole with the stringy matter, with and without a cosmological constant. This solution is a warped product of two metrics. One of them is a deformed 2-sphere, whose Gaussian curvature is determined by the energy density of the stringy matter. We discuss the embedding of a corresponding distorted sphere into a three-dimensional Euclidean space and formulate consistency conditions. We also found a relation between the square of the Weyl tensor invariant of the four-dimensional spacetime of the stringy black holes and the energy density of the stringy matter. In the second part of the paper, we discuss test stationary strings in the Kerr geometry and in its Kerr-NUT-(anti-)de Sitter generalizations. Explicit solutions for strings that are regular at the event horizon are obtained. Using these solutions, the stress-energy tensor of the stringy matter in these geometries is calculated. Extraction of the angular momentum from rotating black holes by such strings is also discussed.

Estimating cosmic velocity fields from density fields and tidal tensors

NASA Astrophysics Data System (ADS)

Kitaura, Francisco-Shu; Angulo, Raul E.; Hoffman, Yehuda; Gottlöber, Stefan

2012-10-01

In this work we investigate the non-linear and non-local relation between cosmological density and peculiar velocity fields. Our goal is to provide an algorithm for the reconstruction of the non-linear velocity field from the fully non-linear density. We find that including the gravitational tidal field tensor using second-order Lagrangian perturbation theory based upon an estimate of the linear component of the non-linear density field significantly improves the estimate of the cosmic flow in comparison to linear theory not only in the low density, but also and more dramatically in the high-density regions. In particular we test two estimates of the linear component: the lognormal model and the iterative Lagrangian linearization. The present approach relies on a rigorous higher order Lagrangian perturbation theory analysis which incorporates a non-local relation. It does not require additional fitting from simulations being in this sense parameter free, it is independent of statistical-geometrical optimization and it is straightforward and efficient to compute. The method is demonstrated to yield an unbiased estimator of the velocity field on scales ≳5 h-1 Mpc with closely Gaussian distributed errors. Moreover, the statistics of the divergence of the peculiar velocity field is extremely well recovered showing a good agreement with the true one from N-body simulations. The typical errors of about 10 km s-1 (1σ confidence intervals) are reduced by more than 80 per cent with respect to linear theory in the scale range between 5 and 10 h-1 Mpc in high-density regions (δ > 2). We also find that iterative Lagrangian linearization is significantly superior in the low-density regime with respect to the lognormal model.

Study of critical defects in ablative heat shield systems for the space shuttle

NASA Technical Reports Server (NTRS)

Miller, C. C.; Rummel, W. D.

1974-01-01

Experimental results are presented for a program conducted to determine the effects of fabrication-induced defects on the performance of an ablative heat shield material. Exposures representing a variety of space shuttle orbiter mission environments-humidity acoustics, hot vacuum and cold vacuum-culuminating in entry heating and transonic acoustics, were simulated on large panels containing intentional defects. Nondestructive methods for detecting the defects, were investigated. The baseline materials were two honeycomb-reinforced low density, silicone ablators, MG-36 and SS-41. Principal manufacturing-induced defects displaying a critical potential included: off-curing of the ablator, extreme low density, undercut (or crushed) honeycomb reinforcements, and poor wet-coating of honeycomb.

Molecular dynamics study on splitting of hydrogen-implanted silicon in Smart-Cut® technology

NASA Astrophysics Data System (ADS)

Bing, Wang; Bin, Gu; Rongying, Pan; Sijia, Zhang; Jianhua, Shen

2015-03-01

Defect evolution in a single crystal silicon which is implanted with hydrogen atoms and then annealed is investigated in the present paper by means of molecular dynamics simulation. By introducing defect density based on statistical average, this work aims to quantitatively examine defect nucleation and growth at nanoscale during annealing in Smart-Cut® technology. Research focus is put on the effects of the implantation energy, hydrogen implantation dose and annealing temperature on defect density in the statistical region. It is found that most defects nucleate and grow at the annealing stage, and that defect density increases with the increase of the annealing temperature and the decrease of the hydrogen implantation dose. In addition, the enhancement and the impediment effects of stress field on defect density in the annealing process are discussed. Project supported by the National Natural Science Foundation of China (No. 11372261), the Excellent Young Scientists Supporting Project of Science and Technology Department of Sichuan Province (No. 2013JQ0030), the Supporting Project of Department of Education of Sichuan Province (No. 2014zd3132), the Opening Project of Key Laboratory of Testing Technology for Manufacturing Process, Southwest University of Science and Technology-Ministry of Education (No. 12zxzk02), the Fund of Doctoral Research of Southwest University of Science and Technology (No. 12zx7106), and the Postgraduate Innovation Fund Project of Southwest University of Science and Technology (No. 14ycxjj0121).

Ordered rate constitutive theories for thermoviscoelastic solids with memory in Lagrangian description using Gibbs potential

NASA Astrophysics Data System (ADS)

Surana, K. S.; Reddy, J. N.; Nunez, Daniel

2015-11-01

This paper presents ordered rate constitutive theories of orders m and n, i.e., ( m, n) for finite deformation of homogeneous, isotropic, compressible and incompressible thermoviscoelastic solids with memory in Lagrangian description using entropy inequality in Gibbs potential Ψ as an alternate approach of deriving constitutive theories using entropy inequality in terms of Helmholtz free energy density Φ. Second Piola-Kirchhoff stress σ [0] and Green's strain tensor ɛ [0] are used as conjugate pair. We consider Ψ, heat vector q, entropy density η and rates of upto orders m and n of σ [0] and ɛ [0], i.e., σ [ i]; i = 0, 1, . . . , m and ɛ [ j]; j = 0, 1, . . . , n. We choose Ψ, ɛ [ n], q and η as dependent variables in the constitutive theories with ɛ [ j]; j = 0, 1, . . . , n - 1, σ [ i]; i = 0, 1, . . . , m, temperature gradient g and temperature θ as their argument tensors. Rationale for this choice is explained in the paper. Entropy inequality, decomposition of σ [0] into equilibrium and deviatoric stresses, the conditions resulting from entropy inequality and the theory of generators and invariants are used in the derivations of ordered rate constitutive theories of orders m and n in stress and strain tensors. Constitutive theories for the heat vector q (of up to orders m and n - 1) that are consistent (in terms of the argument tensors) with the constitutive theories for ɛ [ n] (of up to orders m and n) are also derived. Many simplified forms of the rate theories of orders ( m, n) are presented. Material coefficients are derived by considering Taylor series expansions of the coefficients in the linear combinations representing ɛ [ n] and q using the combined generators of the argument tensors about a known configuration {{\\underline{\\varOmega}}} in the combined invariants of the argument tensors and temperature. It is shown that the rate constitutive theories of order one ( m = 1, n = 1) when further simplified result in constitutive theories that resemble currently used theories but are in fact different. The solid continua characterized by these theories have mechanisms of elasticity, dissipation and memory, i.e., relaxation behavior or rheology. Fourier heat conduction law is shown to be an over simplified case of the rate theory of order one ( m = 1, n = 1) for q. The paper establishes when there is equivalence between the constitutive theories derived here using Ψ and those presented in reference Surana et al. (Acta Mech. doi:10.1007/s00707-014-1173-6, 2014) that are derived using Helmholtz free energy density Φ. The fundamental differences between the two constitutive theories in terms of physics and their explicit forms using Φ and Ψ are difficult to distinguish from the ordered theories of orders ( m, n) due to complexity of expressions. However, by choosing lower ordered theories, the difference between the two approaches can be clearly seen.

3D lattice distortions and defect structures in ion-implanted nano-crystals

DOE PAGES

Hofmann, Felix; Robinson, Ian K.; Tarleton, Edmund; ...

2017-04-06

The ability of Focused Ion Beam (FIB) techniques to cut solid matter at the nano-scale revolutionized the study of material structure across the life-, earth- and material sciences. But a detailed understanding of the damage caused by the ion beam and its effect on material properties remains elusive. We examine this damage in 3D using coherent X-ray diffraction to measure the full lattice strain tensor in FIB-milled gold nano-crystals. We also found that even very low ion doses, previously thought to be negligible, cause substantial lattice distortions. At higher doses, extended self-organized defect structures appear. Combined with detailed numerical calculations,more » these observations allow fundamental insight into the nature of the damage created and the structural instabilities that lead to a surprisingly inhomogeneous morphology.« less

3D lattice distortions and defect structures in ion-implanted nano-crystals

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

Hofmann, Felix; Robinson, Ian K.; Tarleton, Edmund

The ability of Focused Ion Beam (FIB) techniques to cut solid matter at the nano-scale revolutionized the study of material structure across the life-, earth- and material sciences. But a detailed understanding of the damage caused by the ion beam and its effect on material properties remains elusive. We examine this damage in 3D using coherent X-ray diffraction to measure the full lattice strain tensor in FIB-milled gold nano-crystals. We also found that even very low ion doses, previously thought to be negligible, cause substantial lattice distortions. At higher doses, extended self-organized defect structures appear. Combined with detailed numerical calculations,more » these observations allow fundamental insight into the nature of the damage created and the structural instabilities that lead to a surprisingly inhomogeneous morphology.« less

Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure.

PubMed

Hoy, Erik P; Mazziotti, David A

2015-08-14

Tensor factorization of the 2-electron integral matrix is a well-known technique for reducing the computational scaling of ab initio electronic structure methods toward that of Hartree-Fock and density functional theories. The simplest factorization that maintains the positive semidefinite character of the 2-electron integral matrix is the Cholesky factorization. In this paper, we introduce a family of positive semidefinite factorizations that generalize the Cholesky factorization. Using an implementation of the factorization within the parametric 2-RDM method [D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008)], we study several inorganic molecules, alkane chains, and potential energy curves and find that this generalized factorization retains the accuracy and size extensivity of the Cholesky factorization, even in the presence of multi-reference correlation. The generalized family of positive semidefinite factorizations has potential applications to low-scaling ab initio electronic structure methods that treat electron correlation with a computational cost approaching that of the Hartree-Fock method or density functional theory.

A magnetic and electronic circular dichroism study of azurin, plastocyanin, cucumber basic protein, and nitrite reductase based on time-dependent density functional theory calculations.

PubMed

Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2010-06-03

The excitation, circular dichroism, magnetic circular dichroism (MCD) and electron paramagnetic resonance (EPR) spectra of small models of four blue copper proteins are simulated on the TDDFT/BP86 level. X-Ray diffraction geometries are used for the modeling of the blue copper sites in azurin, plastocyanin, cucumber basic protein, and nitrite reductase. Comparison with experimental data reveals that the calculations reproduce most of the qualitative trends of the observed experimental spectra with some discrepancies in the orbital decompositions and the values of the excitation energies, the g( parallel) components of the g tensor, and the components of the A tensor. These discrepancies are discussed relative to deficiencies in the time-dependent density functional theory (TDDFT) methodology, as opposed to previous studies which address them as a result of insufficient model size or poor performance of the BP86 functional. In addition, attempts are made to elucidate the correlation between the MCD and EPR signals.

Microseismic Full Waveform Modeling in Anisotropic Media with Moment Tensor Implementation

NASA Astrophysics Data System (ADS)

Shi, Peidong; Angus, Doug; Nowacki, Andy; Yuan, Sanyi; Wang, Yanyan

2018-03-01

Seismic anisotropy which is common in shale and fractured rocks will cause travel-time and amplitude discrepancy in different propagation directions. For microseismic monitoring which is often implemented in shale or fractured rocks, seismic anisotropy needs to be carefully accounted for in source location and mechanism determination. We have developed an efficient finite-difference full waveform modeling tool with an arbitrary moment tensor source. The modeling tool is suitable for simulating wave propagation in anisotropic media for microseismic monitoring. As both dislocation and non-double-couple source are often observed in microseismic monitoring, an arbitrary moment tensor source is implemented in our forward modeling tool. The increments of shear stress are equally distributed on the staggered grid to implement an accurate and symmetric moment tensor source. Our modeling tool provides an efficient way to obtain the Green's function in anisotropic media, which is the key of anisotropic moment tensor inversion and source mechanism characterization in microseismic monitoring. In our research, wavefields in anisotropic media have been carefully simulated and analyzed in both surface array and downhole array. The variation characteristics of travel-time and amplitude of direct P- and S-wave in vertical transverse isotropic media and horizontal transverse isotropic media are distinct, thus providing a feasible way to distinguish and identify the anisotropic type of the subsurface. Analyzing the travel-times and amplitudes of the microseismic data is a feasible way to estimate the orientation and density of the induced cracks in hydraulic fracturing. Our anisotropic modeling tool can be used to generate and analyze microseismic full wavefield with full moment tensor source in anisotropic media, which can help promote the anisotropic interpretation and inversion of field data.

Microseismic Full Waveform Modeling in Anisotropic Media with Moment Tensor Implementation

NASA Astrophysics Data System (ADS)

Shi, Peidong; Angus, Doug; Nowacki, Andy; Yuan, Sanyi; Wang, Yanyan

2018-07-01

Seismic anisotropy which is common in shale and fractured rocks will cause travel-time and amplitude discrepancy in different propagation directions. For microseismic monitoring which is often implemented in shale or fractured rocks, seismic anisotropy needs to be carefully accounted for in source location and mechanism determination. We have developed an efficient finite-difference full waveform modeling tool with an arbitrary moment tensor source. The modeling tool is suitable for simulating wave propagation in anisotropic media for microseismic monitoring. As both dislocation and non-double-couple source are often observed in microseismic monitoring, an arbitrary moment tensor source is implemented in our forward modeling tool. The increments of shear stress are equally distributed on the staggered grid to implement an accurate and symmetric moment tensor source. Our modeling tool provides an efficient way to obtain the Green's function in anisotropic media, which is the key of anisotropic moment tensor inversion and source mechanism characterization in microseismic monitoring. In our research, wavefields in anisotropic media have been carefully simulated and analyzed in both surface array and downhole array. The variation characteristics of travel-time and amplitude of direct P- and S-wave in vertical transverse isotropic media and horizontal transverse isotropic media are distinct, thus providing a feasible way to distinguish and identify the anisotropic type of the subsurface. Analyzing the travel-times and amplitudes of the microseismic data is a feasible way to estimate the orientation and density of the induced cracks in hydraulic fracturing. Our anisotropic modeling tool can be used to generate and analyze microseismic full wavefield with full moment tensor source in anisotropic media, which can help promote the anisotropic interpretation and inversion of field data.

Correlation between pennation angle and image quality of skeletal muscle fibre tractography using deterministic diffusion tensor imaging.

PubMed

Okamoto, Yoshikazu; Okamoto, Toru; Yuka, Kujiraoka; Hirano, Yuji; Isobe, Tomonori; Minami, Manabu

2012-12-01

The aim of this study was to ascertain whether a correlation existed between muscle pennation angle and the ability to successfully perform tractography of the lower leg muscle fibres with deterministic diffusion tensor imaging (DTI) in normal volunteers. Fourteen volunteers aged 20-39 (mean 28.2 years old) were recruited. All volunteers were scanned using DTI, and six fibre tractographs were constructed from one lower leg of each volunteer, and the 'fibre density' was calculated in each of the tractographs. The pennation angle is the angle formed by the muscle fibre and the aponeurosis. The average pennation angle (AVPA) and standard deviation of the pennation angle (SDPA) were also measured for each muscle by ultrasonography in the same region as the MRI scan. For all 84 tractography images, the correlation coefficient between the fibre density and AVPA or SDPA was calculated. Fibre density and AVPA showed a moderate negative correlation (R = -0.72), and fibre density and SDPA showed a weak negative correlation (R = -0.47). With respect to comparisons within each muscle, AVPA and fibre density showed a moderate negative correlation in the gastrocnemius lateralis muscle (R = -0.57). Our data suggest that a larger, more variable pennation angle resulted in worse skeletal muscle tractography using deterministic DTI. © 2012 The Authors. Journal of Medical Imaging and Radiation Oncology © 2012 The Royal Australian and New Zealand College of Radiologists.

Microstructural studies by TEM of diamond films grown by combustion flame

NASA Astrophysics Data System (ADS)

Ma, G.-H. M.; Hirose, Y.; Amanuma, S.; McClure, M.; Prater, J. T.; Glass, J. T.

Microstructures of diamond films grown in an oxygen-acetylene combustion flame were studied by TEM. The O2/C2H2 gas ratio was fixed and the substrate materials and temperature were varied. High quality diamond films were grown by this method at high growth rates of about 30 micron/hr. A rough surface and high density of secondary nucleation sites and microtwins were observed in the diamond grains grown on molybdenum (Mo) at a substrate temperature of 500 C. When the substrate temperature wass raised to between 500 and 870 C, the defect density was greatly reduced, revealing a low density of stacking faults and dislocations. Diamond films grown on Si substrates did not show the same substrate temperature dependence on defect density, at least not over the same temperature range. However, the same correlation between defect density, secondary nucleation, and surface morphology was observed.

Study of defects in an electroresistive Au/La2/3Sr1/3MnO3/SrTiO3(001) heterostructure by positron annihilation

NASA Astrophysics Data System (ADS)

Ferragut, R.; Dupaquier, A.; Brivio, S.; Bertacco, R.; Egger, W.

2011-09-01

Defects in an ultrathin Au/La2/3Sr1/3MnO3/SrTiO3 (Au/LSMO/STO) heterostructure displaying electroresistive behavior were studied using variable energy positron annihilation spectroscopy. Vacancy-like defects were found to be the dominant positron traps in the LSMO and STO thin perovskite oxides with a number density >1017 cm-3 and 2 × 1017 cm-3 in the STO substrate. High defect density was revealed by strong positron trapping at the Au/LSMO interface. Oxygen deficiency in LSMO would be the main source of these traps. Besides, a low density of sub-nano voids of ˜6 Å was found in the substrate and in the thin LSMO/STO films.

Convergence of Defect-Correction and Multigrid Iterations for Inviscid Flows

NASA Technical Reports Server (NTRS)

Diskin, Boris; Thomas, James L.

2011-01-01

Convergence of multigrid and defect-correction iterations is comprehensively studied within different incompressible and compressible inviscid regimes on high-density grids. Good smoothing properties of the defect-correction relaxation have been shown using both a modified Fourier analysis and a more general idealized-coarse-grid analysis. Single-grid defect correction alone has some slowly converging iterations on grids of medium density. The convergence is especially slow for near-sonic flows and for very low compressible Mach numbers. Additionally, the fast asymptotic convergence seen on medium density grids deteriorates on high-density grids. Certain downstream-boundary modes are very slowly damped on high-density grids. Multigrid scheme accelerates convergence of the slow defect-correction iterations to the extent determined by the coarse-grid correction. The two-level asymptotic convergence rates are stable and significantly below one in most of the regions but slow convergence is noted for near-sonic and very low-Mach compressible flows. Multigrid solver has been applied to the NACA 0012 airfoil and to different flow regimes, such as near-tangency and stagnation. Certain convergence difficulties have been encountered within stagnation regions. Nonetheless, for the airfoil flow, with a sharp trailing-edge, residuals were fast converging for a subcritical flow on a sequence of grids. For supercritical flow, residuals converged slower on some intermediate grids than on the finest grid or the two coarsest grids.

Mechanistic Studies of Superplasticity of Structural Ceramics

DTIC Science & Technology

1992-02-01

green compact, with a higher density and and most of Ine heavier transition-metal fewer defects and agglomerates, has a cations of the third row, is very...between 60% to 65% of the theoretical defects is merely one which mediates the above solid "elec- density. Samples of 2Y-TZP and other TZPs were prepared...trolyte," although any tendency toward binding between similarly, except for a smaller dopant concentration ot 0.6% point defects and dopants to form

Selection and Characterization of Dunaliella salina Mutants Defective in Haloadaptation 1

PubMed Central

Chitlaru, Edith; Pick, Uri

1989-01-01

A technique for selection of Dunaliella mutants defective in their capacity to recover from osmotic shocks has been developed. The selection is based on physical separation of mutants on density gradients. This technique takes advantage of the fact that Dunaliella cells, when exposed to osmotic shocks, initially change volume and density due to water gain or loss and subsequently recover their volume and density by readjusting their intracellular glycerol. Eight mutants that do not recover their original density following hyperosmotic shocks have been isolated. The mutants grow similar to wild type cells in 1 molar NaCl, and recover like the wild type from hypotonic shocks but are defective in recovering from hypertonic shocks. A partial characterization of one of the mutants is described. Images Figure 1 PMID:16667101

Strain, magnetic anisotropy, and anisotropic magnetoresistance in (Ga,Mn)As on high-index substrates: Application to (113)A -oriented layers

NASA Astrophysics Data System (ADS)

Dreher, L.; Donhauser, D.; Daeubler, J.; Glunk, M.; Rapp, C.; Schoch, W.; Sauer, R.; Limmer, W.

2010-06-01

Based on a detailed theoretical examination of the lattice distortion in high-index epilayers in terms of continuum mechanics, expressions are deduced that allow the calculation and experimental determination of the strain tensor for (hhl) -oriented (Ga,Mn)As layers. Analytical expressions are derived for the strain-dependent free-energy density and for the resistivity tensor for monoclinic and orthorhombic crystal symmetries, phenomenologically describing the magnetic anisotropy and anisotropic magnetoresistance by appropriate anisotropy and resistivity parameters, respectively. Applying the results to (113)A orientation with monoclinic crystal symmetry, the expressions are used to determine the strain tensor and the shear angle of a series of (113)A -oriented (Ga,Mn)As layers by high-resolution x-ray diffraction and to probe the magnetic anisotropy and anisotropic magnetoresistance at 4.2 K by means of angle-dependent magnetotransport. Whereas the transverse-resistivity parameters are nearly unaffected by the magnetic field, the parameters describing the longitudinal resistivity are strongly field dependent.

Dense lower crust elevates long-term earthquake rates in the New Madrid seismic zone

USGS Publications Warehouse

Levandowski, William Brower; Boyd, Oliver; Ramirez-Guzman, Leonardo

2016-01-01

Knowledge of the local state of stress is critical in appraising intraplate seismic hazard. Inverting earthquake moment tensors, we demonstrate that principal stress directions in the New Madrid seismic zone (NMSZ) differ significantly from those in the surrounding region. Faults in the NMSZ that are incompatible with slip in the regional stress field are favorably oriented relative to local stress. We jointly analyze seismic velocity, gravity, and topography to develop a 3-D crustal and upper mantle density model, revealing uniquely dense lower crust beneath the NMSZ. Finite element simulations then estimate the stress tensor due to gravitational body forces, which sums with regional stress. The anomalous lower crust both elevates gravity-derived stress at seismogenic depths in the NMSZ and rotates it to interfere more constructively with far-field stress, producing a regionally maximal deviatoric stress coincident with the highest concentration of modern seismicity. Moreover, predicted principal stress directions mirror variations (observed independently in moment tensors) at the NMSZ and across the region.

Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental 129Xe NMR Spectroscopy

PubMed Central

Selent, Marcin; Nyman, Jonas; Roukala, Juho; Ilczyszyn, Marek; Oilunkaniemi, Raija; Bygrave, Peter J.; Laitinen, Risto; Jokisaari, Jukka

2017-01-01

Abstract An approach is presented for the structure determination of clathrates using NMR spectroscopy of enclathrated xenon to select from a set of predicted crystal structures. Crystal structure prediction methods have been used to generate an ensemble of putative structures of o‐ and m‐fluorophenol, whose previously unknown clathrate structures have been studied by 129Xe NMR spectroscopy. The high sensitivity of the 129Xe chemical shift tensor to the chemical environment and shape of the crystalline cavity makes it ideal as a probe for porous materials. The experimental powder NMR spectra can be used to directly confirm or reject hypothetical crystal structures generated by computational prediction, whose chemical shift tensors have been simulated using density functional theory. For each fluorophenol isomer one predicted crystal structure was found, whose measured and computed chemical shift tensors agree within experimental and computational error margins and these are thus proposed as the true fluorophenol xenon clathrate structures. PMID:28111848

Towards overcoming the Monte Carlo sign problem with tensor networks

NASA Astrophysics Data System (ADS)

Bañuls, Mari Carmen; Cichy, Krzysztof; Ignacio Cirac, J.; Jansen, Karl; Kühn, Stefan; Saito, Hana

2017-03-01

The study of lattice gauge theories with Monte Carlo simulations is hindered by the infamous sign problem that appears under certain circumstances, in particular at non-zero chemical potential. So far, there is no universal method to overcome this problem. However, recent years brought a new class of non-perturbative Hamiltonian techniques named tensor networks, where the sign problem is absent. In previous work, we have demonstrated that this approach, in particular matrix product states in 1+1 dimensions, can be used to perform precise calculations in a lattice gauge theory, the massless and massive Schwinger model. We have computed the mass spectrum of this theory, its thermal properties and real-time dynamics. In this work, we review these results and we extend our calculations to the case of two flavours and non-zero chemical potential. We are able to reliably reproduce known analytical results for this model, thus demonstrating that tensor networks can tackle the sign problem of a lattice gauge theory at finite density.

How Artificial Should the Treatment of a Plasma's Viscosity Be?

NASA Astrophysics Data System (ADS)

Whitney, K. G.; Velikovich, A. L.; Thornhill, J. W.; Davis, J.

1999-11-01

Electron viscosity dominates over ion viscosity and is important in describing the generation of shock fronts in highly ionizable plasmas. The sizes of shock front jumps in electron and ion temperature are determined from the magnitudes of the heat flow vector and pressure tensor, which, in turn, acquire non-negligible nonlinear contributions from the temperature and density gradients when these gradients are large. Thus, a consistent treatment of steep gradient formation in plasmas must come from investigations that include the effects of these nonlinear contributions to heat and momentum transport. Coefficients for each of five nonlinear contributions to the pressure tensor for an (r,z) Z-pinch geometry are presented and discussed in this talk. Hydrodynamic code calculations generally are not designed to provide a testbed for directly evaluating the kinetic energy dissipation that occurs at shock fronts; therefore, the strength of these nonlinear pressure tensor terms will be estimated by post-processing a Z-pinch hydrodynamics calculation and a steady-state planar shock wave calculation.

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.

Effects of Vacancy Cluster Defects on Electrical and Thermodynamic Properties of Silicon Crystals

PubMed Central

Huang, Pei-Hsing; Lu, Chi-Ming

2014-01-01

A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. Simulation results showed that various VC defects changed the energy band and localized electron density distribution of Si crystals and caused the band gap to decrease with increasing VC size. The results can be ascribed to the formation of a defect level produced by the dangling bonds, floating bonds, or high-strain atoms surrounding the VC defects. The appearance of imaginary frequencies in the phonon spectrum of defective Si crystals indicates that the defect-region structure is dynamically unstable and demonstrates phase changes. The phonon dispersion relation and phonon density of state were also investigated using density functional perturbation theory. The obtained Debye temperature (θ D) for a perfect Si crystal had a minimum value of 448 K at T = 42 K and a maximum value of 671 K at the high-temperature limit, which is consistent with the experimental results reported by Flubacher. Moreover, the Debye temperature decreased with increases in the VC size. VC defects had minimal effects on the heat capacity (C v) value when temperatures were below 150 K. As the temperature was higher than 150 K, the heat capacity gradually increased with increasing temperature until it achieved a constant value of 11.8 cal/cell·K. The heat capacity significantly decreased as the VC size increased. For a 2 × 2 × 2 superlattice Si crystal containing a hexagonal ring VC (HRVC10), the heat capacity decreased by approximately 17%. PMID:24526923

Covariant density functional theory: predictive power and first attempts of a microscopic derivation

NASA Astrophysics Data System (ADS)

Ring, Peter

2018-05-01

We discuss systematic global investigations with modern covariant density functionals. The number of their phenomenological parameters can be reduced considerable by using microscopic input from ab-initio calculations in nuclear matter. The size of the tensor force is still an open problem. Therefore we use the first full relativistic Brueckner-Hartree-Fock calculations in finite nuclear systems in order to study properties of such functionals, which cannot be obtained from nuclear matter calculations.

Anatomical variants of tympanic compartments and their aeration pathways involved in the pathogenesis of middle ear inflammatory disease

PubMed Central

MANIU, ALMA; CATANA, IULIU V.; HARABAGIU, OANA; PETRI, MARIA; COSGAREA, MARCEL

2013-01-01

Aim The aim of this article is to review the anatomy of middle ear compartments and folds and to demonstrate through anatomical evidence their presence at birth. Additionally, their role in the obstructions of middle ear ventilatory pathway is highlighted. Methods Ninety-eight adult temporal bones, with no history of auricular disease and fifteen newborn temporal bones were studied by micro dissection. Documentation was done by color photography using the operation microscope Results Our micro-dissections have showed that mucosal folds from the middle ear are steadily present since birth, given that they were found in all newborn temporal bones. The mucosal folds in our normal adult material, showed some variations including membrane defects but they were constantly present. Our micro dissections showed that the epitympanic diaphragm consisted, in addition to malleal ligamental folds and ossicles, of only two constantly present folds: the tensor tympani fold and the incudomalleal fold. When the tensor fold is complete the only ventilation pathway to the anterior epitympanic space is through the isthmus, whereas its absence creates an efficient additional aeration route from the Eustachian tube to the epitympanum. Conclusions The goal of surgery in the chronic pathology of the middle ear should be restoration of normal ventilation of the attical-mastoid area. This is possible by removing the tensor fold and restoring the functionality of the isthmus tympani. PMID:26527977

Abdominal wall reconstruction using a combination of free tensor fasciae lata and anterolateral thigh myocutaneous flap: a prospective study in 16 patients.

PubMed

Lv, Yang; Cao, Dongsheng; Guo, Fangfang; Qian, Yunliang; Wang, Chen; Wang, Danru

2015-08-01

Reconstruction of the abdominal wall continues to be a challenging problem for plastic surgeons. Transposition of well-vascularized flap tissue is the most effective way to repair composite abdominal wall defects. We retrospectively reviewed the treatment of such patients and assessed the reconstructive technique using combination of an inlay of bioprosthetic materials and a united thigh flap. A retrospective review of patients' records in the department was carried out. In total, 16 patients who underwent immediate abdominal wall reconstruction between 2000 and 2013 were identified. Patients' health status, defect sizes, and surgical technique were obtained from medical charts. The immediate reconstruction surgery of the abdominal wall was successful in all patients. One patient with dermatofibrosarcoma protuberans experienced recurrences at the former site. One patient died because of liver metastases at 21 months after surgery. No incisional hernia or infection in this series of patients was observed. Full-thickness, giant defects of the complicated abdominal wall can be repaired successfully with relatively minor complications using this reconstructive technique. Copyright © 2015 Elsevier Inc. All rights reserved.

Dispersion characteristics of anisotropic unmagnetized ultra-relativistic transverse plasma wave with arbitrary electron degeneracy

NASA Astrophysics Data System (ADS)

Sarfraz, M.; Farooq, H.; Abbas, G.; Noureen, S.; Iqbal, Z.; Rasheed, A.

2018-03-01

Thermal momentum space anisotropy is ubiquitous in many astrophysical and laboratory plasma environments. Using Vlasov-Maxwell's model equations, a generalized polarization tensor for a collisionless ultra-relativistic unmagnetized electron plasma is derived. In particular, the tensor is obtained by considering anisotropy in the momentum space. The integral of moments of Fermi-Dirac distribution function in terms of Polylog functions is used for describing the border line plasma systems (T/e TF e ≈1 ) comprising arbitrary electron degeneracy, where Te and TF e, are thermal and Fermi temperatures, respectively. Furthermore, the effects of variation in thermal momentum space anisotropy on the electron equilibrium number density and the spectrum of electromagnetic waves are analyzed.

Large-scale magnetic fields, non-Gaussianity, and gravitational waves from inflation

NASA Astrophysics Data System (ADS)

Bamba, Kazuharu

2017-12-01

We explore the generation of large-scale magnetic fields in the so-called moduli inflation. The hypercharge electromagnetic fields couple to not only a scalar field but also a pseudoscalar one, so that the conformal invariance of the hypercharge electromagnetic fields can be broken. We explicitly analyze the strength of the magnetic fields on the Hubble horizon scale at the present time, the local non-Gaussianity of the curvature perturbations originating from the massive gauge fields, and the tensor-to-scalar ratio of the density perturbations. As a consequence, we find that the local non-Gaussianity and the tensor-to-scalar ratio are compatible with the recent Planck results.

Counting defects in an instantaneous quench.

PubMed

Ibaceta, D; Calzetta, E

1999-09-01

We consider the formation of defects in a nonequilibrium second-order phase transition induced by an instantaneous quench to zero temperature in a type II superconductor. We perform a full nonlinear simulation where we follow the evolution in time of the local order parameter field. We determine how far into the phase transition theoretical estimates of the defect density based on the Gaussian approximation yield a reliable prediction for the actual density. We also characterize quantitatively some aspects of the out of equilibrium phase transition.

Numerical study of metal oxide hetero-junction solar cells with defects and interface states

NASA Astrophysics Data System (ADS)

Zhu, Le; Shao, Guosheng; Luo, J. K.

2013-05-01

Further to our previous work on ideal metal oxide (MO) hetero-junction solar cells, a systematic simulation has been carried out to investigate the effects of defects and interface states on the cells. Two structures of the window/absorber (WA) and window/absorber/voltage-enhancer (WAV) were modelled with defect concentration, defect energy level, interface state (ISt) density and ISt energy level as parameters. The simulation showed that the defects in the window layer and the voltage-enhancer layer have very limited effects on the performance of the cells, but those in the absorption layer have profound effects on the cell performance. The interface states at the W/A interface have a limited effect on the performance even for a density up to 1013 cm-2, while those at the A/V interface cause the solar cell to deteriorate severely even at a low density of lower than 1 × 1011 cm-2. It also showed that the back surface field (BSF) induced by band gap off-set in the WAV structure loses its function when defects with a modest concentration exist in the absorption layer and does not improve the open voltage at all.

Synchrotron X-ray microbeam diffraction measurements of full elastic long range internal strain and stress tensors in commercial-purity aluminum processed by multiple passes of equal-channel angular pressing

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

Phan, Thien Q.; Levine, Lyle E.; Lee, I-Fang

Synchrotron X-ray microbeam diffraction was used to measure the full elastic long range internal strain and stress tensors of low dislocation density regions within the submicrometer grain/subgrain structure of equal-channel angular pressed (ECAP) aluminum alloy AA1050 after 1, 2, and 8 passes using route B C. This is the first time that full tensors were measured in plastically deformed metals at this length scale. The maximum (most tensile or least compressive) principal elastic strain directions for the unloaded 1 pass sample for the grain/subgrain interiors align well with the pressing direction, and are more random for the 2 and 8more » pass samples. The measurements reported here indicate that the local stresses and strains become increasingly isotropic (homogenized) with increasing ECAP passes using route BC. The average maximum (in magnitude) LRISs are -0.43 σ a for 1 pass, -0.44 σ a for 2 pass, and 0.14 σ a for the 8 pass sample. Furthermore, these LRISs are larger than those reported previously because those earlier measurements were unable to measure the full stress tensor. Significantly, the measured stresses are inconsistent with the two-component composite model.« less

On deformation of complex continuum immersed in a plane space

NASA Astrophysics Data System (ADS)

Kovalev, V. A.; Murashkin, E. V.; Radayev, Y. N.

2018-05-01

The present paper is devoted to mathematical modelling of complex continua deformations considered as immersed in an external plane space. The complex continuum is defined as a differential manifold supplied with metrics induced by the external space. A systematic derivation of strain tensors by notion of isometric immersion of the complex continuum into a plane space of a higher dimension is proposed. Problem of establishing complete systems of irreducible objective strain and extrastrain tensors for complex continuum immersed in an external plane space is resolved. The solution to the problem is obtained by methods of the field theory and the theory of rational algebraic invariants. Strain tensors of the complex continuum are derived as irreducible algebraic invariants of contravariant vectors of the external space emerging as functional arguments in the complex continuum action density. Present analysis is restricted to rational algebraic invariants. Completeness of the considered systems of rational algebraic invariants is established for micropolar elastic continua. Rational syzygies for non-quadratic invariants are discussed. Objective strain tensors (indifferent to frame rotations in the external plane space) for micropolar continuum are alternatively obtained by properly combining multipliers of polar decompositions of deformation and extra-deformation gradients. The latter is realized only for continua immersed in a plane space of the equal mathematical dimension.

Performance of tensor decomposition-based modal identification under nonstationary vibration

NASA Astrophysics Data System (ADS)

Friesen, P.; Sadhu, A.

2017-03-01

Health monitoring of civil engineering structures is of paramount importance when they are subjected to natural hazards or extreme climatic events like earthquake, strong wind gusts or man-made excitations. Most of the traditional modal identification methods are reliant on stationarity assumption of the vibration response and posed difficulty while analyzing nonstationary vibration (e.g. earthquake or human-induced vibration). Recently tensor decomposition based methods are emerged as powerful and yet generic blind (i.e. without requiring a knowledge of input characteristics) signal decomposition tool for structural modal identification. In this paper, a tensor decomposition based system identification method is further explored to estimate modal parameters using nonstationary vibration generated due to either earthquake or pedestrian induced excitation in a structure. The effects of lag parameters and sensor densities on tensor decomposition are studied with respect to the extent of nonstationarity of the responses characterized by the stationary duration and peak ground acceleration of the earthquake. A suite of more than 1400 earthquakes is used to investigate the performance of the proposed method under a wide variety of ground motions utilizing both complete and partial measurements of a high-rise building model. Apart from the earthquake, human-induced nonstationary vibration of a real-life pedestrian bridge is also used to verify the accuracy of the proposed method.

Synchrotron X-ray microbeam diffraction measurements of full elastic long range internal strain and stress tensors in commercial-purity aluminum processed by multiple passes of equal-channel angular pressing

DOE PAGES

Phan, Thien Q.; Levine, Lyle E.; Lee, I-Fang; ...

2016-04-23

Synchrotron X-ray microbeam diffraction was used to measure the full elastic long range internal strain and stress tensors of low dislocation density regions within the submicrometer grain/subgrain structure of equal-channel angular pressed (ECAP) aluminum alloy AA1050 after 1, 2, and 8 passes using route B C. This is the first time that full tensors were measured in plastically deformed metals at this length scale. The maximum (most tensile or least compressive) principal elastic strain directions for the unloaded 1 pass sample for the grain/subgrain interiors align well with the pressing direction, and are more random for the 2 and 8more » pass samples. The measurements reported here indicate that the local stresses and strains become increasingly isotropic (homogenized) with increasing ECAP passes using route BC. The average maximum (in magnitude) LRISs are -0.43 σ a for 1 pass, -0.44 σ a for 2 pass, and 0.14 σ a for the 8 pass sample. Furthermore, these LRISs are larger than those reported previously because those earlier measurements were unable to measure the full stress tensor. Significantly, the measured stresses are inconsistent with the two-component composite model.« less

Orientation of cosmic web filaments with respect to the underlying velocity field

NASA Astrophysics Data System (ADS)

Tempel, E.; Libeskind, N. I.; Hoffman, Y.; Liivamägi, L. J.; Tamm, A.

2014-01-01

The large-scale structure of the Universe is characterized by a web-like structure made of voids, sheets, filaments and knots. The structure of this so-called cosmic web is dictated by the local velocity shear tensor. In particular, the local direction of a filament should be strongly aligned with hat{e}_3, the eigenvector associated with the smallest eigenvalue of the tensor. That conjecture is tested here on the basis of a cosmological simulation. The cosmic web delineated by the halo distribution is probed by a marked point process with interactions (the Bisous model), detecting filaments directly from the halo distribution (P-web). The detected P-web filaments are found to be strongly aligned with the local hat{e}_3: the alignment is within 30° for ˜80 per cent of the elements. This indicates that large-scale filaments defined purely from the distribution of haloes carry more than just morphological information, although the Bisous model does not make any prior assumption on the underlying shear tensor. The P-web filaments are also compared to the structure revealed from the velocity shear tensor itself (V-web). In the densest regions, the P- and V-web filaments overlap well (90 per cent), whereas in lower density regions, the P-web filaments preferentially mark sheets in the V-web.

NMR and NQR parameters of ethanol crystal

NASA Astrophysics Data System (ADS)

Milinković, M.; Bilalbegović, G.

2012-04-01

Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic plane-wave density functional theory are used. The crystal data from X-ray measurements, as well as the structures where either all atomic, or only hydrogen atom positions are optimized in the density functional theory are analyzed. These structural models are also studied by including the semi-empirical van der Waals correction to the density functional theory. Infrared spectra of these five crystal models are calculated.

Studies of Diamonds Using Electron Paramagnetic Resonance and Other Techniques

NASA Astrophysics Data System (ADS)

Zhang, Shigang

Studies of impurities/defects in diamonds grown with the high-temperature high-pressure technique (HTHP) and B- and P-doped diamond films using fast ion implantation and chemical evaporation have been carried out. The main technique employed in the study is electron paramagnetic resonance (EPR). Raman, laser and X-ray fluorescence are also used to characterize the samples. While other commonly used techniques such as infrared (IR) spectroscopy detect no nitrogen in an isotopically enriched ^ {12}C diamond, the clear EPR spectrum consistently measures a nitrogen concentration of about 0.05ppm by calibration against a few standards. The ^{12}C diamond is evaluated to be ideal for optical window application and studies of diamond properties. Neither the EPR lineshape nor the second moment supports a random nitrogen distribution in the ^{12}C diamond. Instead, the average nitrogen distance is found to be larger than the of the random nitrogen distribution. The g-tensor for substitutional nitrogen is found to be axially symmetric along the (111) direction with g_| - g_| = 0.00002(5). In the study of a HTHP IIb blue semiconducting diamond, neutral N is measured with a concentration of 0.02ppm. The result is not well understood since neutral nitrogen is expected to lose its extra electron to boron due to electron-hole recombination. Further studies are suggested to better understand this result. EPR studies of two sets of P-doped diamond films grown using fast ion implantation and chemical incorporation reveal that defect levels caused by diamond doping are still too high for semiconductor applications. As expected, P doping causes a defect level two orders of magnitude higher than B doping, which can be explained by the relatively larger size of P than B. The theoretical analysis based on EPR hyperfine interaction suggest that P forms a shallow donor in diamond and that the electron density at the P site is |psi(0)|^2 = 0.27 times 10^{24} cm^ {-3}. This is consistent with the temperature dependent EPR experimental results. The EPR spectra for all diamond samples I have studied are compared, revealing that the HTHP diamonds show no defect related spectrum, which are commonly observed in natural IIa and IIb diamonds. This result indicates that HTHP diamond has superior quality compared to other diamonds.

Effects of collision cascade density on radiation defect dynamics in 3C-SiC

PubMed Central

Bayu Aji, L. B.; Wallace, J. B.; Kucheyev, S. O.

2017-01-01

Effects of the collision cascade density on radiation damage in SiC remain poorly understood. Here, we study damage buildup and defect interaction dynamics in 3C-SiC bombarded at 100 °C with either continuous or pulsed beams of 500 keV Ne, Ar, Kr, or Xe ions. We find that bombardment with heavier ions, which create denser collision cascades, results in a decrease in the dynamic annealing efficiency and an increase in both the amorphization cross-section constant and the time constant of dynamic annealing. The cascade density behavior of these parameters is non-linear and appears to be uncorrelated. These results demonstrate clearly (and quantitatively) an important role of the collision cascade density in dynamic radiation defect processes in 3C-SiC. PMID:28304397

Effects of collision cascade density on radiation defect dynamics in 3C-SiC

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

Bayu Aji, L. B.; Wallace, J. B.; Kucheyev, S. O.

Effects of the collision cascade density on radiation damage in SiC remain poorly understood. We study damage buildup and defect interaction dynamics in 3C-SiC bombarded at 100 °C with either continuous or pulsed beams of 500 keV Ne, Ar, Kr, or Xe ions. Here, we find that bombardment with heavier ions, which create denser collision cascades, results in a decrease in the dynamic annealing efficiency and an increase in both the amorphization cross-section constant and the time constant of dynamic annealing. The cascade density behavior of these parameters is non-linear and appears to be uncorrelated. Our results demonstrate clearly (andmore » quantitatively) an important role of the collision cascade density in dynamic radiation defect processes in 3C-SiC.« less

Effects of collision cascade density on radiation defect dynamics in 3C-SiC

DOE PAGES

Bayu Aji, L. B.; Wallace, J. B.; Kucheyev, S. O.

2017-03-17

Effects of the collision cascade density on radiation damage in SiC remain poorly understood. We study damage buildup and defect interaction dynamics in 3C-SiC bombarded at 100 °C with either continuous or pulsed beams of 500 keV Ne, Ar, Kr, or Xe ions. Here, we find that bombardment with heavier ions, which create denser collision cascades, results in a decrease in the dynamic annealing efficiency and an increase in both the amorphization cross-section constant and the time constant of dynamic annealing. The cascade density behavior of these parameters is non-linear and appears to be uncorrelated. Our results demonstrate clearly (andmore » quantitatively) an important role of the collision cascade density in dynamic radiation defect processes in 3C-SiC.« less

3D lattice distortions and defect structures in ion-implanted nano-crystals

PubMed Central

Hofmann, Felix; Tarleton, Edmund; Harder, Ross J.; Phillips, Nicholas W.; Ma, Pui-Wai; Clark, Jesse N.; Robinson, Ian K.; Abbey, Brian; Liu, Wenjun; Beck, Christian E.

2017-01-01

Focussed Ion Beam (FIB) milling is a mainstay of nano-scale machining. By manipulating a tightly focussed beam of energetic ions, often gallium (Ga+), FIB can sculpt nanostructures via localised sputtering. This ability to cut solid matter on the nano-scale revolutionised sample preparation across the life, earth and materials sciences. Despite its widespread usage, detailed understanding of the FIB-induced structural damage, intrinsic to the technique, remains elusive. Here we examine the defects caused by FIB in initially pristine objects. Using Bragg Coherent X-ray Diffraction Imaging (BCDI), we are able to spatially-resolve the full lattice strain tensor in FIB-milled gold nano-crystals. We find that every use of FIB causes large lattice distortions. Even very low ion doses, typical of FIB imaging and previously thought negligible, have a dramatic effect. Our results are consistent with a damage microstructure dominated by vacancies, highlighting the importance of free-surfaces in determining which defects are retained. At larger ion fluences, used during FIB-milling, we observe an extended dislocation network that causes stresses far beyond the bulk tensile strength of gold. These observations provide new fundamental insight into the nature of the damage created and the defects that lead to a surprisingly inhomogeneous morphology. PMID:28383028

3D lattice distortions and defect structures in ion-implanted nano-crystals.

PubMed

Hofmann, Felix; Tarleton, Edmund; Harder, Ross J; Phillips, Nicholas W; Ma, Pui-Wai; Clark, Jesse N; Robinson, Ian K; Abbey, Brian; Liu, Wenjun; Beck, Christian E

2017-04-06

Focussed Ion Beam (FIB) milling is a mainstay of nano-scale machining. By manipulating a tightly focussed beam of energetic ions, often gallium (Ga + ), FIB can sculpt nanostructures via localised sputtering. This ability to cut solid matter on the nano-scale revolutionised sample preparation across the life, earth and materials sciences. Despite its widespread usage, detailed understanding of the FIB-induced structural damage, intrinsic to the technique, remains elusive. Here we examine the defects caused by FIB in initially pristine objects. Using Bragg Coherent X-ray Diffraction Imaging (BCDI), we are able to spatially-resolve the full lattice strain tensor in FIB-milled gold nano-crystals. We find that every use of FIB causes large lattice distortions. Even very low ion doses, typical of FIB imaging and previously thought negligible, have a dramatic effect. Our results are consistent with a damage microstructure dominated by vacancies, highlighting the importance of free-surfaces in determining which defects are retained. At larger ion fluences, used during FIB-milling, we observe an extended dislocation network that causes stresses far beyond the bulk tensile strength of gold. These observations provide new fundamental insight into the nature of the damage created and the defects that lead to a surprisingly inhomogeneous morphology.

Time-dependent broken-symmetry density functional theory simulation of the optical response of entangled paramagnetic defects: Color centers in lithium fluoride

NASA Astrophysics Data System (ADS)

Janesko, Benjamin G.

2018-02-01

Parameter-free atomistic simulations of entangled solid-state paramagnetic defects may aid in the rational design of devices for quantum information science. This work applies time-dependent density functional theory (TDDFT) embedded-cluster simulations to a prototype entangled-defect system, namely two adjacent singlet-coupled F color centers in lithium fluoride. TDDFT calculations accurately reproduce the experimental visible absorption of both isolated and coupled F centers. The most accurate results are obtained by combining spin symmetry breaking to simulate strong correlation, a large fraction of exact (Hartree-Fock-like) exchange to minimize the defect electrons' self-interaction error, and a standard semilocal approximation for dynamical correlations between the defect electrons and the surrounding ionic lattice. These results motivate application of two-reference correlated ab initio approximations to the M-center, and application of TDDFT in parameter-free simulations of more complex entangled paramagnetic defect architectures.

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- .

Nitrotyrosine adsorption on defective graphene: A density functional theory study

NASA Astrophysics Data System (ADS)

Majidi, R.; Karami, A. R.

2015-06-01

We have applied density functional theory to study adsorption of nitrotyrosine on perfect and defective graphene sheets. The graphene sheets with Stone-Wales (SW) defect, pentagon-nonagon (5-9) single vacancy, and pentagon-octagon-pentagon (5-8-5) double vacancy were considered. The calculations of adsorption energy showed that nitrotyrosine presents a more strong interaction with defective graphene rather than with perfect graphene sheet. The order of interaction strength is: SW>5-9>5-8-5>perfect graphene. It is found that the electronic properties of perfect and defective graphene are sensitive to the presence of nitrotyrosine. Hence, graphene sheets can be considered as a good sensor for detection of nitrotyrosine molecule which is observed in connection with several human disorders, such as Parkinson's and Alzheimer's disease.

Development of Zinc Tin Nitride for Application as an Earth Abundant Photovoltaic Absorber

NASA Astrophysics Data System (ADS)

Fioretti, Angela N.

In recent years, many new potential absorber materials based on earth-abundant and non-toxic elements have been predicted. These materials, often made in thin film form and known to absorb light 10-1000 times more e ciently than crystalline silicon, could lower module cost and enable broader solar deployment. One such material is zinc tin nitride (ZnSnN 2), a II-IV-nitride analog of the III-nitride materials, which was identified as a suitable solar absorber due to its direct bandgap, large absorption coefficient, and disorder-driven bandgap tunability. Despite these desirable properties, initial attempts at synthesis resulted in degenerate n-type carrier density. Computational work on the point defect formation energies for this material revealed three donor defects were likely the cause; specifically SnZn antisites, VN sites, and ON substitutions. Given this framework, a defect-driven hypothesis was proposed as a starting point for the present work: if each donor defect could be addressed by tuning deposition parameters, n-type degeneracy may be defeated. By using combinatorial co- sputtering to grow compositionally-graded thin film samples, n-type carrier density was reduced by two orders of magnitude compared to state-of-the-art. This reduction in carrier density was observed for zinc-rich samples, which supported the defect-driven hypothesis initially proposed. These results and their implications are the topic of Chapter 2. Further carrier density control in zinc-rich ZTN was achieved via hydrogen incorporation and post-growth annealing. This strategy was hypothesized to operate by passivating acceptor defects to avoid self-compensation, which were then activated by hydrogen drive- out upon annealing. Carrier density was reduced another order of magnitude using this technique, which is presented in Chapter 3. After defeating n-type degeneracy, a deeper understanding of the electronic structure was pursued. Photoluminescence (PL) was used to study electronic structure and recombination pathways in zinc-rich ZTN, and excitonic emission was observed despite its many crystallographic defects. PL results are presented in Chapter 4. Ultimately, this work has advanced the field of ZTN research both technologically and scientifically, by providing strategies for self-doping control and identifying critical defect interactions giving rise to n-type degeneracy and carrier density reduction.

Non scale-invariant density perturbations from chaotic extended inflation

NASA Technical Reports Server (NTRS)

Mollerach, Silvia; Matarrese, Sabino

1991-01-01

Chaotic inflation is analyzed in the frame of scalar-tensor theories of gravity. Fluctuations in the energy density arise from quantum fluctuations of the Brans-Dicke field and of the inflation field. The spectrum of perturbations is studied for a class of models: it is non scale-invarient and, for certain values of the parameters, it has a peak. If the peak appears at astrophysically interesting scales, it may help to reconcile the Cold Dark Matter scenario for structure formation with large scale observations.

A partial differential equation for pseudocontact shift.

PubMed

Charnock, G T P; Kuprov, Ilya

2014-10-07

It is demonstrated that pseudocontact shift (PCS), viewed as a scalar or a tensor field in three dimensions, obeys an elliptic partial differential equation with a source term that depends on the Hessian of the unpaired electron probability density. The equation enables straightforward PCS prediction and analysis in systems with delocalized unpaired electrons, particularly for the nuclei located in their immediate vicinity. It is also shown that the probability density of the unpaired electron may be extracted, using a regularization procedure, from PCS data.

Probing defect states in polycrystalline GaN grown on Si(111) by sub-bandgap laser-excited scanning tunneling spectroscopy

NASA Astrophysics Data System (ADS)

Hsiao, F.-M.; Schnedler, M.; Portz, V.; Huang, Y.-C.; Huang, B.-C.; Shih, M.-C.; Chang, C.-W.; Tu, L.-W.; Eisele, H.; Dunin-Borkowski, R. E.; Ebert, Ph.; Chiu, Y.-P.

2017-01-01

We demonstrate the potential of sub-bandgap laser-excited cross-sectional scanning tunneling microscopy and spectroscopy to investigate the presence of defect states in semiconductors. The characterization method is illustrated on GaN layers grown on Si(111) substrates without intentional buffer layers. According to high-resolution transmission electron microscopy and cathodoluminescence spectroscopy, the GaN layers consist of nanoscale wurtzite and zincblende crystallites with varying crystal orientations and hence contain high defect state densities. In order to discriminate between band-to-band excitation and defect state excitations, we use sub-bandgap laser excitation. We probe a clear increase in the tunnel current at positive sample voltages during sub-bandgap laser illumination for the GaN layer with high defect density, but no effect is found for high quality GaN epitaxial layers. This demonstrates the excitation of free charge carriers at defect states. Thus, sub-bandgap laser-excited scanning tunneling spectroscopy is a powerful complimentary characterization tool for defect states.

Density Functional Calculations of Native Defects in CH 3 NH 3 PbI 3 : Effects of Spin–Orbit Coupling and Self-Interaction Error

DOE PAGES

Du, Mao-Hua

2015-04-02

We know that native point defects play an important role in carrier transport properties of CH3NH3PbI3. However, the nature of many important defects remains controversial due partly to the conflicting results reported by recent density functional theory (DFT) calculations. In this Letter, we show that self-interaction error and the neglect of spin–orbit coupling (SOC) in many previous DFT calculations resulted in incorrect positions of valence and conduction band edges, although their difference, which is the band gap, is in good agreement with the experimental value. Moreover, this problem has led to incorrect predictions of defect-level positions. Hybrid density functional calculations,more » which partially correct the self-interaction error and include the SOC, show that, among native point defects (including vacancies, interstitials, and antisites), only the iodine vacancy and its complexes induce deep electron and hole trapping levels inside of the band gap, acting as nonradiative recombination centers.« less

Photoelectrochemical etching measurement of defect density in GaN grown by nanoheteroepitaxy

NASA Astrophysics Data System (ADS)

Ferdous, M. S.; Sun, X. Y.; Wang, X.; Fairchild, M. N.; Hersee, S. D.

2006-05-01

The density of dislocations in n-type GaN was measured by photoelectrochemical etching. A 10× reduction in dislocation density was observed compared to planar GaN grown at the same time. Cross-sectional transmission electron microscopy studies indicate that defect reduction is due to the mutual cancellation of dislocations with equal and opposite Burger's vectors. The nanoheteroepitaxy sample exhibited significantly higher photoluminescence intensity and higher electron mobility than the planar reference sample.

Self-interaction corrected LDA + U investigations of BiFeO3 properties: plane-wave pseudopotential method

NASA Astrophysics Data System (ADS)

Yaakob, M. K.; Taib, M. F. M.; Lu, L.; Hassan, O. H.; Yahya, M. Z. A.

2015-11-01

The structural, electronic, elastic, and optical properties of BiFeO3 were investigated using the first-principles calculation based on the local density approximation plus U (LDA + U) method in the frame of plane-wave pseudopotential density functional theory. The application of self-interaction corrected LDA + U method improved the accuracy of the calculated properties. Results of structural, electronic, elastic, and optical properties of BiFeO3, calculated using the LDA + U method were in good agreement with other calculation and experimental data; the optimized choice of on-site Coulomb repulsion U was 3 eV for the treatment of strong electronic localized Fe 3d electrons. Based on the calculated band structure and density of states, the on-site Coulomb repulsion U had a significant effect on the hybridized O 2p and Fe 3d states at the valence and the conduction band. Moreover, the elastic stiffness tensor, the longitudinal and shear wave velocities, bulk modulus, Poisson’s ratio, and the Debye temperature were calculated for U = 0, 3, and 6 eV. The elastic stiffness tensor, bulk modulus, sound velocities, and Debye temperature of BiFeO3 consistently decreased with the increase of the U value.

Huge critical current density and tailored superconducting anisotropy in SmFeAsO₀.₈F₀.₁₅ by low-density columnar-defect incorporation.

PubMed

Fang, L; Jia, Y; Mishra, V; Chaparro, C; Vlasko-Vlasov, V K; Koshelev, A E; Welp, U; Crabtree, G W; Zhu, S; Zhigadlo, N D; Katrych, S; Karpinski, J; Kwok, W K

2013-01-01

Iron-based superconductors could be useful for electricity distribution and superconducting magnet applications because of their relatively high critical current densities and upper critical fields. SmFeAsO₀.₈F₀.₁₅ is of particular interest as it has the highest transition temperature among these materials. Here we show that by introducing a low density of correlated nano-scale defects into this material by heavy-ion irradiation, we can increase its critical current density to up to 2 × 10⁷ A cm⁻² at 5 K--the highest ever reported for an iron-based superconductor--without reducing its critical temperature of 50 K. We also observe a notable reduction in the thermodynamic superconducting anisotropy, from 8 to 4 upon irradiation. We develop a model based on anisotropic electron scattering that predicts that the superconducting anisotropy can be tailored via correlated defects in semimetallic, fully gapped type II superconductors.

Microstructure of thermally grown and deposited alumina films probed with positrons

NASA Astrophysics Data System (ADS)

Somieski, Bertram; Hulett, Lester D.; Xu, Jun; Pint, Bruce A.; Tortorelli, Peter F.; Nielsen, Bent; Asoka-Kumar, Palakkal; Suzuki, Ryoichi; Ohdaira, Toshiyuki

1999-03-01

Aluminum oxide films used for corrosion protection of iron and nickel aluminides were generated by substrate oxidation as well as plasma and physical vapor depositions. The films grown by oxidation were crystalline. The others were amorphous. Defect structures of the films were studied by positron spectroscopy techniques. Lifetimes of the positrons, and Doppler broadening of the γ photons generated by their annihilation, were measured as functions of the energies with which they were injected. In this manner, densities and sizes of the defects were determined as functions of depths from the outer surfaces of the films. Alumina films generated by oxidation had high densities of open volume defects, mainly consisting of a few aggregated vacancies. In the outer regions of the films the structures of the defects did not depend on substrate compositions. Positron lifetime measurements, and the S and W parameters extracted from Doppler broadening spectra, showed uniform distributions of defects in the crystalline Al2O3 films grown on nickel aluminide substrates, but these data indicated intermediate layers of higher defect contents at the film/substrate interfaces of oxides grown on iron aluminide substrates. Amorphous films generated by plasma and physical vapor deposition had much larger open volume defects, which caused the average lifetimes of the injected positrons to be significantly longer. The plasma deposited film exhibited a high density of large cavities.

Influence of surface defects on the tensile strength of carbon fibers

NASA Astrophysics Data System (ADS)

Vautard, F.; Dentzer, J.; Nardin, M.; Schultz, J.; Defoort, B.

2014-12-01

The mechanical properties of carbon fibers, especially their tensile properties, are affected by internal and surface defects. In order to asses in what extent the generation of surface defects can result in a loss of the mechanical properties, non-surface treated carbon fibers were oxidized with three different surface treatment processes: electro-chemical oxidation, oxidation in nitric acid, and oxidation in oxygen plasma. Different surface topographies and surface chemistries were obtained, as well as different types and densities of surface defects. The density of surface defects was measured with both a physical approach (Raman spectroscopy) and a chemical approach (Active Surface Area). The tensile properties were evaluated by determining the Weibull modulus and the scale parameter of each reference, after measuring the tensile strength for four different gauge lengths. A relationship between the tensile properties and the nature and density of surface defects was noticed, as large defects largely control the value of the tensile strength. When optimized, some oxidation surface treatment processes can generate surface functional groups as well as an increase of the mechanical properties of the fibers, because of the removal of the contamination layer of pyrolytic carbon generated during the carbonization of the polyacrylonitrile precursor. Oxidation in oxygen plasma revealed to be a promising technology for alternative surface treatment processes, as high levels of functionalization were achieved and a slight improvement of the mechanical properties was obtained too.

The structure and Gel'fand patterns inherent in the Heisenberg supergenerator algebra of dual Liouville-space ||kq{K-tilde.}(k1 - kn)[lambda- tilde],scriptn>> tensors and the Cayley algebra of scalar invariants over a (k1 - kn) field

NASA Astrophysics Data System (ADS)

Temme, F. P.

1991-06-01

For many-body spin cluster problems, dual-symmetry recoupled tensors over Liouville space provide suitable bases for a generalized torque formalism using the Sn-adapted density operator in which to discuss NMR and related techniques. The explicit structure of such tensors is considered in the context of the Cayley algebra of scalar invariants over a field, specified by the inner ki rank labels of the Tkq(kl-kn)s. The pertinence of both lexical combinatorial architectures over inner rank sets and SU2 propagative topologies in specifying the structure of dual recoupling tensors is considered in the context of the Sn partitional aspects of spin clusters. The form of Heisenberg superoperator generators whose algebra underlies the Gel'fand pattern algebra of SU(2) and SU(2)×Sn tensor bases over Liouville space is presented together with both the related s-boson algebras and a description of the associated {||2k 0>>} pattern sets of CF29H carrier space under the appropriate symmetry. These concepts are correlated with recent work on SU(2)×Sn induced symmetry hierarchies over Liouville spin space. The pertinence of this theoretical work to an understanding of multiquantum NMR in Liouville space formalisms is stressed in a discussion of the nature of pathways for intracluster J coupling, which also gives a valuable physical insight into the nature of coherence transfer in more general spin-1/2 systems.

Topological defects control collective dynamics in neural progenitor cell cultures

NASA Astrophysics Data System (ADS)

Kawaguchi, Kyogo; Kageyama, Ryoichiro; Sano, Masaki

2017-04-01

Cultured stem cells have become a standard platform not only for regenerative medicine and developmental biology but also for biophysical studies. Yet, the characterization of cultured stem cells at the level of morphology and of the macroscopic patterns resulting from cell-to-cell interactions remains largely qualitative. Here we report on the collective dynamics of cultured murine neural progenitor cells (NPCs), which are multipotent stem cells that give rise to cells in the central nervous system. At low densities, NPCs moved randomly in an amoeba-like fashion. However, NPCs at high density elongated and aligned their shapes with one another, gliding at relatively high velocities. Although the direction of motion of individual cells reversed stochastically along the axes of alignment, the cells were capable of forming an aligned pattern up to length scales similar to that of the migratory stream observed in the adult brain. The two-dimensional order of alignment within the culture showed a liquid-crystalline pattern containing interspersed topological defects with winding numbers of +1/2 and -1/2 (half-integer due to the nematic feature that arises from the head-tail symmetry of cell-to-cell interaction). We identified rapid cell accumulation at +1/2 defects and the formation of three-dimensional mounds. Imaging at the single-cell level around the defects allowed us to quantify the velocity field and the evolving cell density; cells not only concentrate at +1/2 defects, but also escape from -1/2 defects. We propose a generic mechanism for the instability in cell density around the defects that arises from the interplay between the anisotropic friction and the active force field.

Energy transfer networks: Quasicontinuum photoluminescence linked to high densities of defects

DOE PAGES

Laurence, Ted A.; Ly, Sonny; Bude, Jeff D.; ...

2017-11-06

In a series of studies related to laser-induced damage of optical materials and deposition of plastics, we discovered a broadly emitting photoluminescence with fast lifetimes that we termed quasicontinuum photoluminescence (QC-PL). Here in this paper, we suggest that a high density of optically active defects leads to QC-PL, where interactions between defects affect the temporal and spectral characteristics of both excitation and emission. We develop a model that predicts the temporal characteristics of QC-PL, based on energy transfer interactions between high densities of defects. Our model does not explain all spectral broadening and redshifts found in QC-PL, since we domore » not model spectral changes in defects due to proximity to other defects. However, we do provide an example of a well-defined system that exhibits the QC-PL characteristics of a distribution in shortened lifetimes and broadened, redshifted energy levels: an organic chromophore (fluorescein) that has been dried rapidly on a fused silica surface. Recently, we showed that regions of fused silica exposed to up to 1 billion high-fluence laser shots at 351 rm nm at subdamage fluences exhibit significant transmission losses at the surface. Here, we find that these laser-exposed regions also exhibit QC-PL. Increases in the density of induced defects on these laser-exposed surfaces, as measured by the local transmission loss, lead to decreases in the observed lifetime and redshifts in the spectrum of the QC-PL, consistent with our explanation for QC-PL. In conclusion, we have found QC-PL in an increasing variety of situations and materials, and we believe it is a phenomenon commonly found on surfaces and nanostructured materials.« less

Energy transfer networks: Quasicontinuum photoluminescence linked to high densities of defects

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

Laurence, Ted A.; Ly, Sonny; Bude, Jeff D.

In a series of studies related to laser-induced damage of optical materials and deposition of plastics, we discovered a broadly emitting photoluminescence with fast lifetimes that we termed quasicontinuum photoluminescence (QC-PL). Here in this paper, we suggest that a high density of optically active defects leads to QC-PL, where interactions between defects affect the temporal and spectral characteristics of both excitation and emission. We develop a model that predicts the temporal characteristics of QC-PL, based on energy transfer interactions between high densities of defects. Our model does not explain all spectral broadening and redshifts found in QC-PL, since we domore » not model spectral changes in defects due to proximity to other defects. However, we do provide an example of a well-defined system that exhibits the QC-PL characteristics of a distribution in shortened lifetimes and broadened, redshifted energy levels: an organic chromophore (fluorescein) that has been dried rapidly on a fused silica surface. Recently, we showed that regions of fused silica exposed to up to 1 billion high-fluence laser shots at 351 rm nm at subdamage fluences exhibit significant transmission losses at the surface. Here, we find that these laser-exposed regions also exhibit QC-PL. Increases in the density of induced defects on these laser-exposed surfaces, as measured by the local transmission loss, lead to decreases in the observed lifetime and redshifts in the spectrum of the QC-PL, consistent with our explanation for QC-PL. In conclusion, we have found QC-PL in an increasing variety of situations and materials, and we believe it is a phenomenon commonly found on surfaces and nanostructured materials.« less

Energy transfer networks: Quasicontinuum photoluminescence linked to high densities of defects

NASA Astrophysics Data System (ADS)

Laurence, Ted A.; Ly, Sonny; Bude, Jeff D.; Baxamusa, Salmaan H.; Lepró, Xavier; Ehrmann, Paul

2017-11-01

In a series of studies related to laser-induced damage of optical materials and deposition of plastics, we discovered a broadly emitting photoluminescence with fast lifetimes that we termed quasicontinuum photoluminescence (QC-PL). Here, we suggest that a high density of optically active defects leads to QC-PL, where interactions between defects affect the temporal and spectral characteristics of both excitation and emission. We develop a model that predicts the temporal characteristics of QC-PL, based on energy transfer interactions between high densities of defects. Our model does not explain all spectral broadening and redshifts found in QC-PL, since we do not model spectral changes in defects due to proximity to other defects. However, we do provide an example of a well-defined system that exhibits the QC-PL characteristics of a distribution in shortened lifetimes and broadened, redshifted energy levels: an organic chromophore (fluorescein) that has been dried rapidly on a fused silica surface. Recently, we showed that regions of fused silica exposed to up to 1 billion high-fluence laser shots at 351 rm nm at subdamage fluences exhibit significant transmission losses at the surface. Here, we find that these laser-exposed regions also exhibit QC-PL. Increases in the density of induced defects on these laser-exposed surfaces, as measured by the local transmission loss, lead to decreases in the observed lifetime and redshifts in the spectrum of the QC-PL, consistent with our explanation for QC-PL. We have found QC-PL in an increasing variety of situations and materials, and we believe it is a phenomenon commonly found on surfaces and nanostructured materials.

Visual Field Defects and Retinal Ganglion Cell Losses in Human Glaucoma Patients

PubMed Central

Harwerth, Ronald S.; Quigley, Harry A.

2007-01-01

Objective The depth of visual field defects are correlated with retinal ganglion cell densities in experimental glaucoma. This study was to determine whether a similar structure-function relationship holds for human glaucoma. Methods The study was based on retinal ganglion cell densities and visual thresholds of patients with documented glaucoma (Kerrigan-Baumrind, et al.) The data were analyzed by a model that predicted ganglion cell densities from standard clinical perimetry, which were then compared to histologic cell counts. Results The model, without free parameters, produced accurate and relatively precise quantification of ganglion cell densities associated with visual field defects. For 437 sets of data, the unity correlation for predicted vs. measured cell densities had a coefficient of determination of 0.39. The mean absolute deviation of the predicted vs. measured values was 2.59 dB, the mean and SD of the distribution of residual errors of prediction was -0.26 ± 3.22 dB. Conclusions Visual field defects by standard clinical perimetry are proportional to neural losses caused by glaucoma. Clinical Relevance The evidence for quantitative structure-function relationships provides a scientific basis of interpreting glaucomatous neuropathy from visual thresholds and supports the application of standard perimetry to establish the stage of the disease. PMID:16769839

OPTOELECTRONIC PROPERTIES AND THE GAP STATE DISTRIBUTION IN a-Si, Ge ALLOYS

NASA Astrophysics Data System (ADS)

Aljishi, S.; Smith, Z. E.; Wagner, S.

In this article we review optical and electronic transport data measured in amorphous silicon-germanium alloys with the goal of identifying the density of states as a function of alloy composition. The results show that while alloying a-Si:H with germanium has little effect on the valence band tail, the conduction band tail density of states is increased dramatically. Defect distributions both above and below midgap are detected and identified with the dangling bond D+/° and D°/- states. The density of deep defects below midgap increases exponentially with germanium content. Above midgap, a large concentration of defects lying between 0.3 and 0.5 eV below the conduction band edge has a strong effect on transient electron transport.

Analysis of defect structure in silicon. Characterization of SEMIX material. Silicon sheet growth development for the large area silicon sheet task of the low-cost solar array project

NASA Technical Reports Server (NTRS)

Natesh, R.; Stringfellow, G. B.; Virkar, A. V.; Dunn, J.; Guyer, T.

1983-01-01

Statistically significant quantitative structural imperfection measurements were made on samples from ubiquitous crystalline process (UCP) Ingot 5848 - 13C. Important correlation was obtained between defect densities, cell efficiency, and diffusion length. Grain boundary substructure displayed a strong influence on the conversion efficiency of solar cells from Semix material. Quantitative microscopy measurements gave statistically significant information compared to other microanalytical techniques. A surface preparation technique to obtain proper contrast of structural defects suitable for quantimet quantitative image analyzer (QTM) analysis was perfected and is used routinely. The relationships between hole mobility and grain boundary density was determined. Mobility was measured using the van der Pauw technique, and grain boundary density was measured using quantitative microscopy technique. Mobility was found to decrease with increasing grain boundary density.

Automated Defect and Correlation Length Analysis of Block Copolymer Thin Film Nanopatterns

PubMed Central

Murphy, Jeffrey N.; Harris, Kenneth D.; Buriak, Jillian M.

2015-01-01

Line patterns produced by lamellae- and cylinder-forming block copolymer (BCP) thin films are of widespread interest for their potential to enable nanoscale patterning over large areas. In order for such patterning methods to effectively integrate with current technologies, the resulting patterns need to have low defect densities, and be produced in a short timescale. To understand whether a given polymer or annealing method might potentially meet such challenges, it is necessary to examine the evolution of defects. Unfortunately, few tools are readily available to researchers, particularly those engaged in the synthesis and design of new polymeric systems with the potential for patterning, to measure defects in such line patterns. To this end, we present an image analysis tool, which we have developed and made available, to measure the characteristics of such patterns in an automated fashion. Additionally we apply the tool to six cylinder-forming polystyrene-block-poly(2-vinylpyridine) polymers thermally annealed to explore the relationship between the size of each polymer and measured characteristics including line period, line-width, defect density, line-edge roughness (LER), line-width roughness (LWR), and correlation length. Finally, we explore the line-edge roughness, line-width roughness, defect density, and correlation length as a function of the image area sampled to determine each in a more rigorous fashion. PMID:26207990

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

Gomes, C.; Bertolami, O.; Rosa, J.G., E-mail: claudio.gomes@fc.up.pt, E-mail: joao.rosa@ua.pt, E-mail: orfeu.bertolami@fc.up.pt

We study inflationary scenarios driven by a scalar field in the presence of a non-minimal coupling between matter and curvature. We show that the Friedmann equation can be significantly modified when the energy density during inflation exceeds a critical value determined by the non-minimal coupling, which in turn may considerably modify the spectrum of primordial perturbations and the inflationary dynamics. In particular, we show that these models are characterised by a consistency relation between the tensor-to-scalar ratio and the tensor spectral index that can differ significantly from the predictions of general relativity. We also give examples of observational predictions formore » some of the most commonly considered potentials and use the results of the Planck collaboration to set limits on the scale of the non-minimal coupling.« less

Frictional Magneto-Coulomb Drag in Graphene Double-Layer Heterostructures.

PubMed

Liu, Xiaomeng; Wang, Lei; Fong, Kin Chung; Gao, Yuanda; Maher, Patrick; Watanabe, Kenji; Taniguchi, Takashi; Hone, James; Dean, Cory; Kim, Philip

2017-08-04

Coulomb interaction between two closely spaced parallel layers of conductors can generate the frictional drag effect by interlayer Coulomb scattering. Employing graphene double layers separated by few-layer hexagonal boron nitride, we investigate density tunable magneto- and Hall drag under strong magnetic fields. The observed large magnetodrag and Hall-drag signals can be related with Laudau level filling status of the drive and drag layers. We find that the sign and magnitude of the drag resistivity tensor can be quantitatively correlated to the variation of magnetoresistivity tensors in the drive and drag layers, confirming a theoretical formula for magnetodrag in the quantum Hall regime. The observed weak temperature dependence and ∼B^{2} dependence of the magnetodrag are qualitatively explained by Coulomb scattering phase-space argument.

Effect of lattice defects on Hele-Shaw flow over an etched lattice

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

Decker, E.L.; Ignes-Mullol, J.; Baratt, A.

We examine the patterns formed by injecting nitrogen gas into the center of a horizontal, radial Hele-Shaw cell filled with paraffin oil. We use smooth plates and etched plates with lattices having different amounts of defects (0{endash}10&hthinsp;{percent}). In all cases, a quantitative measure of the pattern ramification shows a regular trend with injection rate and cell gap, such that the dimensionless perimeter scales with the dimensionless time. By adding defects to the lattice, we observe increased branching in the pattern morphologies. However, even in this case, the scaling behavior persists. Only the prefactor of the scaling function shows a dependencemore » on the defect density. For different lattice defect densities, we examine the nature of the different morphology phases. {copyright} {ital 1999} {ital The American Physical Society}« less

Evaluation of nondestructive testing techniques for the space shuttle nonmetallic thermal protection system

NASA Technical Reports Server (NTRS)

Tiede, D. A.

1972-01-01

A program was conducted to evaluate nondestructive analysis techniques for the detection of defects in rigidized surface insulation (a candidate material for the Space Shuttle thermal protection system). Uncoated, coated, and coated and bonded samples with internal defects (voids, cracks, delaminations, density variations, and moisture content), coating defects (holes, cracks, thickness variations, and loss of adhesion), and bondline defects (voids and unbonds) were inspected by X-ray radiography, acoustic, microwave, high-frequency ultrasonic, beta backscatter, thermal, holographic, and visual techniques. The detectability of each type of defect was determined for each technique (when applicable). A possible relationship between microwave reflection measurements (or X-ray-radiography density measurements) and the tensile strength was established. A possible approach for in-process inspection using a combination of X-ray radiography, acoustic, microwave, and holographic techniques was recommended.

Basis adaptation in homogeneous chaos spaces

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

Tipireddy, Ramakrishna; Ghanem, Roger

2014-02-01

We present a new meth for the characterization of subspaces associated with low-dimensional quantities of interet (QoI). The probability density function of these QoI is found to be concentrated around one-dimensional subspaces for which we develop projection operators. Our approach builds on the properties of Gaussian Hilbert spaces and associated tensor product spaces.

The Scattering of Particles with Spin from Targets with Spin

ERIC Educational Resources Information Center

Stewart, Noel M.

1978-01-01

The density matrix is used to obtain an expression for the mean value of any spin operator in the scattering of particles with arbitrary spin. The example of spin-1/2-spin-1 scattering is developed and physical information obtained by establishing connections with the polarization tensor and Wolfenstein observables. (Author/GA)

Theoretical study of NMR, infrared and Raman spectra on triple-decker phthalocyanines

NASA Astrophysics Data System (ADS)

Suzuki, Atsushi; Oku, Takeo

2016-02-01

Electronic structures and magnetic properties of multi-decker phthalocyanines were studied by theoretical calculation. Electronic structures, excited processes at multi-states, isotropic chemical shifts of 13C, 14N and 1H-nuclear magnetic resonance (NMR), principle V-tensor in electronic field gradient (EFG) tensor and asymmetry parameters (η), vibration mode in infrared (IR) and Raman spectra of triple-decker phthalocyanines were calculated by density functional theory (DFT) and time-dependent DFT using B3LYP as basis function. Electron density distribution was delocalized on the phthalocyanine rings with electron static potential. Considerable separation of chemical shifts in 13C, 14N and 1H-NMR was originated from nuclear spin interaction between nitrogen and carbon atoms, nuclear quadrupole interaction based on EFG and η of central metal under crystal field. Calculated optical absorption at multi-excited process was derived from overlapping π-orbital on the phthalocyanine rings. The vibration modes in IR and Raman spectra were based on in-plane deformation and stretching vibrations of metal-ligand coordination bond on the deformed structure.

Quantum heating as an alternative of reheating

NASA Astrophysics Data System (ADS)

Akhmedov, Emil T.; Bascone, Francesco

2018-02-01

To model a realistic situation for the beginning we consider massive real scalar ϕ4 theory in a (1 +1 )-dimensional asymptotically static Minkowski spacetime with an intermediate stage of expansion. To have an analytic headway we assume that scalars have a big mass. At past and future infinities of the background we have flat Minkowski regions which are joint by the inflationary expansion region. We use the tree-level Keldysh propagator in the theory in question to calculate the expectation value of the stress-energy tensor which is, thus, due to the excitations of the zero-point fluctuations. Then we show that even for large mass, if the de Sitter expansion stage is long enough, the quantum loop corrections to the expectation value of the stress-energy tensor are not negligible in comparison with the tree-level contribution. That is revealed itself via the excitation of the higher-point fluctuations of the exact modes: during the expansion stage a nonzero particle number density for the exact modes is generated. This density is not Planckian and serves as a quench which leads to a thermalization in the out Minkowski stage.

The Relationship between Neurite Density Measured with Confocal Microscopy in a Cleared Mouse Brain and Metrics Obtained from Diffusion Tensor and Diffusion Kurtosis Imaging

PubMed Central

Irie, Ryusuke; Kamagata, Koji; Kerever, Aurelien; Ueda, Ryo; Yokosawa, Suguru; Otake, Yosuke; Ochi, Hisaaki; Yoshizawa, Hidekazu; Hayashi, Ayato; Tagawa, Kazuhiko; Okazawa, Hitoshi; Takahashi, Kohske; Sato, Kanako; Hori, Masaaki; Arikawa-Hirasawa, Eri; Aoki, Shigeki

2018-01-01

Purpose: Diffusional kurtosis imaging (DKI) enables sensitive measurement of tissue microstructure by quantifying the non-Gaussian diffusion of water. Although DKI is widely applied in many situations, histological correlation with DKI analysis is lacking. The purpose of this study was to determine the relationship between DKI metrics and neurite density measured using confocal microscopy of a cleared mouse brain. Methods: One thy-1 yellow fluorescent protein 16 mouse was deeply anesthetized and perfusion fixation was performed. The brain was carefully dissected out and whole-brain MRI was performed using a 7T animal MRI system. DKI and diffusion tensor imaging (DTI) data were obtained. After the MRI scan, brain sections were prepared and then cleared using aminoalcohols (CUBIC). Confocal microscopy was performed using a two-photon confocal microscope with a laser. Forty-eight ROIs were set on the caudate putamen, seven ROIs on the anterior commissure, and seven ROIs on the ventral hippocampal commissure on the confocal microscopic image and a corresponding MR image. In each ROI, histological neurite density and the metrics of DKI and DTI were calculated. The correlations between diffusion metrics and neurite density were analyzed using Pearson correlation coefficient analysis. Results: Mean kurtosis (MK) (P = 5.2 × 10−9, r = 0.73) and radial kurtosis (P = 2.3 × 10−9, r = 0.74) strongly correlated with neurite density in the caudate putamen. The correlation between fractional anisotropy (FA) and neurite density was moderate (P = 0.0030, r = 0.42). In the anterior commissure and the ventral hippocampal commissure, neurite density and FA are very strongly correlated (P = 1.3 × 10−5, r = 0.90). MK in these areas were very high value and showed no significant correlation (P = 0.48). Conclusion: DKI accurately reflected neurite density in the area with crossing fibers, potentially allowing evaluation of complex microstructures. PMID:29213008

The Relationship between Neurite Density Measured with Confocal Microscopy in a Cleared Mouse Brain and Metrics Obtained from Diffusion Tensor and Diffusion Kurtosis Imaging.

PubMed

Irie, Ryusuke; Kamagata, Koji; Kerever, Aurelien; Ueda, Ryo; Yokosawa, Suguru; Otake, Yosuke; Ochi, Hisaaki; Yoshizawa, Hidekazu; Hayashi, Ayato; Tagawa, Kazuhiko; Okazawa, Hitoshi; Takahashi, Kohske; Sato, Kanako; Hori, Masaaki; Arikawa-Hirasawa, Eri; Aoki, Shigeki

2018-04-10

Diffusional kurtosis imaging (DKI) enables sensitive measurement of tissue microstructure by quantifying the non-Gaussian diffusion of water. Although DKI is widely applied in many situations, histological correlation with DKI analysis is lacking. The purpose of this study was to determine the relationship between DKI metrics and neurite density measured using confocal microscopy of a cleared mouse brain. One thy-1 yellow fluorescent protein 16 mouse was deeply anesthetized and perfusion fixation was performed. The brain was carefully dissected out and whole-brain MRI was performed using a 7T animal MRI system. DKI and diffusion tensor imaging (DTI) data were obtained. After the MRI scan, brain sections were prepared and then cleared using aminoalcohols (CUBIC). Confocal microscopy was performed using a two-photon confocal microscope with a laser. Forty-eight ROIs were set on the caudate putamen, seven ROIs on the anterior commissure, and seven ROIs on the ventral hippocampal commissure on the confocal microscopic image and a corresponding MR image. In each ROI, histological neurite density and the metrics of DKI and DTI were calculated. The correlations between diffusion metrics and neurite density were analyzed using Pearson correlation coefficient analysis. Mean kurtosis (MK) (P = 5.2 × 10 -9 , r = 0.73) and radial kurtosis (P = 2.3 × 10 -9 , r = 0.74) strongly correlated with neurite density in the caudate putamen. The correlation between fractional anisotropy (FA) and neurite density was moderate (P = 0.0030, r = 0.42). In the anterior commissure and the ventral hippocampal commissure, neurite density and FA are very strongly correlated (P = 1.3 × 10 -5 , r = 0.90). MK in these areas were very high value and showed no significant correlation (P = 0.48). DKI accurately reflected neurite density in the area with crossing fibers, potentially allowing evaluation of complex microstructures.

Four-Component Relativistic Density-Functional Theory Calculations of Nuclear Spin-Rotation Constants: Relativistic Effects in p-Block Hydrides.

PubMed

Komorovsky, Stanislav; Repisky, Michal; Malkin, Elena; Demissie, Taye B; Ruud, Kenneth

2015-08-11

We present an implementation of the nuclear spin-rotation (SR) constants based on the relativistic four-component Dirac-Coulomb Hamiltonian. This formalism has been implemented in the framework of the Hartree-Fock and Kohn-Sham theory, allowing assessment of both pure and hybrid exchange-correlation functionals. In the density-functional theory (DFT) implementation of the response equations, a noncollinear generalized gradient approximation (GGA) has been used. The present approach enforces a restricted kinetic balance condition for the small-component basis at the integral level, leading to very efficient calculations of the property. We apply the methodology to study relativistic effects on the spin-rotation constants by performing calculations on XHn (n = 1-4) for all elements X in the p-block of the periodic table and comparing the effects of relativity on the nuclear SR tensors to that observed for the nuclear magnetic shielding tensors. Correlation effects as described by the density-functional theory are shown to be significant for the spin-rotation constants, whereas the differences between the use of GGA and hybrid density functionals are much smaller. Our calculated relativistic spin-rotation constants at the DFT level of theory are only in fair agreement with available experimental data. It is shown that the scaling of the relativistic effects for the spin-rotation constants (varying between Z(3.8) and Z(4.5)) is as strong as for the chemical shieldings but with a much smaller prefactor.

Relativistic theory of particles in a scattering flow III: photon transport.

NASA Astrophysics Data System (ADS)

Achterberg, A.; Norman, C. A.

2018-06-01

We use the theory developed in Achterberg & Norman (2018a) and Achterberg & Norman (2018b) to calculate the stress due to photons that are scattered elastically by a relativistic flow. We show that the energy-momentum tensor of the radiation takes the form proposed by Eckart (1940). In particular we show that no terms associated with a bulk viscosity appear if one makes the diffusion approximation for radiation transport and treats the radiation as a separate fluid. We find only shear (dynamic) viscosity terms and heat flow terms in our expression for the energy-momentum tensor. This conclusion holds quite generally for different forms of scattering: Krook-type integral scattering, diffusive (Fokker-Planck) scattering and Thomson scattering. We also derive the transport equation in the diffusion approximation that shows the effects of the flow on the photon gas in the form of a combination of adiabatic heating and an irreversible heating term. We find no diffusive changes to the comoving number density and energy density of the scattered photons, in contrast with some published results in Radiation Hydrodynamics. It is demonstrated that these diffusive corrections to the number- and energy density of the photons are in fact higher-order terms that can (and should) be neglected in the diffusion approximation. Our approach eliminates these terms at the root of the expansion that yields the anisotropic terms in the phase-space density of particles and photons, the terms responsible for the photon viscosity.

Technical and investigative support for high density digital satellite recording systems

NASA Technical Reports Server (NTRS)

Schultz, R. A.

1982-01-01

Dropout and defect classification are discussed with emphasis on how surface defects responsible for electronic dropouts were identified, what affect various defects could have on the application of tapes to satellite tape recorders (STR), and what type of defects might be field correctable after production of the tape but prior to installation in the STR.

Phase stability tuning in the NbxZr1-xN thin-film system for large stacking fault density and enhanced mechanical strength

NASA Astrophysics Data System (ADS)

Joelsson, T.; Hultman, L.; Hugosson, H. W.; Molina-Aldareguia, J. M.

2005-03-01

The phase stability of hexagonal WC-structure and cubic NaCl-structure 4d transition metal nitrides was calculated using first-principles density functional theory. It is predicted that there is a multiphase or polytypic region for the 4d transition metal nitrides with a valence electron concentration around 9.5 to 9.7 per formula unit. For verification, epitaxial NbxZr1-xN (0⩽x⩽1) was grown by reactive magnetron sputter deposition on MgO(001) substrates and analyzed with transmission electron microscopy (TEM) and x-ray diffraction. The defects observed in the films were threading dislocations due to nucleation and growth on the lattice-mismatched substrate and planar defects (stacking faults) parallel to the substrate surface. The highest defect density was found at the x =0.5 composition. The nanoindentation hardness of the films varied between 21GPa for the binary nitrides, and 26GPa for Nb0.5Zr0.5N. Unlike the cubic binary nitrides, no slip on the preferred ⟨11¯0⟩{110} slip system was observed. The increase in hardness is attributed to the increase in defect density at x =0.5, as the defects act as obstacles for dislocation glide during deformation. The findings present routes for the design of wear-resistant nitride coatings by phase stability tuning.

Characterizing Atomistic Geometries and Potential Functions Using Strain Functionals

NASA Astrophysics Data System (ADS)

Kober, Edward; Mathew, Nithin; Rudin, Sven

2017-06-01

We demonstrate the use of strain tensor functionals for characterizing arbitrarily ordered atomistic structures. This approach defines a Gaussian-weighted neighborhood around each atom and characterizes that local geometry in terms of n-th order strain tensors, which are equivalent to the n-th order moments/derivatives of the neighborhood. Fourth order expansions can distinguish the cubic structures (and deformations thereof), but sixth order expansions are required to fully characterize hexagonal structures. These functions are continuous and smooth and much less sensitive to thermal fluctuations than other descriptors based on discrete neighborhoods. Reducing these metrics to rotational invariant descriptors allows a large number of defect structures to be readily identified and forms the basis of a classification scheme that allows molecular dynamics simulations to be readily analyzed. Applications to the analysis of shock waves impinging on samples of Cu, Ta and Ti will be presented. The method has been extended to vector fields as well, enabling the local stress to be cast in terms of rotationally invariant functions as well. The stress-strain correlations can then be used as the basis for developing and analyzing potential functions.

Universality for shape dependence of Casimir effects from Weyl anomaly

NASA Astrophysics Data System (ADS)

Miao, Rong-Xin; Chu, Chong-Sun

2018-03-01

We reveal elegant relations between the shape dependence of the Casimir effects and Weyl anomaly in boundary conformal field theories (BCFT). We show that for any BCFT which has a description in terms of an effective action, the near boundary divergent behavior of the renormalized stress tensor is completely determined by the central charges of the theory. These relations are verified by free BCFTs. We also test them with holographic models of BCFT and find exact agreement. We propose that these relations between Casimir coefficients and central charges hold for any BCFT. With the holographic models, we reproduce not only the precise form of the near boundary divergent behavior of the stress tensor, but also the surface counter term that is needed to make the total energy finite. As they are proportional to the central charges, the near boundary divergence of the stress tensor must be physical and cannot be dropped by further artificial renormalization. Our results thus provide affirmative support on the physical nature of the divergent energy density near the boundary, whose reality has been a long-standing controversy in the literature.

Search for Tensor, Vector, and Scalar Polarizations in the Stochastic Gravitational-Wave Background

NASA Astrophysics Data System (ADS)

Abbott, B. P.; Abbott, R.; Abbott, T. D.; Acernese, F.; Ackley, K.; Adams, C.; Adams, T.; Addesso, P.; Adhikari, R. X.; Adya, V. B.; Affeldt, C.; Afrough, M.; Agarwal, B.; Agathos, M.; Agatsuma, K.; Aggarwal, N.; Aguiar, O. D.; Aiello, L.; Ain, A.; Ajith, P.; Allen, B.; Allen, G.; Allocca, A.; Altin, P. A.; Amato, A.; Ananyeva, A.; Anderson, S. B.; Anderson, W. G.; Angelova, S. V.; Antier, S.; Appert, S.; Arai, K.; Araya, M. C.; Areeda, J. S.; Arnaud, N.; Ascenzi, S.; Ashton, G.; Ast, M.; Aston, S. M.; Astone, P.; Atallah, D. V.; Aufmuth, P.; Aulbert, C.; AultONeal, K.; Austin, C.; Avila-Alvarez, A.; Babak, S.; Bacon, P.; Bader, M. K. M.; Bae, S.; Baker, P. T.; Baldaccini, F.; Ballardin, G.; Ballmer, S. W.; Banagiri, S.; Barayoga, J. C.; Barclay, S. E.; Barish, B. C.; Barker, D.; Barkett, K.; Barone, F.; Barr, B.; Barsotti, L.; Barsuglia, M.; Barta, D.; Bartlett, J.; Bartos, I.; Bassiri, R.; Basti, A.; Batch, J. C.; Bawaj, M.; Bayley, J. C.; Bazzan, M.; Bécsy, B.; Beer, C.; Bejger, M.; Belahcene, I.; Bell, A. S.; Berger, B. K.; Bergmann, G.; Bero, J. J.; Berry, C. P. L.; Bersanetti, D.; Bertolini, A.; Betzwieser, J.; Bhagwat, S.; Bhandare, R.; Bilenko, I. A.; Billingsley, G.; Billman, C. R.; Birch, J.; Birney, R.; Birnholtz, O.; Biscans, S.; Biscoveanu, S.; Bisht, A.; Bitossi, M.; Biwer, C.; Bizouard, M. A.; Blackburn, J. K.; Blackman, J.; Blair, C. D.; Blair, D. G.; Blair, R. M.; Bloemen, S.; Bock, O.; Bode, N.; Boer, M.; Bogaert, G.; Bohe, A.; Bondu, F.; Bonilla, E.; Bonnand, R.; Boom, B. A.; Bork, R.; Boschi, V.; Bose, S.; Bossie, K.; Bouffanais, Y.; Bozzi, A.; Bradaschia, C.; Brady, P. R.; Branchesi, M.; Brau, J. E.; Briant, T.; Brillet, A.; Brinkmann, M.; Brisson, V.; Brockill, P.; Broida, J. E.; Brooks, A. F.; Brown, D. A.; Brown, D. D.; Brunett, S.; Buchanan, C. C.; Buikema, A.; Bulik, T.; Bulten, H. J.; Buonanno, A.; Buskulic, D.; Buy, C.; Byer, R. L.; Cabero, M.; Cadonati, L.; Cagnoli, G.; Cahillane, C.; Calderón Bustillo, J.; Callister, T. A.; Calloni, E.; Camp, J. B.; Canepa, M.; Canizares, P.; Cannon, K. C.; Cao, H.; Cao, J.; Capano, C. D.; Capocasa, E.; Carbognani, F.; Caride, S.; Carney, M. F.; Diaz, J. Casanueva; Casentini, C.; Caudill, S.; Cavaglià, M.; Cavalier, F.; Cavalieri, R.; Cella, G.; Cepeda, C. B.; Cerdá-Durán, P.; Cerretani, G.; Cesarini, E.; Chamberlin, S. J.; Chan, M.; Chao, S.; Charlton, P.; Chase, E.; Chassande-Mottin, E.; Chatterjee, D.; Cheeseboro, B. D.; Chen, H. Y.; Chen, X.; Chen, Y.; Cheng, H.-P.; Chia, H.; Chincarini, A.; Chiummo, A.; Chmiel, T.; Cho, H. S.; Cho, M.; Chow, J. H.; Christensen, N.; Chu, Q.; Chua, A. J. K.; Chua, S.; Chung, A. K. W.; Chung, S.; Ciani, G.; Ciolfi, R.; Cirelli, C. E.; Cirone, A.; Clara, F.; Clark, J. A.; Clearwater, P.; Cleva, F.; Cocchieri, C.; Coccia, E.; Cohadon, P.-F.; Cohen, D.; Colla, A.; Collette, C. G.; Cominsky, L. R.; Constancio, M.; Conti, L.; Cooper, S. J.; Corban, P.; Corbitt, T. R.; Cordero-Carrión, I.; Corley, K. R.; Cornish, N.; Corsi, A.; Cortese, S.; Costa, C. A.; Coughlin, E.; Coughlin, M. W.; Coughlin, S. B.; Coulon, J.-P.; Countryman, S. T.; Couvares, P.; Covas, P. B.; Cowan, E. E.; Coward, D. M.; Cowart, M. J.; Coyne, D. C.; Coyne, R.; Creighton, J. D. E.; Creighton, T. D.; Cripe, J.; Crowder, S. G.; Cullen, T. J.; Cumming, A.; Cunningham, L.; Cuoco, E.; Canton, T. Dal; Dálya, G.; Danilishin, S. L.; D'Antonio, S.; Danzmann, K.; Dasgupta, A.; Da Silva Costa, C. F.; Dattilo, V.; Dave, I.; Davier, M.; Davis, D.; Daw, E. J.; Day, B.; De, S.; DeBra, D.; Degallaix, J.; De Laurentis, M.; Deléglise, S.; Del Pozzo, W.; Demos, N.; Denker, T.; Dent, T.; De Pietri, R.; Dergachev, V.; De Rosa, R.; DeRosa, R. T.; De Rossi, C.; DeSalvo, R.; de Varona, O.; Devenson, J.; Dhurandhar, S.; Díaz, M. C.; Di Fiore, L.; Di Giovanni, M.; Di Girolamo, T.; Di Lieto, A.; Di Pace, S.; Di Palma, I.; Di Renzo, F.; Doctor, Z.; Dolique, V.; Donovan, F.; Dooley, K. L.; Doravari, S.; Dorrington, I.; Douglas, R.; Dovale Álvarez, M.; Downes, T. P.; Drago, M.; Dreissigacker, C.; Driggers, J. C.; Du, Z.; Ducrot, M.; Dupej, P.; Dwyer, S. E.; Edo, T. B.; Edwards, M. C.; Effler, A.; Eggenstein, H.-B.; Ehrens, P.; Eichholz, J.; Eikenberry, S. S.; Eisenstein, R. A.; Essick, R. C.; Estevez, D.; Etienne, Z. B.; Etzel, T.; Evans, M.; Evans, T. M.; Factourovich, M.; Fafone, V.; Fair, H.; Fairhurst, S.; Fan, X.; Farinon, S.; Farr, B.; Farr, W. M.; Fauchon-Jones, E. J.; Favata, M.; Fays, M.; Fee, C.; Fehrmann, H.; Feicht, J.; Fejer, M. M.; Fernandez-Galiana, A.; Ferrante, I.; Ferreira, E. C.; Ferrini, F.; Fidecaro, F.; Finstad, D.; Fiori, I.; Fiorucci, D.; Fishbach, M.; Fisher, R. P.; Fitz-Axen, M.; Flaminio, R.; Fletcher, M.; Fong, H.; Font, J. A.; Forsyth, P. W. F.; Forsyth, S. S.; Fournier, J.-D.; Frasca, S.; Frasconi, F.; Frei, Z.; Freise, A.; Frey, R.; Frey, V.; Fries, E. M.; Fritschel, P.; Frolov, V. V.; Fulda, P.; Fyffe, M.; Gabbard, H.; Gadre, B. U.; Gaebel, S. M.; Gair, J. R.; Gammaitoni, L.; Ganija, M. R.; Gaonkar, S. G.; Garcia-Quiros, C.; Garufi, F.; Gateley, B.; Gaudio, S.; Gaur, G.; Gayathri, V.; Gehrels, N.; Gemme, G.; Genin, E.; Gennai, A.; George, D.; George, J.; Gergely, L.; Germain, V.; Ghonge, S.; Ghosh, Abhirup; Ghosh, Archisman; Ghosh, S.; Giaime, J. A.; Giardina, K. D.; Giazotto, A.; Gill, K.; Glover, L.; Goetz, E.; Goetz, R.; Gomes, S.; Goncharov, B.; González, G.; Gonzalez Castro, J. M.; Gopakumar, A.; Gorodetsky, M. L.; Gossan, S. E.; Gosselin, M.; Gouaty, R.; Grado, A.; Graef, C.; Granata, M.; Grant, A.; Gras, S.; Gray, C.; Greco, G.; Green, A. C.; Gretarsson, E. M.; Groot, P.; Grote, H.; Grunewald, S.; Gruning, P.; Guidi, G. M.; Guo, X.; Gupta, A.; Gupta, M. K.; Gushwa, K. E.; Gustafson, E. K.; Gustafson, R.; Halim, O.; Hall, B. R.; Hall, E. D.; Hamilton, E. Z.; Hammond, G.; Haney, M.; Hanke, M. M.; Hanks, J.; Hanna, C.; Hannam, M. D.; Hannuksela, O. A.; Hanson, J.; Hardwick, T.; Harms, J.; Harry, G. M.; Harry, I. W.; Hart, M. J.; Haster, C.-J.; Haughian, K.; Healy, J.; Heidmann, A.; Heintze, M. C.; Heitmann, H.; Hello, P.; Hemming, G.; Hendry, M.; Heng, I. S.; Hennig, J.; Heptonstall, A. W.; Heurs, M.; Hild, S.; Hinderer, T.; Hoak, D.; Hofman, D.; Holt, K.; Holz, D. E.; Hopkins, P.; Horst, C.; Hough, J.; Houston, E. A.; Howell, E. J.; Hreibi, A.; Hu, Y. M.; Huerta, E. A.; Huet, D.; Hughey, B.; Husa, S.; Huttner, S. H.; Huynh-Dinh, T.; Indik, N.; Inta, R.; Intini, G.; Isa, H. N.; Isac, J.-M.; Isi, M.; Iyer, B. R.; Izumi, K.; Jacqmin, T.; Jani, K.; Jaranowski, P.; Jawahar, S.; Jiménez-Forteza, F.; Johnson, W. W.; Jones, D. I.; Jones, R.; Jonker, R. J. G.; Ju, L.; Junker, J.; Kalaghatgi, C. V.; Kalogera, V.; Kamai, B.; Kandhasamy, S.; Kang, G.; Kanner, J. B.; Kapadia, S. J.; Karki, S.; Karvinen, K. S.; Kasprzack, M.; Katolik, M.; Katsavounidis, E.; Katzman, W.; Kaufer, S.; Kawabe, K.; Kéfélian, F.; Keitel, D.; Kemball, A. J.; Kennedy, R.; Kent, C.; Key, J. S.; Khalili, F. Y.; Khan, I.; Khan, S.; Khan, Z.; Khazanov, E. A.; Kijbunchoo, N.; Kim, Chunglee; Kim, J. C.; Kim, K.; Kim, W.; Kim, W. S.; Kim, Y.-M.; Kimbrell, S. J.; King, E. J.; King, P. J.; Kinley-Hanlon, M.; Kirchhoff, R.; Kissel, J. S.; Kleybolte, L.; Klimenko, S.; Knowles, T. D.; Koch, P.; Koehlenbeck, S. M.; Koley, S.; Kondrashov, V.; Kontos, A.; Korobko, M.; Korth, W. Z.; Kowalska, I.; Kozak, D. B.; Krämer, C.; Kringel, V.; Królak, A.; Kuehn, G.; Kumar, P.; Kumar, R.; Kumar, S.; Kuo, L.; Kutynia, A.; Kwang, S.; Lackey, B. D.; Lai, K. H.; Landry, M.; Lang, R. N.; Lange, J.; Lantz, B.; Lanza, R. K.; Lartaux-Vollard, A.; Lasky, P. D.; Laxen, M.; Lazzarini, A.; Lazzaro, C.; Leaci, P.; Leavey, S.; Lee, C. H.; Lee, H. K.; Lee, H. M.; Lee, H. W.; Lee, K.; Lehmann, J.; Lenon, A.; Leonardi, M.; Leroy, N.; Letendre, N.; Levin, Y.; Li, T. G. F.; Linker, S. D.; Littenberg, T. B.; Liu, J.; Lo, R. K. L.; Lockerbie, N. A.; London, L. T.; Lord, J. E.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lough, J. D.; Lousto, C. O.; Lovelace, G.; Lück, H.; Lumaca, D.; Lundgren, A. P.; Lynch, R.; Ma, Y.; Macas, R.; Macfoy, S.; Machenschalk, B.; MacInnis, M.; Macleod, D. M.; Magaña Hernandez, I.; Magaña-Sandoval, F.; Magaña Zertuche, L.; Magee, R. M.; Majorana, E.; Maksimovic, I.; Man, N.; Mandic, V.; Mangano, V.; Mansell, G. L.; Manske, M.; Mantovani, M.; Marchesoni, F.; Marion, F.; Márka, S.; Márka, Z.; Markakis, C.; Markosyan, A. S.; Markowitz, A.; Maros, E.; Marquina, A.; Martelli, F.; Martellini, L.; Martin, I. W.; Martin, R. M.; Martynov, D. V.; Mason, K.; Massera, E.; Masserot, A.; Massinger, T. J.; Masso-Reid, M.; Mastrogiovanni, S.; Matas, A.; Matichard, F.; Matone, L.; Mavalvala, N.; Mazumder, N.; McCarthy, R.; McClelland, D. E.; McCormick, S.; McCuller, L.; McGuire, S. C.; McIntyre, G.; McIver, J.; McManus, D. J.; McNeill, L.; McRae, T.; McWilliams, S. T.; Meacher, D.; Meadors, G. D.; Mehmet, M.; Meidam, J.; Mejuto-Villa, E.; Melatos, A.; Mendell, G.; Mercer, R. A.; Merilh, E. L.; Merzougui, M.; Meshkov, S.; Messenger, C.; Messick, C.; Metzdorff, R.; Meyers, P. M.; Miao, H.; Michel, C.; Middleton, H.; Mikhailov, E. E.; Milano, L.; Miller, A. L.; Miller, B. B.; Miller, J.; Millhouse, M.; Milovich-Goff, M. C.; Minazzoli, O.; Minenkov, Y.; Ming, J.; Mishra, C.; Mitra, S.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moffa, D.; Moggi, A.; Mogushi, K.; Mohan, M.; Mohapatra, S. R. P.; Montani, M.; Moore, C. J.; Moraru, D.; Moreno, G.; Morriss, S. R.; Mours, B.; Mow-Lowry, C. M.; Mueller, G.; Muir, A. W.; Mukherjee, Arunava; Mukherjee, D.; Mukherjee, S.; Mukund, N.; Mullavey, A.; Munch, J.; Muñiz, E. A.; Muratore, M.; Murray, P. G.; Napier, K.; Nardecchia, I.; Naticchioni, L.; Nayak, R. K.; Neilson, J.; Nelemans, G.; Nelson, T. J. N.; Nery, M.; Neunzert, A.; Nevin, L.; Newport, J. M.; Newton, G.; Ng, K. K. Y.; Nguyen, T. T.; Nichols, D.; Nielsen, A. B.; Nissanke, S.; Nitz, A.; Noack, A.; Nocera, F.; Nolting, D.; North, C.; Nuttall, L. K.; Oberling, J.; O'Dea, G. D.; Ogin, G. H.; Oh, J. J.; Oh, S. H.; Ohme, F.; Okada, M. A.; Oliver, M.; Oppermann, P.; Oram, Richard J.; O'Reilly, B.; Ormiston, R.; Ortega, L. F.; O'Shaughnessy, R.; Ossokine, S.; Ottaway, D. J.; Overmier, H.; Owen, B. J.; Pace, A. E.; Page, J.; Page, M. A.; Pai, A.; Pai, S. A.; Palamos, J. R.; Palashov, O.; Palomba, C.; Pal-Singh, A.; Pan, Howard; Pan, Huang-Wei; Pang, B.; Pang, P. T. H.; Pankow, C.; Pannarale, F.; Pant, B. C.; Paoletti, F.; Paoli, A.; Papa, M. A.; Parida, A.; Parker, W.; Pascucci, D.; Pasqualetti, A.; Passaquieti, R.; Passuello, D.; Patil, M.; Patricelli, B.; Pearlstone, B. L.; Pedraza, M.; Pedurand, R.; Pekowsky, L.; Pele, A.; Penn, S.; Perez, C. J.; Perreca, A.; Perri, L. M.; Pfeiffer, H. P.; Phelps, M.; Piccinni, O. J.; Pichot, M.; Piergiovanni, F.; Pierro, V.; Pillant, G.; Pinard, L.; Pinto, I. M.; Pirello, M.; Pitkin, M.; Poe, M.; Poggiani, R.; Popolizio, P.; Porter, E. K.; Post, A.; Powell, J.; Prasad, J.; Pratt, J. W. W.; Pratten, G.; Predoi, V.; Prestegard, T.; Prijatelj, M.; Principe, M.; Privitera, S.; Prodi, G. A.; Prokhorov, L. G.; Puncken, O.; Punturo, M.; Puppo, P.; Pürrer, M.; Qi, H.; Quetschke, V.; Quintero, E. A.; Quitzow-James, R.; Raab, F. J.; Rabeling, D. S.; Radkins, H.; Raffai, P.; Raja, S.; Rajan, C.; Rajbhandari, B.; Rakhmanov, M.; Ramirez, K. E.; Ramos-Buades, A.; Rapagnani, P.; Raymond, V.; Razzano, M.; Read, J.; Regimbau, T.; Rei, L.; Reid, S.; Reitze, D. H.; Ren, W.; Reyes, S. D.; Ricci, F.; Ricker, P. M.; Rieger, S.; Riles, K.; Rizzo, M.; Robertson, N. A.; Robie, R.; Robinet, F.; Rocchi, A.; Rolland, L.; Rollins, J. G.; Roma, V. J.; Romano, J. D.; Romano, R.; Romel, C. L.; Romie, J. H.; Rosińska, D.; Ross, M. P.; Rowan, S.; Rüdiger, A.; Ruggi, P.; Rutins, G.; Ryan, K.; Sachdev, S.; Sadecki, T.; Sadeghian, L.; Sakellariadou, M.; Salconi, L.; Saleem, M.; Salemi, F.; Samajdar, A.; Sammut, L.; Sampson, L. M.; Sanchez, E. J.; Sanchez, L. E.; Sanchis-Gual, N.; Sandberg, V.; Sanders, J. R.; Sassolas, B.; Saulson, P. R.; Sauter, O.; Savage, R. L.; Sawadsky, A.; Schale, P.; Scheel, M.; Scheuer, J.; Schmidt, J.; Schmidt, P.; Schnabel, R.; Schofield, R. M. S.; Schönbeck, A.; Schreiber, E.; Schuette, D.; Schulte, B. W.; Schutz, B. F.; Schwalbe, S. G.; Scott, J.; Scott, S. M.; Seidel, E.; Sellers, D.; Sengupta, A. S.; Sentenac, D.; Sequino, V.; Sergeev, A.; Shaddock, D. A.; Shaffer, T. J.; Shah, A. A.; Shahriar, M. S.; Shaner, M. B.; Shao, L.; Shapiro, B.; Shawhan, P.; Sheperd, A.; Shoemaker, D. H.; Shoemaker, D. M.; Siellez, K.; Siemens, X.; Sieniawska, M.; Sigg, D.; Silva, A. D.; Singer, L. P.; Singh, A.; Singhal, A.; Sintes, A. M.; Slagmolen, B. J. J.; Smith, B.; Smith, J. R.; Smith, R. J. E.; Somala, S.; Son, E. J.; Sonnenberg, J. A.; Sorazu, B.; Sorrentino, F.; Souradeep, T.; Spencer, A. P.; Srivastava, A. K.; Staats, K.; Staley, A.; Steinke, M.; Steinlechner, J.; Steinlechner, S.; Steinmeyer, D.; Stevenson, S. P.; Stone, R.; Stops, D. J.; Strain, K. A.; Stratta, G.; Strigin, S. E.; Strunk, A.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Sun, L.; Sunil, S.; Suresh, J.; Sutton, P. J.; Swinkels, B. L.; Szczepańczyk, M. J.; Tacca, M.; Tait, S. C.; Talbot, C.; Talukder, D.; Tanner, D. B.; Tao, D.; Tápai, M.; Taracchini, A.; Tasson, J. D.; Taylor, J. A.; Taylor, R.; Tewari, S. V.; Theeg, T.; Thies, F.; Thomas, E. G.; Thomas, M.; Thomas, P.; Thorne, K. A.; Thrane, E.; Tiwari, S.; Tiwari, V.; Tokmakov, K. V.; Toland, K.; Tonelli, M.; Tornasi, Z.; Torres-Forné, A.; Torrie, C. I.; Töyrä, D.; Travasso, F.; Traylor, G.; Trinastic, J.; Tringali, M. C.; Trozzo, L.; Tsang, K. W.; Tse, M.; Tso, R.; Tsukada, L.; Tsuna, D.; Tuyenbayev, D.; Ueno, K.; Ugolini, D.; Unnikrishnan, C. S.; Urban, A. L.; Usman, S. A.; Vahlbruch, H.; Vajente, G.; Valdes, G.; van Bakel, N.; van Beuzekom, M.; van den Brand, J. F. J.; Van Den Broeck, C.; Vander-Hyde, D. C.; van der Schaaf, L.; van Heijningen, J. V.; van Veggel, A. A.; Vardaro, M.; Varma, V.; Vass, S.; Vasúth, M.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Venkateswara, K.; Venugopalan, G.; Verkindt, D.; Vetrano, F.; Viceré, A.; Viets, A. D.; Vinciguerra, S.; Vine, D. J.; Vinet, J.-Y.; Vitale, S.; Vo, T.; Vocca, H.; Vorvick, C.; Vyatchanin, S. P.; Wade, A. R.; Wade, L. E.; Wade, M.; Walet, R.; Walker, M.; Wallace, L.; Walsh, S.; Wang, G.; Wang, H.; Wang, J. Z.; Wang, W. H.; Wang, Y. F.; Ward, R. L.; Warner, J.; Was, M.; Watchi, J.; Weaver, B.; Wei, L.-W.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Wen, L.; Wessel, E. K.; Weßels, P.; Westerweck, J.; Westphal, T.; Wette, K.; Whelan, J. T.; Whiting, B. F.; Whittle, C.; Wilken, D.; Williams, D.; Williams, R. D.; Williamson, A. R.; Willis, J. L.; Willke, B.; Wimmer, M. H.; Winkler, W.; Wipf, C. C.; Wittel, H.; Woan, G.; Woehler, J.; Wofford, J.; Wong, K. W. K.; Worden, J.; Wright, J. L.; Wu, D. S.; Wysocki, D. M.; Xiao, S.; Yamamoto, H.; Yancey, C. C.; Yang, L.; Yap, M. J.; Yazback, M.; Yu, Hang; Yu, Haocun; Yvert, M.; ZadroŻny, A.; Zanolin, M.; Zelenova, T.; Zendri, J.-P.; Zevin, M.; Zhang, L.; Zhang, M.; Zhang, T.; Zhang, Y.-H.; Zhao, C.; Zhou, M.; Zhou, Z.; Zhu, S. J.; Zhu, X. J.; Zucker, M. E.; Zweizig, J.; LIGO Scientific Collaboration; Virgo Collaboration

2018-05-01

The detection of gravitational waves with Advanced LIGO and Advanced Virgo has enabled novel tests of general relativity, including direct study of the polarization of gravitational waves. While general relativity allows for only two tensor gravitational-wave polarizations, general metric theories can additionally predict two vector and two scalar polarizations. The polarization of gravitational waves is encoded in the spectral shape of the stochastic gravitational-wave background, formed by the superposition of cosmological and individually unresolved astrophysical sources. Using data recorded by Advanced LIGO during its first observing run, we search for a stochastic background of generically polarized gravitational waves. We find no evidence for a background of any polarization, and place the first direct bounds on the contributions of vector and scalar polarizations to the stochastic background. Under log-uniform priors for the energy in each polarization, we limit the energy densities of tensor, vector, and scalar modes at 95% credibility to Ω0T<5.58 ×10-8 , Ω0V<6.35 ×10-8 , and Ω0S<1.08 ×10-7 at a reference frequency f0=25 Hz .

A computational NMR study on zigzag aluminum nitride nanotubes

NASA Astrophysics Data System (ADS)

Bodaghi, Ali; Mirzaei, Mahmoud; Seif, Ahmad; Giahi, Masoud

2008-12-01

A computational nuclear magnetic resonance (NMR) study is performed to investigate the electronic structure properties of the single-walled zigzag aluminum nitride nanotubes (AlNNTs). The chemical-shielding (CS) tensors are calculated at the sites of Al-27 and N-15 nuclei in three structural forms of AlNNT including H-saturated, Al-terminated, and N-terminated ones. The structural forms are firstly optimized and then the calculated CS tensors in the optimized structures are converted to chemical-shielding isotropic (CSI) and chemical-shielding anisotropic (CSA) parameters. The calculated parameters reveal that various Al-27 and N-15 nuclei are divided into some layers with equivalent electrostatic properties; furthermore, Al and N can act as Lewis base and acid, respectively. In the Al-terminated and N-terminated forms of AlNNT, in which one mouth of the nanotube is terminated by aluminum and nitrogen nuclei, respectively, just the CS tensors of the nearest nuclei to the mouth of the nanotube are significantly changed due to removal of saturating hydrogen atoms. Density functional theory (DFT) calculations are performed using GAUSSIAN 98 package of program.

Microstructural characterization of ultra thin copper interconnects

NASA Astrophysics Data System (ADS)

Yang, Hee-Dong

The present study investigates the defects related to reliability issues, such as physical failures developed during processing and end use. In the first part of this study, kinetic analysis using the Johnson-Mehl-Avrami (JMA) model demonstrates that a self-annealing mechanism in electroplated Cu films depends on the film properties, such as thickness and the amount of crystal defects in an as-deposited state. In order to obtain the evidence of such defects, the microstructural characterization of defects in ultra thin copper interconnects using transmission electron microscopy (TEM) is presented. Examination of the defects using TEM reveals that voids filled with gas form as a lens shape along the {110} habit planes of the copper matrix. In the second part of this study, methodology and results of an electro-thermal-fatigue (ETF) testing, designed for early detection of process defects, are presented. Such ETF testing combines high-density current electrical stressing and thermal cycling to accelerate the evolution of defects in Cu interconnects. In ETF testing, the evolution of defects provides the nucleation sites for voids which open or close during thermal cycling. Then, the accumulation of voids creates the change in resistance when they reach a critical size. As a result of voids evolution, the high current density and high joule heating create a transient resistance increase. ETF testing reveals two failure modes, and the mode-I failure has the importance in detecting defects. The number of cycles to failure in ETF testing decreases with higher current density, but the rate of thermal cycling has no effect. Results from this investigation suggest that impurities in the copper electrodeposition process must be carefully controlled to achieve reliable ultra thin copper interconnects.

Density-functional study on the dopant-segregation mechanism: Chemical potential dependence of dopant-defect complex at Si/SiO2 interface

NASA Astrophysics Data System (ADS)

Kawai, Hiroki; Nakasaki, Yasushi; Kanemura, Takahisa; Ishihara, Takamitsu

2018-04-01

Dopant segregation at Si/SiO2 interface has been a serious problem in silicon device technology. This paper reports a comprehensive density-functional study on the segregation mechanisms of boron, phosphorous, and arsenic at the Si/SiO2 interface. We found that three kinds of interfacial defects, namely, interstitial oxygen, oxygen vacancy, and silicon vacancy with two oxygen atoms, are stable in the possible chemical potential range. Thus, we consider these defects as trap sites for the dopants. For these defects, the dopant segregation energies, the electrical activities of the trapped dopants, and the kinetic energy barriers of the trapping/detrapping processes are calculated. As a result, trapping at the interstitial oxygen site is indicated to be the most plausible mechanism of the dopant segregation. The interstitial oxygen works as a major trap site since it has a high areal density at the Si/SiO2 interface due to the low formation energy.

A review of recent measurements of optical and thermal properties of α-mercuric iodide

NASA Astrophysics Data System (ADS)

Burger, A.; Morgan, S. H.; Silberman, E.; Nason, D.; Cheng, A. Y.

1992-11-01

The band gap energy of α-mercuric iodide was measured recently at elevated temperatures using optical absorption and reflection methods. In addition, reflection spectral measurements indicate that the temperature dependence of the exciton peak can provide a means of measuring, in a nondisturbing and remote manner, the local surface temperature of an α-mercuric iodide crystal during its growth from the vapor. Recent measurements of the thermal diffusivity and thermal expansion tensors have confirmed the anisotropy of this material and have implications for growth morphology and the generation of lattice defects.

The inner topological structure and defect control of magnetic skyrmions

NASA Astrophysics Data System (ADS)

Ren, Ji-Rong; Yu, Zhong-Xi

2017-10-01

We prove that the integrand of magnetic skyrmions can be expressed as curvature tensor of Wu-Yang potential. Taking the projection of the normalized magnetization vector on the 2-dim material surface, and according to Duan's decomposition theory of gauge potential, we reveal that every single skyrmion is just characterized by Hopf index and Brouwer degree at the zero point of this vector field. Our theory meet the results that experimental physicists have achieved by many technologies. The inner topological structure expression of skyrmion with Hopf index and Brouwer degree will be indispensable mathematical basis of skyrmion logic gates.

Efficient Suppression of Defects and Charge Trapping in High Density In-Sn-Zn-O Thin Film Transistor Prepared using Microwave-Assisted Sputter.

PubMed

Goh, Youngin; Ahn, Jaehan; Lee, Jeong Rak; Park, Wan Woo; Ko Park, Sang-Hee; Jeon, Sanghun

2017-10-25

Amorphous oxide semiconductor-based thin film transistors (TFTs) have been considered as excellent switching elements for driving active-matrix organic light-emitting diodes (AMOLED) owing to their high mobility and process compatibility. However, oxide semiconductors have inherent defects, causing fast transient charge trapping and device instability. For the next-generation displays such as flexible, wearable, or transparent displays, an active semiconductor layer with ultrahigh mobility and high reliability at low deposition temperature is required. Therefore, we introduced high density plasma microwave-assisted (MWA) sputtering method as a promising deposition tool for the formation of high density and high-performance oxide semiconductor films. In this paper, we present the effect of the MWA sputtering method on the defects and fast charge trapping in In-Sn-Zn-O (ITZO) TFTs using various AC device characterization methodologies including fast I-V, pulsed I-V, transient current, low frequency noise, and discharge current analysis. Using these methods, we were able to analyze the charge trapping mechanism and intrinsic electrical characteristics, and extract the subgap density of the states of oxide TFTs quantitatively. In comparison to conventional sputtered ITZO, high density plasma MWA-sputtered ITZO exhibits outstanding electrical performance, negligible charge trapping characteristics and low subgap density of states. High-density plasma MWA sputtering method has high deposition rate even at low working pressure and control the ion bombardment energy, resulting in forming low defect generation in ITZO and presenting high performance ITZO TFT. We expect the proposed high density plasma sputtering method to be applicable to a wide range of oxide semiconductor device applications.

Monitoring the Earthquake source process in North America

USGS Publications Warehouse

Herrmann, Robert B.; Benz, H.; Ammon, C.J.

2011-01-01

With the implementation of the USGS National Earthquake Information Center Prompt Assessment of Global Earthquakes for Response system (PAGER), rapid determination of earthquake moment magnitude is essential, especially for earthquakes that are felt within the contiguous United States. We report an implementation of moment tensor processing for application to broad, seismically active areas of North America. This effort focuses on the selection of regional crustal velocity models, codification of data quality tests, and the development of procedures for rapid computation of the seismic moment tensor. We systematically apply these techniques to earthquakes with reported magnitude greater than 3.5 in continental North America that are not associated with a tectonic plate boundary. Using the 0.02-0.10 Hz passband, we can usually determine, with few exceptions, moment tensor solutions for earthquakes with M w as small as 3.7. The threshold is significantly influenced by the density of stations, the location of the earthquake relative to the seismic stations and, of course, the signal-to-noise ratio. With the existing permanent broadband stations in North America operated for rapid earthquake response, the seismic moment tensor of most earthquakes that are M w 4 or larger can be routinely computed. As expected the nonuniform spatial pattern of these solutions reflects the seismicity pattern. However, the orientation of the direction of maximum compressive stress and the predominant style of faulting is spatially coherent across large regions of the continent.

Solid-state EPR strategies for the structural characterization of paramagnetic NO adducts of frustrated Lewis pairs (FLPs)

NASA Astrophysics Data System (ADS)

de Oliveira, Marcos; Wiegand, Thomas; Elmer, Lisa-Maria; Sajid, Muhammad; Kehr, Gerald; Erker, Gerhard; Magon, Claudio José; Eckert, Hellmut

2015-03-01

Anisotropic interactions present in three new nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs) have been characterized by continuous-wave (cw) and pulsed X-band EPR spectroscopies in solid FLP-hydroxylamine matrices at 100 K. Anisotropic g-tensor values and 11B, 14N, and 31P hyperfine coupling tensor components have been extracted from continuous-wave lineshape analyses, electron spin echo envelope modulation (ESEEM), and hyperfine sublevel correlation spectroscopy (HYSCORE) experiments with the help of computer simulation techniques. Suitable fitting constraints are developed on the basis of density functional theory (DFT) calculations. These calculations reveal that different from the situation in standard nitroxide radicals (TEMPO), the g-tensors are non-coincident with any of the nuclear hyperfine interaction tensors. The determination of these interaction parameters turns out to be successful, as the cw- and pulse EPR experiments are highly complementary in informational content. While the continuous-wave lineshape is largely influenced by the anisotropic hyperfine coupling to 14N and 31P, the ESEEM and HYSCORE spectra contain important information about the 11B hyperfine coupling and nuclear electric quadrupolar interaction. The set of cw- and pulsed EPR experiments, with fitting constraints developed by DFT calculations, defines an efficient strategy for the structural analysis of paramagnetic FLP adducts.

Solid-state EPR strategies for the structural characterization of paramagnetic NO adducts of frustrated Lewis pairs (FLPs)

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

Oliveira, Marcos de; Magon, Claudio José; Wiegand, Thomas

2015-03-28

Anisotropic interactions present in three new nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs) have been characterized by continuous-wave (cw) and pulsed X-band EPR spectroscopies in solid FLP-hydroxylamine matrices at 100 K. Anisotropic g-tensor values and {sup 11}B, {sup 14}N, and {sup 31}P hyperfine coupling tensor components have been extracted from continuous-wave lineshape analyses, electron spin echo envelope modulation (ESEEM), and hyperfine sublevel correlation spectroscopy (HYSCORE) experiments with the help of computer simulation techniques. Suitable fitting constraints are developed on the basis of density functional theory (DFT) calculations. These calculations reveal that differentmore » from the situation in standard nitroxide radicals (TEMPO), the g-tensors are non-coincident with any of the nuclear hyperfine interaction tensors. The determination of these interaction parameters turns out to be successful, as the cw- and pulse EPR experiments are highly complementary in informational content. While the continuous-wave lineshape is largely influenced by the anisotropic hyperfine coupling to {sup 14}N and {sup 31}P, the ESEEM and HYSCORE spectra contain important information about the {sup 11}B hyperfine coupling and nuclear electric quadrupolar interaction. The set of cw- and pulsed EPR experiments, with fitting constraints developed by DFT calculations, defines an efficient strategy for the structural analysis of paramagnetic FLP adducts.« less

Density Functional Theory Calculations of Activation Energies for Non-radiative Carrier Capture by Deep Defect Levels in Semiconductors.

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

Modine, Normand Arthur; Wright, Alan F.; Lee, Stephen R.

Carrier recombination due to defects can have a major impact on device performance. The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Kohn-Sham density functional theory (DFT) has been widely and successfully used to predict defect levels in semiconductors and insulators, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry worked out the fundamental theory of carrier-capture cross-sections in the 1970s and showed that, in most cases, room temperature carrier-capture cross-sections differ between defects primarily due to differences in the carrier capture activationmore » energies. Here, we present an approach to using DFT to calculate carrier capture activation energies that does not depend on perturbation theory or an assumed configuration coordinate, and we demonstrate this approach for the -3/-2 level of the Ga vacancy in wurtzite GaN.« less

Ab initio simulation study of defect assisted Zener tunneling in GaAs diode

NASA Astrophysics Data System (ADS)

Lu, Juan; Fan, Zhi-Qiang; Gong, Jian; Jiang, Xiang-Wei

2017-06-01

The band to band tunneling of defective GaAs nano-junction is studied by using the non-equilibrium Green's function formalism with density functional theory. Aiming at performance improvement, two types of defect-induced transport behaviors are reported in this work. By examining the partial density of states of the system, we find the substitutional defect OAs that locates in the middle of tunneling region will introduce band-gap states, which can be used as stepping stones to increase the tunneling current nearly 3 times higher at large bias voltage (Vb≥0.3V). Another type of defects SeAs and VGa (Ga vacancy) create donor and acceptor states at the edge of conduction band (CB) and valence band (VB)respectively, which can change the band bending of the junction as well as increase the tunneling field obtaining a 1.5 times higher ON current. This provides an effective defect engineering approach for next generation TFET device design.

Effects of fO2, fH2O and aoxide on formation and density of extended planar defects in olivine

NASA Astrophysics Data System (ADS)

Burgess, K.; Cooper, R. F.

2011-12-01

Melt inclusions are used in geochemistry to inform our understanding of many physiochemical processes taking place in the mantle, such as melting, melt-rock interactions and magma mixing. Fundamental to this interpretation of melt inclusions is the assumption that they act as closed systems, i.e., they are chemically isolated after trapping and preserve primitive magma compositions. However, recent work indicates that volatiles (e.g., H and F) can be rapidly reset [Portnyagin et al., 2008], and the diffusion mechanisms and rates in tracer diffusion experiments, specifically of REEs, are a matter of some debate [Spandler and O'Neill, 2010; Cherniak, 2010]. The compendium of observations and experiments suggests a role of planar extended defects in effecting and affecting diffusion kinetics in olivine. Planar extended defects are the exothermic condensation of charged point defects into two-dimensional structures, their third dimension insufficient (i.e., sub-unit cell) to describe them as a unique phase. These planar defects, in a manner similar to mechanisms of "pipe" diffusion along dislocations and of grain boundary diffusion, can lead to measured diffusivities far greater than the lattice diffusivity, and their overall effect on flux is proportional to their spatial density [cf. Hart, 1957]. High-resolution TEM and AEM investigation of experimental olivine-basalt samples show the presence of planar defects near the olivine-melt interface, with the area fraction of the high-contrast defects in the images being greatest at high fO2 and/or fH2O while temperature has an effect on the defect dimensions but not total areal density. EDS analysis of the interface regions indicate high Ti/Ca and Ti/Al ratios compared to the glass; the stability of intercalated humite-type defects in olivine, a planar defect type found in some natural olivines [e.g., Risold et al., 2001; Hermann et al., 2007], is increased to higher temperature by the incorporation of Ti. Activities of oxides clearly affect the presence and density of the defects. Olivine-ilmenite experiments were also carried out in varying fO2 and fH2O conditions. Thermodynamic calculations for concentrations of point defects, defect association(s) and defect condensation in olivine can relate experimental data for measured diffusivities to discerning natural conditions where condensed-defect, fast-path diffusion in olivine could be significant. Planar extended defects can potentially play a role in the kinetics of deformation of olivine in the mantle, particularly as the condensation reaction lowers the activity of mobile point defects. Cherniak, Am. Mineral. 95 (2010) 362-368. Hart, Acta Met. 5 (1957) 597. Hermann et al., Contrib. Mineral. Petrol. 153 (2007) 417-428. Portnyagin et al., Earth Planet. Sci.Lett. 272 (2008) 541-552. Risold et al., Contrib. Mineral. Petrol. 142 (2001) 619-628. Spandler and O'Neill, Contrib. Mineral. Petrol. 159 (2010) 791-818.

Kibble-Zurek Scaling during Defect Formation in a Nematic Liquid Crystal.

PubMed

Fowler, Nicholas; Dierking, Dr Ingo

2017-04-05

Symmetry-breaking phase transitions are often accompanied by the formation of topological defects, as in cosmological theories of the early universe, superfluids, liquid crystals or solid-state systems. This scenario is described by the Kibble-Zurek mechanism, which predicts corresponding scaling laws for the defect density ρ. One such scaling law suggests a relation ρ≈τ Q -1/2 with τ Q the change of rate of a control parameter. In contrast to the scaling of the defect density during annihilation with ρ≈t -1 , which is governed by the attraction of defects of the same strength but opposite sign, the defect formation process, which depends on the rate of change of a physical quantity initiating the transition, has only rarely been investigated. Herein, we use nematic liquid crystals as a different system to demonstrate the validity of the predicted scaling relation for defect formation. It is found that the scaling exponent is independent of temperature and material employed, thus universal, as predicted. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Defect Control of the WC Hardmetal by Mixing Recycled WC Nano Powder and Tungsten Powder

NASA Astrophysics Data System (ADS)

Hur, Man Gyu; Shin, Mi Kyung; Kim, Deug Joong; Yoon, Dae Ho

2018-03-01

Tungsten metal powder was added to recycled WC nano powder to control the macro and micro defects of WC hardmetal. The macro and micro defects caused by the excess carbon in the recycled WC powder were markedly removed after the addition of tungsten metal powder ranging from 2 to 6 wt%. The density and hardness of the WC hardmetals also increased due to the removal of defects after adding the tungsten metal powder. The density and hardness of WC hardmetals with the addition of W metal powder ranged from 8 to 12 wt% increased linearly as the W metal powder content increased due to the formation of a new (Co- and W-rich WC) composition. The surface morphology of the WC hardmetals was observed via field emission scanning electron microscopy, and a quantitative elemental analysis was conducted via X-ray fluorescence spectrometry and energy dispersive X-ray analysis. The density and hardness of the WC hardmetals were respectively measured using an analytical balance and a Vikers hardness tester. The effect on the defects in the recycled WC hardmetals through the addition of the tungsten metal powder was discussed in detail.

Characterization of Defects in Lumber Using Color, Shape, and Density Information

Treesearch

B.H. Bond; D. Earl Kline; Philip A. Araman

1998-01-01

To help guide the development of multi-sensor machine vision systems for defect detection in lumber, a fundamental understanding of wood defects is needed. The purpose of this research was to advance the basic understanding of defects in lumber by describing them in terms of parameters that can be derived from color and x-ray scanning technologies and to demonstrate...

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.

Calculation of the Schottky barrier and current–voltage characteristics of metal–alloy structures based on silicon carbide

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

Altuhov, V. I., E-mail: altukhovv@mail.ru; Kasyanenko, I. S.; Sankin, A. V.

2016-09-15

A simple but nonlinear model of the defect density at a metal–semiconductor interface, when a Schottky barrier is formed by surface defects states localized at the interface, is developed. It is shown that taking the nonlinear dependence of the Fermi level on the defect density into account leads to a Schottky barrier increase by 15–25%. The calculated barrier heights are used to analyze the current–voltage characteristics of n-M/p-(SiC){sub 1–x}(AlN){sub x} structures. The results of calculations are compared to experimental data.

Regional Microstructural and Volumetric Magnetic Resonance Imaging (MRI) Abnormalities in the Corpus Callosum of Neonates With Congenital Heart Defect Undergoing Cardiac Surgery.

PubMed

Hagmann, Cornelia; Singer, Jitka; Latal, Beatrice; Knirsch, Walter; Makki, Malek

2016-03-01

The purpose of the study is to investigate the structural development of the corpus callosum in term neonates with congenital heart defect before and after surgery using diffusion tensor imaging and 3-dimensional T1-weighted magnetic resonance imaging (MRI). We compared parallel and radial diffusions, apparent diffusion coefficient (ADC), fractional anisotropy, and volume of 5 substructures of the corpus callosum: genu, rostral body, body, isthmus, and splenium. Compared to healthy controls, we found a significantly lower volume of the splenium and total corpus callosum and a higher radial diffusion and lower fractional anisotropy in the splenium of patients presurgery; a lower volume in all substructures in the postsurgery group; higher radial diffusion in the rostral body, body, and splenium; and a higher apparent diffusion coefficient in the splenium of postsurgery patients. Similar fractional anisotropy changes in congenital heart defect patients were reported in preterm infants. Our findings in apparent diffusion coefficient in the splenium of these patients (pre and postsurgery) are comparable to findings in preterm neonates with psychomotor delay. Delayed maturation of the isthmus was also reported in preterm infants. © The Author(s) 2015.

Autonomous Appliance Scheduling System for Residential Energy Management in the Smart Grid

NASA Astrophysics Data System (ADS)

Martinez-Pabon, Madeline D.

Topological defects (TDs) appear almost unavoidably in continuous symmetry breaking phase transitions. The topological origin makes their key features independent of systems' microscopic details; therefore TDs display many universalities. Because of their strong impact on numerous material properties and their significant role in several technological applications it is of strong interest to find simple and robust mechanisms controlling the positioning and local number of TDs. There are strong evidences that in physics the fields are fundamental entities of nature and not particles. If this is the case then topological defects (TDs) might play the role of fundamental particles. An adequate testing ground to study and gain fundamental understanding of TDs are nematic liquid crystals. We present a numerical study of TDs within effectively two dimensional closed soft films exhibiting in-plane orientational ordering. Popular examples of such class of systems are liquid crystalline shells and various biological membranes. We analyze the impact of extrinsic and intrinsic curvature on positions of topological defects (TDs) in two-dimensional (2D) nematic films. We demonstrate that both these curvature contributions are commonly present and are expected to be weighted by comparable elastic constants. A simple Landau-de Gennes approach in terms of tensor nematic order parameter is used to numerically demonstrate impact of the curvatures on position of TDs on 2D ellipsoidal nematic shells. In particular, in oblate ellipsoids the extrinsic and intrinsic elastic terms enforce conflicting tendencies to positions of TDs. We introduce the Effective Topological Charge Cancellation mechanism controlling localised positional assembling tendency of TDs and the formation of pairs (defect,antidefect) on curved surfaces and/or presence of relevant "impurities" (e.g. nanoparticles). For this purpose, we define an effective topological charge Deltameff consisting of real, virtual and smeared curvature topological charges within a surface patch Deltazeta identified by the typical spatially averaged local Gaussian curvature K. We demonstrate a strong tendency enforcing Deltam eff ≠ 0 on surfaces composed of Deltazeta exhibiting significantly different values of spatially averaged K. For non-zero Deltameff, we estimate a critical depinning threshold to form pairs (defect,antidefect) using the electrostatic analogy. Effectively two-dimensional (2D) closed films exhibiting in-plane orientational ordering (ordered shells) might be an instrumental for the realization of scaled crystals. In them ordered shells are expected to play the role of atoms. Furthermore, topological defects (TDs) within them would determine their valence. Namely, bonding among shells within an isotropic liquid matrix could be established via appropriate nano-binders (i.e. linkers) which tend to be attached to the cores of TDs exploiting the defect core replacement mechanism. Consequently, by varying configurations of TDs one could nucleate growth of scaled crystals displaying different symmetries. For this purpose it is of interest to develop simple and robust mechanism via which one could control position and number of TDs in such atoms. In this thesis we use a minimal mesoscopic model, where variational parameters are the 2D curvature tensor and the 2D orientational tensor order parameter. We demonstrate numerically effciency of the effective topological defect cancellation mechanism to predict positional assembling of TDs in ordered films characterized by spatially nonhomogeneous Gaussian curvature. Furthermore, we show how one could effciently switch among qualitatively different structures by using a relative volume v of ordered shells, which represents a relatively simple naturally accessible control parameter. Red blood cells (erythrocytes) are present in almost all vertebrates and their main function is the transport oxygen to the body tissues. Erythrocyte shape plays an important role in its functionality. In almost all mammals in normal conditions erythrocytes adopt a disk-like (discocyte) shape which optimizes their flow properties in large vessels and capillaries. The experimental values of the relative volume v of stable discocyte shapes range in a relatively broad window. However, these experimental observations are not fully supported by existing theoretical membrane-shape models. In this thesis we developed theoretical model of erythrocyte membrane by using a hybrid Helfrich-Landau type mesoscopic approach, taking into account in-plane membrane ordering. We demonstrate that the derived extrinsic membrane energy term, which strongly depends on the local orientations of the molecules, is essential for the predicted broadening of the range of the relative volumes corresponding to the stable discocyte shapes, which is otherwise very narrow if only intrinsic curvature energy term dominates. A fingerprint of the importance of the extrinsic/deviatoric curvature energy term are the locations of topological defects (TDs) within a curved membrane.

Dynamics of cosmological perturbations and reheating in the anamorphic universe

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

Graef, L.L.; Ferreira, Elisa G.M.; Brandenberger, Robert

We discuss scalar-tensor realizations of the Anamorphic cosmological scenario recently proposed by Ijjas and Steinhardt [1]. Through an analysis of the dynamics of cosmological perturbations we obtain constraints on the parameters of the model. We also study gravitational Parker particle production in the contracting Anamorphic phase and we compute the fraction between the energy density of created particles at the end of the phase and the background energy density. We find that, as in the case of inflation, a new mechanism is required to reheat the universe.

Comparative Study of the Effect of Defects on Selective Adsorption of Butanol from Butanol/Water Binary Vapor Mixtures in Silicalite-1 Films

DOE PAGES

Farzaneh, Amirfarrokh; DeJaco, Robert F.; Ohlin, Lindsay; ...

2017-08-02

A promising route for sustainable 1-butanol (butanol) production is ABE (acetone, butanol, ethanol) fermentation. However, recovery of the products is challenging because of the low concentrations obtained in the aqueous solution, thus hampering large-scale production of biobutanol. Membrane and adsorbent-based technologies using hydrophobic zeolites are interesting alternatives to traditional separation techniques (e.g., distillation) for energy-efficient separation of butanol from aqueous mixtures. To maximize the butanol over water selectivity of the material, it is important to reduce the number of hydrophilic adsorption sites. This can, for instance, be achieved by reducing the density of lattice defect sites where polar silanol groupsmore » are found. The density of silanol defects can be reduced by preparing the zeolite at neutral pH instead of using traditional synthesis solutions with high pH. In this work, binary adsorption of butanol and water in two silicalite-1 films was studied using in situ attenuated total reflectance–Fourier transform infrared (ATR-FTIR) spectroscopy under equal experimental conditions. One of the films was prepared in fluoride medium, whereas the other one was prepared at high pH using traditional synthesis conditions. The amounts of water and butanol adsorbed from binary vapor mixtures of varying composition were determined at 35 and 50 °C, and the corresponding adsorption selectivities were also obtained. Both samples showed very high selectivities (100–23 000) toward butanol under the conditions studied. The sample having low density of defects, in general, showed ca. a factor 10 times higher butanol selectivity than the sample having a higher density of defects at the same experimental conditions. This difference was due to a much lower adsorption of water in the sample with low density of internal defects. Analysis of molecular simulation trajectories provides insights on the local selectivities in the zeolite channel network and at the film surface.« less

Comparative Study of the Effect of Defects on Selective Adsorption of Butanol from Butanol/Water Binary Vapor Mixtures in Silicalite-1 Films

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

Farzaneh, Amirfarrokh; DeJaco, Robert F.; Ohlin, Lindsay

A promising route for sustainable 1-butanol (butanol) production is ABE (acetone, butanol, ethanol) fermentation. However, recovery of the products is challenging because of the low concentrations obtained in the aqueous solution, thus hampering large-scale production of biobutanol. Membrane and adsorbent-based technologies using hydrophobic zeolites are interesting alternatives to traditional separation techniques (e.g., distillation) for energy-efficient separation of butanol from aqueous mixtures. To maximize the butanol over water selectivity of the material, it is important to reduce the number of hydrophilic adsorption sites. This can, for instance, be achieved by reducing the density of lattice defect sites where polar silanol groupsmore » are found. The density of silanol defects can be reduced by preparing the zeolite at neutral pH instead of using traditional synthesis solutions with high pH. In this work, binary adsorption of butanol and water in two silicalite-1 films was studied using in situ attenuated total reflectance–Fourier transform infrared (ATR-FTIR) spectroscopy under equal experimental conditions. One of the films was prepared in fluoride medium, whereas the other one was prepared at high pH using traditional synthesis conditions. The amounts of water and butanol adsorbed from binary vapor mixtures of varying composition were determined at 35 and 50 °C, and the corresponding adsorption selectivities were also obtained. Both samples showed very high selectivities (100–23 000) toward butanol under the conditions studied. The sample having low density of defects, in general, showed ca. a factor 10 times higher butanol selectivity than the sample having a higher density of defects at the same experimental conditions. This difference was due to a much lower adsorption of water in the sample with low density of internal defects. Analysis of molecular simulation trajectories provides insights on the local selectivities in the zeolite channel network and at the film surface.« less

Cell density signal protein suitable for treatment of connective tissue injuries and defects

DOEpatents

Schwarz, Richard I.

2002-08-13

Identification, isolation and partial sequencing of a cell density protein produced by fibroblastic cells. The cell density signal protein comprising a 14 amino acid peptide or a fragment, variant, mutant or analog thereof, the deduced cDNA sequence from the 14 amino acid peptide, a recombinant protein, protein and peptide-specific antibodies, and the use of the peptide and peptide-specific antibodies as therapeutic agents for regulation of cell differentiation and proliferation. A method for treatment and repair of connective tissue and tendon injuries, collagen deficiency, and connective tissue defects.

Growth and analysis of micro and nano CdTe arrays for solar cell applications

NASA Astrophysics Data System (ADS)

Aguirre, Brandon Adrian

CdTe is an excellent material for infrared detectors and photovoltaic applications. The efficiency of CdTe/CdS solar cells has increased very rapidly in the last 3 years to ˜20% but is still below the maximum theoretical value of 30%. Although the short-circuit current density is close to its maximum of 30 mA/cm2, the open circuit voltage has potential to be increased further to over 1 Volt. The main limitation that prevents further increase in the open-circuit voltage and therefore efficiency is the high defect density in the CdTe absorber layer. Reducing the defect density will increase the open-circuit voltage above 1 V through an increase in the carrier lifetime and concentration to tau >10 ns and p > 10 16 cm-3, respectively. However, the large lattice mismatch (10%) between CdTe and CdS and the polycrystalline nature of the CdTe film are the fundamental reasons for the high defect density and pose a difficult challenge to solve. In this work, a method to physically and electrically isolate the different kinds of defects at the nanoscale and understand their effect on the electrical performance of CdTe is presented. A SiO2 template with arrays of window openings was deposited between the CdTe and CdS to achieve selective-area growth of the CdTe via close-space sublimation. The diameter of the window openings was varied from the micro to the nanoscale to study the effect of size on nucleation, grain growth, and defect density. The resulting structures enabled the possibility to electrically isolate and individually probe micrometer and nanoscale sized CdTe/CdS cells. Electron back-scattered diffraction was used to observe grain orientation and defects in the miniature cells. Scanning and transmission electron microscopy was used to study the morphology, grain boundaries, grain orientation, defect structure, and strain in the layers. Finally, conducting atomic force microscopy was used to study the current-voltage characteristics of the solar cells. An important part of this work was the ability to directly correlate the one-to-one relationship between the electrical performance and defect structure of individual nanoscale cells. This method is general and can be applied to other material systems to study the electrical-microstructure relationship on a one-to-one basis with nanoscale resolution.

Interface effects on calculated defect levels for oxide defects

NASA Astrophysics Data System (ADS)

Edwards, Arthur; Barnaby, Hugh; Schultz, Peter; Pineda, Andrew

2014-03-01

Density functional theory (DFT) has had impressive recent success predicting defect levels in insulators and semiconductors [Schultz and von Lillienfeld, 2009]. Such success requires care in accounting for long-range electrostatic effects. Recently, Komsa and Pasquarello have started to address this problem in systems with interfaces. We report a multiscale technique for calculating electrostatic energies for charged defects in oxide of the metal-oxide-silicon (MOS) system, but where account is taken of substrate doping density, oxide thickness, and gate bias. We use device modeling to calculate electric fields for a point charge a fixed distance from the interface, and used the field to numerically calculate the long-range electrostatic interactions. We find, for example, that defect levels in the oxide do depend on both the magnitude and the polarity the substrate doping density. Furthermore, below 20 Å, oxide thickness also has significant effects. So, transferring results directly from bulk calculations leads to inaccuracies up to 0.5 eV- half of the silicon band gap. We will present trends in defect levels as a function of device parameters. We show that these results explain previous experimental results, and we comment on their potential impact on models for NBTI. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the United States Department of Energy's National Nuclear Security Administration under co.

Comparing Prognostic Strength of Acute Corticospinal Tract Injury Measured by a New Diffusion Tensor Imaging Based Template Approach Versus Common Approaches

PubMed Central

Hirai, Kelsi K.; Groisser, Benjamin N.; Copen, William A.; Singhal, Aneesh B.; Schaechter, Judith D.

2015-01-01

Background Long-term motor outcome of acute stroke patients with severe motor impairment is difficult to predict. While measure of corticospinal tract (CST) injury based on diffusion tensor imaging (DTI) in subacute stroke patients strongly predicts motor outcome, its predictive value in acute stroke patients is unclear. Using a new DTI-based, density-weighted CST template approach, we demonstrated recently that CST injury measured in acute stroke patients with moderately-severe to severe motor impairment of the upper limb strongly predicts motor outcome of the limb at 6 months. New Method The current study compared the prognostic strength of CST injury measured in 10 acute stroke patients with moderately-severe to severe motor impairment of the upper limb by the new density-weighted CST template approach versus several variants of commonly used DTI-based approaches. Results and Comparison with Existing Methods Use of the density-weighted CST template approach yielded measurements of acute CST injury that correlated most strongly, in absolute magnitude, with 6-month upper limb strength (rs = 0.93), grip (rs = 0.94) and dexterity (rs = 0.89) compared to all other 11 approaches. Formal statistical comparison of correlation coefficients revealed that acute CST injury measured by the density-weighted CST template approach correlated significantly more strongly with 6-month upper limb strength, grip and dexterity than 9, 10 and 6 of the 11 alternative measurements, respectively. Conclusions Measurements of CST injury in acute stroke patients with substantial motor impairment by the density-weighted CST template approach may have clinical utility for anticipating healthcare needs and improving clinical trial design. PMID:26386285

Investigation of room temperature UV emission of ZnO films with different defect densities induced by laser irradiation.

PubMed

Zhao, Yan; Jiang, Yijian

2010-08-01

We studied the room temperature UV emission of ZnO films with different defect densities which is fabricated by KrF laser irradiation process. It is shown room temperature UV photoluminescence of ZnO film is composed of contribution from free-exciton (FX) recombination and its longitudinal-optical phonon replica (FX-LO) (1LO, 2LO). With increase of the defect density, the FX emission decreased and FX-LO emission increased dramatically; and the relative strengths of FX to FX-LO emission intensities determine the peak position and intensity of UV emission. What is more, laser irradiation with moderate energy density could induce the crystalline ZnO film with very flat and smooth surface. This investigation indicates that KrF laser irradiation could effectively modulate the exciton emission and surface morphology, which is important for the application of high performance of UV emitting optoelectronic devices. Copyright 2010 Elsevier B.V. All rights reserved.

Modeling and optimal designs for dislocation and radiation tolerant single and multijunction solar cells

NASA Astrophysics Data System (ADS)

Mehrotra, A.; Alemu, A.; Freundlich, A.

2011-02-01

Crystalline defects (e.g. dislocations or grain boundaries) as well as electron and proton induced defects cause reduction of minority carrier diffusion length which in turn results in degradation of efficiency of solar cells. Hetro-epitaxial or metamorphic III-V devices with low dislocation density have high BOL efficiencies but electron-proton radiation causes degradation in EOL efficiencies. By optimizing the device design (emitter-base thickness, doping) we can obtain highly dislocated metamorphic devices that are radiation resistant. Here we have modeled III-V single and multi junction solar cells using drift and diffusion equations considering experimental III-V material parameters, dislocation density, 1 Mev equivalent electron radiation doses, thicknesses and doping concentration. Thinner device thickness leads to increment in EOL efficiency of high dislocation density solar cells. By optimizing device design we can obtain nearly same EOL efficiencies from high dislocation solar cells than from defect free III-V multijunction solar cells. As example defect free GaAs solar cell after optimization gives 11.2% EOL efficiency (under typical 5x1015cm-2 1 MeV electron fluence) while a GaAs solar cell with high dislocation density (108 cm-2) after optimization gives 10.6% EOL efficiency. The approach provides an additional degree of freedom in the design of high efficiency space cells and could in turn be used to relax the need for thick defect filtering buffer in metamorphic devices.

Molecular-Level Study of the Effect of Prior Axial Compression/Torsion on the Axial-Tensile Strength of PPTA Fibers

NASA Astrophysics Data System (ADS)

Grujicic, M.; Yavari, R.; Ramaswami, S.; Snipes, J. S.; Yen, C.-F.; Cheeseman, B. A.

2013-11-01

A comprehensive all-atom molecular-level computational investigation is carried out in order to identify and quantify: (i) the effect of prior longitudinal-compressive or axial-torsional loading on the longitudinal-tensile behavior of p-phenylene terephthalamide (PPTA) fibrils/fibers; and (ii) the role various microstructural/topological defects play in affecting this behavior. Experimental and computational results available in the relevant open literature were utilized to construct various defects within the molecular-level model and to assign the concentration to these defects consistent with the values generally encountered under "prototypical" PPTA-polymer synthesis and fiber fabrication conditions. When quantifying the effect of the prior longitudinal-compressive/axial-torsional loading on the longitudinal-tensile behavior of PPTA fibrils, the stochastic nature of the size/potency of these defects was taken into account. The results obtained revealed that: (a) due to the stochastic nature of the defect type, concentration/number density and size/potency, the PPTA fibril/fiber longitudinal-tensile strength is a statistical quantity possessing a characteristic probability density function; (b) application of the prior axial compression or axial torsion to the PPTA imperfect single-crystalline fibrils degrades their longitudinal-tensile strength and only slightly modifies the associated probability density function; and (c) introduction of the fibril/fiber interfaces into the computational analyses showed that prior axial torsion can induce major changes in the material microstructure, causing significant reductions in the PPTA-fiber longitudinal-tensile strength and appreciable changes in the associated probability density function.

Revealing weak spin-orbit coupling effects on charge carriers in a π -conjugated polymer

NASA Astrophysics Data System (ADS)

Malissa, H.; Miller, R.; Baird, D. L.; Jamali, S.; Joshi, G.; Bursch, M.; Grimme, S.; van Tol, J.; Lupton, J. M.; Boehme, C.

2018-04-01

We measure electrically detected magnetic resonance on organic light-emitting diodes made of the polymer poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] at room temperature and high magnetic fields where spectral broadening of the resonance due to spin-orbit coupling (SOC) exceeds that due to the local hyperfine fields. Density-functional-theory calculations on an open-shell model of the material reveal g -tensors of charge-carrier spins in the lowest unoccupied (electron) and highest occupied (hole) molecular orbitals. These tensors are used for simulations of magnetic resonance line shapes. Besides providing the first quantification and direct observation of SOC effects on charge-carrier states in these weakly SO-coupled hydrocarbons, this procedure demonstrates that spin-related phenomena in these materials are fundamentally monomolecular in nature.

Structural brain and neuropsychometric changes associated with pediatric bipolar disorder with psychosis.

PubMed

James, Anthony; Hough, Morgan; James, Susan; Burge, Linda; Winmill, Louise; Nijhawan, Sunita; Matthews, Paul M; Zarei, Mojtaba

2011-02-01

To identify neuropsychological and structural brain changes using a combination of high-resolution structural and diffusion tensor imaging in pediatric bipolar disorder (PBD) with psychosis (presence of delusions and or hallucinations). We recruited 15 patients and 20 euthymic age- and gender-matched healthy controls. All subjects underwent high-resolution structural and diffusion tensor imaging. Voxel-based morphometry (VBM), tract-based spatial statistics (TBSS), and probabilistic tractography were used to analyse magnetic resonance imaging data. The PBD subjects had normal overall intelligence with specific impairments in working memory, executive function, language function, and verbal memory. Reduced gray matter (GM) density was found in the left orbitofrontal cortex, left pars triangularis, right premotor cortex, occipital cortex, right occipital fusiform gyrus, and right crus of the cerebellum. TBSS analysis showed reduced fractional anisotropy (FA) in the anterior corpus callosum. Probabilistic tractography from this cluster showed that this region of the corpus callosum is connected with the prefrontal cortices, including those regions whose density is decreased in PBD. In addition, FA change was correlated with verbal memory and working memory, while more widespread reductions in GM density correlated with working memory, executive function, language function, and verbal memory. The findings suggest widespread cortical changes as well as specific involvement of interhemispheric prefrontal tracts in PBD, which may reflect delayed myelination in these tracts. © 2011 John Wiley and Sons A/S.

Defect engineering of the electrochemical characteristics of carbon nanotube varieties

NASA Astrophysics Data System (ADS)

Hoefer, Mark A.; Bandaru, Prabhakar R.

2010-08-01

The electrochemical behavior of carbon nanotubes (CNTs) containing both intrinsic and extrinsically introduced defects has been investigated through the study of bamboo and hollow multiwalled CNT morphologies. The controlled addition of argon ions was used for varying the charge and type of extrinsic defects. It was indicated from Raman spectroscopy and voltammetry that the electrocatalytic response of hollow type CNTs could be tailored more significantly, compared to bamboo type CNTs which have innately high reactive site densities and are less amenable to modification. An in-plane correlation length parameter was used to understand the variation of the defect density as a function of argon ion irradiation. The work has implications in the design of nanotube based chemical sensors, facilitated through the introduction of suitable reactive sites.

A defect density-based constitutive crystal plasticity framework for modeling the plastic deformation of Fe-Cr-Al cladding alloys subsequent to irradiation

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

Patra, Anirban; Wen, Wei; Martinez Saez, Enrique

2016-02-05

It is essential to understand the deformation behavior of these Fe-Cr-Al alloys, in order to be able to develop models for predicting their mechanical response under varied loading conditions. Interaction of dislocations with the radiation-induced defects governs the crystallographic deformation mechanisms. A crystal plasticity framework is employed to model these mechanisms in Fe-Cr-Al alloys. This work builds on a previously developed defect density-based crystal plasticity model for bcc metals and alloys, with necessary modifications made to account for the defect substructure observed in Fe-Cr-Al alloys. The model is implemented in a Visco-Plastic Self Consistent (VPSC) framework, to predict the mechanicalmore » behavior under quasi-static loading.« less

Observation of the origin of d0 magnetism in ZnO nanostructures using X-ray-based microscopic and spectroscopic techniques

NASA Astrophysics Data System (ADS)

Singh, Shashi B.; Wang, Yu-Fu; Shao, Yu-Cheng; Lai, Hsuan-Yu; Hsieh, Shang-Hsien; Limaye, Mukta V.; Chuang, Chen-Hao; Hsueh, Hung-Chung; Wang, Hsaiotsu; Chiou, Jau-Wern; Tsai, Hung-Ming; Pao, Chih-Wen; Chen, Chia-Hao; Lin, Hong-Ji; Lee, Jyh-Fu; Wu, Chun-Te; Wu, Jih-Jen; Pong, Way-Faung; Ohigashi, Takuji; Kosugi, Nobuhiro; Wang, Jian; Zhou, Jigang; Regier, Tom; Sham, Tsun-Kong

2014-07-01

Efforts have been made to elucidate the origin of d0 magnetism in ZnO nanocactuses (NCs) and nanowires (NWs) using X-ray-based microscopic and spectroscopic techniques. The photoluminescence and O K-edge and Zn L3,2-edge X-ray-excited optical luminescence spectra showed that ZnO NCs contain more defects than NWs do and that in ZnO NCs, more defects are present at the O sites than at the Zn sites. Specifically, the results of O K-edge scanning transmission X-ray microscopy (STXM) and the corresponding X-ray-absorption near-edge structure (XANES) spectroscopy demonstrated that the impurity (non-stoichiometric) region in ZnO NCs contains a greater defect population than the thick region. The intensity of O K-edge STXM-XANES in the impurity region is more predominant in ZnO NCs than in NWs. The increase in the unoccupied (occupied) density of states at/above (at/below) the conduction-band minimum (valence-band maximum) or the Fermi level is related to the population of defects at the O sites, as revealed by comparing the ZnO NCs to the NWs. The results of O K-edge and Zn L3,2-edge X-ray magnetic circular dichroism demonstrated that the origin of magnetization is attributable to the O 2p orbitals rather than the Zn d orbitals. Further, the local density approximation (LDA) + U verified that vacancies in the form of dangling or unpaired 2p states (due to Zn vacancies) induced a significant local spin moment in the nearest-neighboring O atoms to the defect center, which was determined from the uneven local spin density by analyzing the partial density of states of O 2p in ZnO.Efforts have been made to elucidate the origin of d0 magnetism in ZnO nanocactuses (NCs) and nanowires (NWs) using X-ray-based microscopic and spectroscopic techniques. The photoluminescence and O K-edge and Zn L3,2-edge X-ray-excited optical luminescence spectra showed that ZnO NCs contain more defects than NWs do and that in ZnO NCs, more defects are present at the O sites than at the Zn sites. Specifically, the results of O K-edge scanning transmission X-ray microscopy (STXM) and the corresponding X-ray-absorption near-edge structure (XANES) spectroscopy demonstrated that the impurity (non-stoichiometric) region in ZnO NCs contains a greater defect population than the thick region. The intensity of O K-edge STXM-XANES in the impurity region is more predominant in ZnO NCs than in NWs. The increase in the unoccupied (occupied) density of states at/above (at/below) the conduction-band minimum (valence-band maximum) or the Fermi level is related to the population of defects at the O sites, as revealed by comparing the ZnO NCs to the NWs. The results of O K-edge and Zn L3,2-edge X-ray magnetic circular dichroism demonstrated that the origin of magnetization is attributable to the O 2p orbitals rather than the Zn d orbitals. Further, the local density approximation (LDA) + U verified that vacancies in the form of dangling or unpaired 2p states (due to Zn vacancies) induced a significant local spin moment in the nearest-neighboring O atoms to the defect center, which was determined from the uneven local spin density by analyzing the partial density of states of O 2p in ZnO. Electronic supplementary information (ESI) available: Scanning photoelectron microscopy (SPEM) results of ZnO NCs and NWs. Computational details and calculated total and partial density of states (PDOS) of bulk wurtzite ZnO with oxygen anion vacancies (VO). See DOI: 10.1039/c4nr01961j

Shell evolution above Z ,N =50 within Skyrme density functional theory: The impact of deformation and tensor interactions

NASA Astrophysics Data System (ADS)

Shi, Yue

2017-03-01

Background: Recent years have seen considerable effort in associating the shell evolution (SE) for a chain of isotones or isotopes with the underlying nuclear interactions. In particular, it has been fairly well established that the tensor part of the Skyrme interaction is indispensable for understanding certain SE above Z ,N =50 shell closures, as a function of nucleon numbers. Purpose: The purpose of the present work is twofold: (1) to study the effect of deformation due to blocking on the SE above Z ,N =50 shell closures and (2) to examine the optimal parametrizations in the tensor part which gives a proper description of the SE above Z ,N =50 shell closures. Methods: I use the Skyrme-Hartree-Fock-Bogoliubov (SHFB) method to compute the even-even vacua of the Z =50 isotopes and N =50 isotones. For Sb and odd-A Sn isotopes, I perform calculations with a blocking procedure which accounts for the polarization effects, including deformations. Results: The blocking SHFB calculations show that the light odd-A Sb isotopes, with only one valence proton occupying down-sloping Ω =11 /2- and Ω =7 /2+ Nilsson orbits, assume finite oblate deformations. This reduces the energy differences between 11 /2- and 7 /2+ states by about 500 keV for 51Sb56 -66 , bringing the energy-difference curve closer to the experimental one. With une2t1 energy density functional (EDF), which differs from unedf2 parametrization by tensor terms, a better description of the slope of Δ e (π 1 h11 /2-π 1 g7 /2) as a function of neutron number has been obtained. However, the trend of Δ e (π 1 g7 /2-π 2 d5 /2) curve is worse using une2t1 EDF. Δ e (ν 3 s1 /2-ν 2 d5 /2) and Δ e (ν 1 g7 /2-ν 2 d5 /2) curve for N =50 isotones using une2t1 seems to be consistent with experimental data. The neutron SE of Δ e (ν 1 h11 /2-ν 1 g7 /2) and Δ e (ν 1 g7 /2-ν 2 d5 /2) for Sn isotopes are shown to be sensive to αT tensor parameter. Conclusions: Within the Skyrme self-consistent mean-field model, the deformation degree of freedom has to be taken into account for Sb isotopes, N =51 isotones, and odd-A Sn isotopes when discussing variation of quantities like shell gap etc. The tensor terms are important for describing the strong variation of Δ E (Ωπ=11 /2--7 /2+) in Sb isotopes. The SE of 1 /2+ and 7 /2+ states in N =51 isotones may show signature for the existence of tensor interaction. The experimental excitation energies of 11 /2- and 7 /2+ states in odd-A Sn isotopes close to 132Sn give prospects for constraining the αT parameter.

Experimental measurements of the plasma sheath around pinhole defects in a simulated high-voltage solar array

NASA Astrophysics Data System (ADS)

Gabriel, S. B.; Garner, C.; Kitamura, S.

1983-01-01

An emissive Langmuir probe was used to measure the potentials within the plasma sheath developed around a hole in a simulated solar array at voltages between 50 and 450 V. The hole sizes were larger than actual pinhole defects; the plasma density was in the 10,000 per cu cm range, which is considerably lower than the density of 1,000,000 per cu cm found at low-earth-orbit altitudes. Despite these inadequacies in the simulation, the experiments indicate that this type of probe is a useful diagnostic technique for investigating the plasma sheaths developing around pinhole defects.

Grain Boundary Effect on Charge Transport in Pentacene Thin Films

NASA Astrophysics Data System (ADS)

Weis, Martin; Gmucová, Katarína; Nádaždy, Vojtech; Majková, Eva; Haško, Daniel; Taguchi, Dai; Manaka, Takaaki; Iwamoto, Mitsumasa

2011-04-01

We report on charge transport properties of polycrystalline pentacene films with variable average grain size in the range from 0.1 to 0.3 µm controlled by the preparation technology. We illustrate with the organic field-effect transistors decrease of the effective mobility and presence of traps with decrease of the grain size. Analysis of the charge transfer excitons reveals decrease of the mobile charge density and the steady-state voltammetry showed significant increase of oxygen- and hydrogen-related defects. We also briefly discuss accumulation of the defects on the grain boundary and show relation between the defect density and grain boundary length.

Native and hydrogen-containing point defects in Mg3N2 : A density functional theory study

NASA Astrophysics Data System (ADS)

Lange, Björn; Freysoldt, Christoph; Neugebauer, Jörg

2010-06-01

The formation energy and solubility of hydrogen in magnesium nitride bulk (antibixbyite Mg3N2 ) have been studied employing density functional theory in the generalized gradient approximation. The effect of doping and the presence of native defects and complex formation have been taken into account. Our results show that magnesium nitride is a nearly defect-free insulator with insignificant hydrogen-storage capacity. Based on this insight we derive a model that highlights the role of the formation and presence of the parasitic Mg3N2 inclusions in the activation of p -doped GaN in optoelectronic devices.

Density functional studies of the defect-induced electronic structure modifications in bilayer boronitrene

NASA Astrophysics Data System (ADS)

Ukpong, A. M.; Chetty, N.

2012-05-01

The van der Waals interaction-corrected density functional theory is used in this study to investigate the formation, energetic stability, and inter-layer cohesion in bilayer hexagonal boronitrene. The effect of inter-layer separation on the electronic structure is systematically investigated. The formation and energetic stability of intrinsic defects are also investigated at the equilibrium inter-layer separation. It is found that nonstoichiometric defects, and their complexes, that induce excess nitrogen or excess boron, in each case, are relatively more stable in the atmosphere that corresponds to the excess atomic species. The modifications of the electronic structure due to formation of complexes are also investigated. It is shown that van der Waals density functional theory gives an improved description of the cohesive properties but not the electronic structure in bilayer boronitrene compared to other functionals. We identify energetically favourable topological defects that retain the energy gap in the electronic structure, and discuss their implications for band gap engineering in low-n layer boronitrene insulators. The relative strengths and weaknesses of the functionals in predicting the properties of bilayer boronitrene are also discussed.

Characterization of electrically-active defects in ultraviolet light-emitting diodes with laser-based failure analysis techniques

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

Miller, Mary A.; Tangyunyong, Paiboon; Cole, Edward I.

2016-01-14

Laser-based failure analysis techniques demonstrate the ability to quickly and non-intrusively screen deep ultraviolet light-emitting diodes (LEDs) for electrically-active defects. In particular, two laser-based techniques, light-induced voltage alteration and thermally-induced voltage alteration, generate applied voltage maps (AVMs) that provide information on electrically-active defect behavior including turn-on bias, density, and spatial location. Here, multiple commercial LEDs were examined and found to have dark defect signals in the AVM indicating a site of reduced resistance or leakage through the diode. The existence of the dark defect signals in the AVM correlates strongly with an increased forward-bias leakage current. This increased leakage ismore » not present in devices without AVM signals. Transmission electron microscopy analysis of a dark defect signal site revealed a dislocation cluster through the pn junction. The cluster included an open core dislocation. Even though LEDs with few dark AVM defect signals did not correlate strongly with power loss, direct association between increased open core dislocation densities and reduced LED device performance has been presented elsewhere [M. W. Moseley et al., J. Appl. Phys. 117, 095301 (2015)].« less

Characterization of electrically-active defects in ultraviolet light-emitting diodes with laser-based failure analysis techniques

DOE PAGES

Miller, Mary A.; Tangyunyong, Paiboon; Edward I. Cole, Jr.

2016-01-12

In this study, laser-based failure analysis techniques demonstrate the ability to quickly and non-intrusively screen deep ultraviolet light-emitting diodes(LEDs) for electrically-active defects. In particular, two laser-based techniques, light-induced voltage alteration and thermally-induced voltage alteration, generate applied voltage maps (AVMs) that provide information on electrically-active defect behavior including turn-on bias, density, and spatial location. Here, multiple commercial LEDs were examined and found to have dark defect signals in the AVM indicating a site of reduced resistance or leakage through the diode. The existence of the dark defect signals in the AVM correlates strongly with an increased forward-bias leakage current. This increasedmore » leakage is not present in devices without AVM signals. Transmission electron microscopyanalysis of a dark defect signal site revealed a dislocation cluster through the pn junction. The cluster included an open core dislocation. Even though LEDs with few dark AVM defect signals did not correlate strongly with power loss, direct association between increased open core dislocation densities and reduced LED device performance has been presented elsewhere [M. W. Moseley et al., J. Appl. Phys. 117, 095301 (2015)].« less

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

NASA Astrophysics Data System (ADS)

Majidi, Soleyman; Achour, Amine; Rai, D. P.; Nayebi, Payman; Solaymani, Shahram; Beryani Nezafat, Negin; Elahi, Seyed Mohammad

In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone-Wales (SW) defects in SnC nanosheets by using density-functional theory (DFT). We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV.

Electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos G.; Capaz, Rodrigo B.

2015-08-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

Electronic and Structural Properties of Vacancies and Hydrogen Adsorbates on Trilayer Graphene

NASA Astrophysics Data System (ADS)

Menezes, Marcos; Capaz, Rodrigo

2015-03-01

Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz electron from the honeycomb lattice and induce a defect level near the Fermi energy. However, a vacancy also leaves unpaired σ electrons on the lattice, which lead to important structural differences and also contribute to magnetism. We explore both ABA and ABC stackings and compare properties such as formation energies, magnetic moments, spin density and the local density of states (LDOS) of the defect levels. These properties show a strong sensitivity to the layer in which the defect is placed and smaller sensitivities to sublattice placing and stacking type. Finally, for the ABC trilayer, we also study how these states behave in the presence of an external electrical field, which opens a tunable gap in the band structure of the non-defective system. The pz defect states show a strong hybridization with band states as the field increases, with reduction and eventually loss of magnetization, and a non-magnetic, midgap-like state is found when the defect is at the middle layer.

Subsurface defects of fused silica optics and laser induced damage at 351 nm.

PubMed

Hongjie, Liu; Jin, Huang; Fengrui, Wang; Xinda, Zhou; Xin, Ye; Xiaoyan, Zhou; Laixi, Sun; Xiaodong, Jiang; Zhan, Sui; Wanguo, Zheng

2013-05-20

Many kinds of subsurface defects are always present together in the subsurface of fused silica optics. It is imperfect that only one kind of defects is isolated to investigate its impact on laser damage. Therefore it is necessary to investigate the impact of subsurface defects on laser induced damage of fused silica optics with a comprehensive vision. In this work, we choose the fused silica samples manufactured by different vendors to characterize subsurface defects and measure laser induced damage. Contamination defects, subsurface damage (SSD), optical-thermal absorption and hardness of fused silica surface are characterized with time-of-flight secondary ion mass spectrometry (TOF-SIMS), fluorescence microscopy, photo-thermal common-path interferometer and fully automatic micro-hardness tester respectively. Laser induced damage threshold and damage density are measured by 351 nm nanosecond pulse laser. The correlations existing between defects and laser induced damage are analyzed. The results show that Cerium element and SSD both have a good correlation with laser-induced damage thresholds and damage density. Research results evaluate process technology of fused silica optics in China at present. Furthermore, the results can provide technique support for improving laser induced damage performance of fused silica.

Defects in Arsenic Implanted p + -n- and n + -p- Structures Based on MBE Grown CdHgTe Films

NASA Astrophysics Data System (ADS)

Izhnin, I. I.; Fitsych, E. I.; Voitsekhovskii, A. V.; Korotaev, A. G.; Mynbaev, K. D.; Varavin, V. S.; Dvoretsky, S. A.; Mikhailov, N. N.; Yakushev, M. V.; Bonchyk, A. Yu.; Savytskyy, H. V.; Świątek, Z.

2018-02-01

Complex studies of the defect structure of arsenic-implanted (with the energy of 190 keV) Cd x Hg 1-x Te ( x = 0.22) films grown by molecular-beam epitaxy are carried out. The investigations were performed using secondary-ion mass spectroscopy, transmission electron microscopy, optical reflection in the visible region of the spectrum, and electrical measurements. Radiation donor defects were studied in n +- p- and n +- n-structures obtained by implantation and formed on the basis of p-type and n-type materials, respectively, without activation annealing. It is shown that in the layer of the distribution of implanted ions, a layer of large extended defects with low density is formed in the near-surface region followed by a layer of smaller extended defects with larger density. A different character of accumulation of electrically active donor defects in the films with and without a protective graded-gap surface layer has been revealed. It is demonstrated that p +- n- structures are formed on the basis of n-type material upon activation of arsenic in the process of postimplantation thermal annealing with 100% activation of impurity and complete annihilation of radiation donor defects.

Probabilistic distributions of pinhole defects in atomic layer deposited films on polymeric substrates

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

Yersak, Alexander S., E-mail: alexander.yersak@colorado.edu; Lee, Yung-Cheng

Pinhole defects in atomic layer deposition (ALD) coatings were measured in an area of 30 cm{sup 2} in an ALD reactor, and these defects were represented by a probabilistic cluster model instead of a single defect density value with number of defects over area. With the probabilistic cluster model, the pinhole defects were simulated over a manufacturing scale surface area of ∼1 m{sup 2}. Large-area pinhole defect simulations were used to develop an improved and enhanced design method for ALD-based devices. A flexible thermal ground plane (FTGP) device requiring ALD hermetic coatings was used as an example. Using a single defectmore » density value, it was determined that for an application with operation temperatures higher than 60 °C, the FTGP device would not be possible. The new probabilistic cluster model shows that up to 40.3% of the FTGP would be acceptable. With this new approach the manufacturing yield of ALD-enabled or other thin film based devices with different design configurations can be determined. It is important to guide process optimization and control and design for manufacturability.« less

Influence of aspect ratio and surface defect density on hydrothermally grown ZnO nanorods towards amperometric glucose biosensing applications

NASA Astrophysics Data System (ADS)

Shukla, Mayoorika; Pramila; Dixit, Tejendra; Prakash, Rajiv; Palani, I. A.; Singh, Vipul

2017-11-01

In this work, hydrothermally grown ZnO Nanorods Array (ZNA) has been synthesized over Platinum (Pt) coated glass substrate, for biosensing applications. In-situ addition of strong oxidizing agent viz KMnO4 during hydrothermal growth was found to have profound effect on the physical properties of ZNA. Glucose oxidase (GOx) was later immobilized over ZNA by means of physical adsorption process. Further influence of varying aspect ratio, enzyme loading and surface defects on amperometric glucose biosensor has been analyzed. Significant variation in biosensor performance was observed by varying the amount of KMnO4 addition during the growth. Moreover, investigations revealed that the suppression of surface defects and aspect ratio variation of the ZNA played key role towards the observed improvement in the biosensor performance, thereby significantly affecting the sensitivity and response time of the fabricated biosensor. Among different biosensors fabricated having varied aspect ratio and surface defect density of ZNA, the best electrode resulted into sensitivity and response time to be 18.7 mA cm-2 M-1 and <5 s respectively. The observed results revealed that apart from high aspect ratio nanostructures and the extent of enzyme loading, surface defect density also hold a key towards ZnO nanostructures based bio-sensing applications.

Electronic properties of B and Al doped graphane: A hybrid density functional study

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Igumbor, E.; Andriambelaza, N. F.; Chetty, N.

2018-04-01

Using a hybrid density functional theory approach parametrized by Heyd, Scuseria and Ernzerhof (HSE06 hybrid functional), we study the energetics, structural and electronic properties of a graphane monolayer substitutionally doped with the B (BCH) and Al (AlCH) atoms. The BCH defect can be integrated within a graphane monolayer at a relative low formation energy, without major structural distortions and symmetry breaking. The AlCH defect relaxes outward of the monolayer and breaks the symmetry. The density of states plots indicate that BCH doped graphane monolayer is a wide band gap semiconductor, whereas the AlCH defect introduces the spin dependent mid gap states at the vicinity of the Fermi level, revealing a metallic character with the pronounced magnetic features. We further examine the response of the Al dependent spin states on the multiple charge states doping. We find that the defect formation energy, structural and electronic properties can be altered via charge state modulation. The +1 charge doping opens an energy band gap of 1.75 eV. This value corresponds to the wavelength in the visible spectrum, suggesting an ideal material for solar cell absorbers. Our study fine tunes the graphane band gap through the foreign atom doping as well as via defect charge state modulation.

Calculation of spin-spin zero-field splitting within periodic boundary conditions: Towards all-electron accuracy

NASA Astrophysics Data System (ADS)

Biktagirov, Timur; Schmidt, Wolf Gero; Gerstmann, Uwe

2018-03-01

For high-spin centers, one of the key spectroscopic fingerprints is the zero-field splitting (ZFS) addressable by electron paramagnetic resonance. In this paper, an implementation of the spin-spin contribution to the ZFS tensor within the projector augmented-wave (PAW) formalism is reported. We use a single-determinant approach proposed by M. J. Rayson and P. R. Briddon [Phys. Rev. B 77, 035119 (2008), 10.1103/PhysRevB.77.035119], and complete it by adding a PAW reconstruction term which has not been taken into account before. We benchmark the PAW approach against a well-established all-electron method for a series of diatomic radicals and defects in diamond and cubic silicon carbide. While for some of the defect centers the PAW reconstruction is found to be almost negligible, in agreement with the common assumption, we show that in general it significantly improves the calculated ZFS towards the all-electron results.

Phonon Scattering in Silicon by Multiple Morphological Defects: A Multiscale Analysis

NASA Astrophysics Data System (ADS)

Lorenzi, Bruno; Dettori, Riccardo; Dunham, Marc T.; Melis, Claudio; Tonini, Rita; Colombo, Luciano; Sood, Aditya; Goodson, Kenneth E.; Narducci, Dario

2018-05-01

Ideal thermoelectric materials should possess low thermal conductivity κ along with high electrical conductivity σ . Thus, strategies are needed to impede the propagation of phonons mostly responsible for thermal conduction while only marginally affecting charge carrier diffusion. Defect engineering may provide tools to fulfill this aim, provided that one can achieve an adequate understanding of the role played by multiple morphological defects in scattering thermal energy carriers. In this paper, we study how various morphological defects such as grain boundaries and dispersed nanovoids reduce the thermal conductivity of silicon. A blended approach has been adopted, using data from both simulations and experiments in order to cover a wide range of defect densities. We show that the co-presence of morphological defects with different characteristic scattering length scales is effective in reducing the thermal conductivity. We also point out that non-gray models (i.e. models with spectral resolution) are required to improve the accuracy of predictive models explaining the dependence of κ on the density of morphological defects. Finally, the application of spectral models to Matthiessen's rule is critically addressed with the aim of arriving at a compact model of phonon scattering in highly defective materials showing that non-local descriptors would be needed to account for lattice distortion due to nanometric voids.

Exceptional gettering response of epitaxially grown kerfless silicon

DOE PAGES

Powell, D. M.; Markevich, V. P.; Hofstetter, J.; ...

2016-02-08

The bulk minority-carrier lifetime in p- and n-type kerfless epitaxial (epi) crystalline silicon wafers is shown to increase >500 during phosphorus gettering. We employ kinetic defect simulations and microstructural characterization techniques to elucidate the root cause of this exceptional gettering response. Simulations and deep-level transient spectroscopy (DLTS) indicate that a high concentra- tion of point defects (likely Pt) is “locked in” during fast (60 C/min) cooling during epi wafer growth. The fine dispersion of moderately fast-diffusing recombination-active point defects limits as-grown lifetime but can also be removed during gettering, confirmed by DLTS measurements. Synchrotron-based X-ray fluorescence microscopy indicates metal agglomeratesmore » at structural defects, yet the structural defect density is sufficiently low to enable high lifetimes. Consequently, after phosphorus diffusion gettering, epi silicon exhibits a higher lifetime than materials with similar bulk impurity contents but higher densities of structural defects, including multicrystalline ingot and ribbon silicon materials. As a result, device simulations suggest a solar-cell efficiency potential of this material >23%.« less

Trade-off between quantum capacitance and thermodynamic stability of defected graphene: an implication for supercapacitor electrodes

NASA Astrophysics Data System (ADS)

Srivastava, Anurag; SanthiBhushan, Boddepalli

2018-03-01

Defects are inevitable most of the times either at the synthesis, handling or processing stage of graphene, causes significant deviation of properties. The present work discusses the influence of vacancy defects on the quantum capacitance as well as thermodynamic stability of graphene, and the nitrogen doping pattern needs to be followed to attain a trade-off between these two. Density Functional Theory (DFT) calculations have been performed to analyze various vacancy defects and different possible nitrogen doping patterns at the vacancy site of graphene, with an implication for supercapacitor electrodes. The results signify that vacancy defect improves the quantum capacitance of graphene at the cost of thermodynamic stability, while the nitrogen functionalization at the vacancy improves thermodynamic stability and quantum capacitance both. It has been observed that functionalizing all the dangling carbons at the defect site with nitrogen is the key to attain high thermodynamic stability as well as quantum capacitance. Furthermore, the results signify the suitability of these functionalized graphenes for anode electrode of high energy density asymmetric supercapacitors.

On the phantom barrier crossing and the bounds on the speed of sound in non-minimal derivative coupling theories

NASA Astrophysics Data System (ADS)

Quiros, Israel; Gonzalez, Tame; Nucamendi, Ulises; García-Salcedo, Ricardo; Horta-Rangel, Francisco Antonio; Saavedra, Joel

2018-04-01

In this paper we investigate the so-called ‘phantom barrier crossing’ issue in a cosmological model based on the scalar–tensor theory with non-minimal derivative coupling to the Einstein tensor. Special attention will be paid to the physical bounds on the squared sound speed. The numeric results are geometrically illustrated by means of a qualitative procedure of analysis that is based on the mapping of the orbits in the phase plane onto the surfaces that represent physical quantities in the extended phase space, that is: the phase plane complemented with an additional dimension relative to the given physical parameter. We find that the cosmological model based on the non-minimal derivative coupling theory—this includes both the quintessence and the pure derivative coupling cases—has serious causality problems related to superluminal propagation of the scalar and tensor perturbations. Even more disturbing is the finding that, despite the fact that the underlying theory is free of the Ostrogradsky instability, the corresponding cosmological model is plagued by the Laplacian (classical) instability related with negative squared sound speed. This instability leads to an uncontrollable growth of the energy density of the perturbations that is inversely proportional to their wavelength. We show that, independent of the self-interaction potential, for positive coupling the tensor perturbations propagate superluminally, while for negative coupling a Laplacian instability arises. This latter instability invalidates the possibility for the model to describe the primordial inflation.

Viable inflationary evolution from Einstein frame loop quantum cosmology

NASA Astrophysics Data System (ADS)

de Haro, Jaume; Odintsov, S. D.; Oikonomou, V. K.

2018-04-01

In this work we construct a bottom-up reconstruction technique for loop quantum cosmology scalar-tensor theories, from the observational indices. Particularly, the reconstruction technique is based on fixing the functional form of the scalar-to-tensor ratio as a function of the e -foldings number. The aim of the technique is to realize viable inflationary scenarios, and the only assumption that must hold true in order for the reconstruction technique to work is that the dynamical evolution of the scalar field obeys the slow-roll conditions. We use two functional forms for the scalar-to-tensor ratio, one of which corresponds to a popular inflationary class of models, the α attractors. For the latter, we calculate the leading order behavior of the spectral index and we demonstrate that the resulting inflationary theory is viable and compatible with the latest Planck and BICEP2/Keck-Array data. In addition, we find the classical limit of the theory, and as we demonstrate, the loop quantum cosmology corrected theory and the classical theory are identical at leading order in the perturbative expansion quantified by the parameter ρc, which is the critical density of the quantum theory. Finally, by using the formalism of slow-roll scalar-tensor loop quantum cosmology, we investigate how several inflationary potentials can be realized by the quantum theory, and we calculate directly the slow-roll indices and the corresponding observational indices. In addition, the f (R ) gravity frame picture is presented.

Impact of defects on the electrical transport, optical properties and failure mechanisms of GaN nanowires.

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

Armstrong, Andrew M.; Aubry, Sylvie; Shaner, Eric Arthur

2010-09-01

We present the results of a three year LDRD project that focused on understanding the impact of defects on the electrical, optical and thermal properties of GaN-based nanowires (NWs). We describe the development and application of a host of experimental techniques to quantify and understand the physics of defects and thermal transport in GaN NWs. We also present the development of analytical models and computational studies of thermal conductivity in GaN NWs. Finally, we present an atomistic model for GaN NW electrical breakdown supported with experimental evidence. GaN-based nanowires are attractive for applications requiring compact, high-current density devices such asmore » ultraviolet laser arrays. Understanding GaN nanowire failure at high-current density is crucial to developing nanowire (NW) devices. Nanowire device failure is likely more complex than thin film due to the prominence of surface effects and enhanced interaction among point defects. Understanding the impact of surfaces and point defects on nanowire thermal and electrical transport is the first step toward rational control and mitigation of device failure mechanisms. However, investigating defects in GaN NWs is extremely challenging because conventional defect spectroscopy techniques are unsuitable for wide-bandgap nanostructures. To understand NW breakdown, the influence of pre-existing and emergent defects during high current stress on NW properties will be investigated. Acute sensitivity of NW thermal conductivity to point-defect density is expected due to the lack of threading dislocation (TD) gettering sites, and enhanced phonon-surface scattering further inhibits thermal transport. Excess defect creation during Joule heating could further degrade thermal conductivity, producing a viscous cycle culminating in catastrophic breakdown. To investigate these issues, a unique combination of electron microscopy, scanning luminescence and photoconductivity implemented at the nanoscale will be used in concert with sophisticated molecular-dynamics calculations of surface and defect-mediated NW thermal transport. This proposal seeks to elucidate long standing material science questions for GaN while addressing issues critical to realizing reliable GaN NW devices.« less

Familial hypercholesterolemia

MedlinePlus

Type II hyperlipoproteinemia; Hypercholesterolemic xanthomatosis; Low density lipoprotein receptor mutation ... defect makes the body unable to remove low density lipoprotein (LDL, or bad) cholesterol from the blood. ...

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)

NASA Astrophysics Data System (ADS)

Khan, Shehryar; Pollet, Rodolphe; Vuilleumier, Rodolphe; Kowalewski, Jozef; Odelius, Michael

2017-12-01

In this work, we present ab initio calculations of the zero-field splitting (ZFS) of a gadolinium complex [Gd(iii)(HPDO3A)(H2O)] sampled from an ab initio molecular dynamics (AIMD) simulation. We perform both post-Hartree-Fock (complete active space self-consistent field—CASSCF) and density functional theory (DFT) calculations of the ZFS and compare and contrast the methods with experimental data. Two different density functional approximations (TPSS and LC-BLYP) were investigated. The magnitude of the ZFS from the CASSCF calculations is in good agreement with experiment, whereas the DFT results in varying degrees overestimate the magnitude of the ZFS for both functionals and exhibit a strong functional dependence. It was found in the sampling over the AIMD trajectory that the fluctuations in the transient ZFS tensor derived from DFT are not correlated with those of CASSCF nor does the magnitude of the ZFS from CASSCF and DFT correlate. From the fluctuations in the ZFS tensor, we extract a correlation time of the transient ZFS which is on the sub-picosecond time scale, showing a faster decay than experimental estimates.

Simulations of molecular diffusion in lattices of cells: insights for NMR of red blood cells.

PubMed Central

Regan, David G; Kuchel, Philip W

2002-01-01

The pulsed field-gradient spin-echo (PGSE) nuclear magnetic resonance (NMR) experiment, conducted on a suspension of red blood cells (RBC) in a strong magnetic field yields a q-space plot consisting of a series of maxima and minima. This is mathematically analogous to a classical optical diffraction pattern. The method provides a noninvasive and novel means of characterizing cell suspensions that is sensitive to changes in cell shape and packing density. The positions of the features in a q-space plot characterize the rate of exchange across the membrane, cell dimensions, and packing density. A diffusion tensor, containing information regarding the diffusion anisotropy of the system, can also be derived from the PGSE NMR data. In this study, we carried out Monte Carlo simulations of diffusion in suspensions of "virtual" cells that had either biconcave disc (as in RBC) or oblate spheroid geometry. The simulations were performed in a PGSE NMR context thus enabling predictions of q-space and diffusion tensor data. The simulated data were compared with those from real PGSE NMR diffusion experiments on RBC suspensions that had a range of hematocrit values. Methods that facilitate the processing of q-space data were also developed. PMID:12080109

A micromechanical approach for homogenization of elastic metamaterials with dynamic microstructure.

PubMed

Muhlestein, Michael B; Haberman, Michael R

2016-08-01

An approximate homogenization technique is presented for generally anisotropic elastic metamaterials consisting of an elastic host material containing randomly distributed heterogeneities displaying frequency-dependent material properties. The dynamic response may arise from relaxation processes such as viscoelasticity or from dynamic microstructure. A Green's function approach is used to model elastic inhomogeneities embedded within a uniform elastic matrix as force sources that are excited by a time-varying, spatially uniform displacement field. Assuming dynamic subwavelength inhomogeneities only interact through their volume-averaged fields implies the macroscopic stress and momentum density fields are functions of both the microscopic strain and velocity fields, and may be related to the macroscopic strain and velocity fields through localization tensors. The macroscopic and microscopic fields are combined to yield a homogenization scheme that predicts the local effective stiffness, density and coupling tensors for an effective Willis-type constitutive equation. It is shown that when internal degrees of freedom of the inhomogeneities are present, Willis-type coupling becomes necessary on the macroscale. To demonstrate the utility of the homogenization technique, the effective properties of an isotropic elastic matrix material containing isotropic and anisotropic spherical inhomogeneities, isotropic spheroidal inhomogeneities and isotropic dynamic spherical inhomogeneities are presented and discussed.

A micromechanical approach for homogenization of elastic metamaterials with dynamic microstructure

PubMed Central

Haberman, Michael R.

2016-01-01

An approximate homogenization technique is presented for generally anisotropic elastic metamaterials consisting of an elastic host material containing randomly distributed heterogeneities displaying frequency-dependent material properties. The dynamic response may arise from relaxation processes such as viscoelasticity or from dynamic microstructure. A Green's function approach is used to model elastic inhomogeneities embedded within a uniform elastic matrix as force sources that are excited by a time-varying, spatially uniform displacement field. Assuming dynamic subwavelength inhomogeneities only interact through their volume-averaged fields implies the macroscopic stress and momentum density fields are functions of both the microscopic strain and velocity fields, and may be related to the macroscopic strain and velocity fields through localization tensors. The macroscopic and microscopic fields are combined to yield a homogenization scheme that predicts the local effective stiffness, density and coupling tensors for an effective Willis-type constitutive equation. It is shown that when internal degrees of freedom of the inhomogeneities are present, Willis-type coupling becomes necessary on the macroscale. To demonstrate the utility of the homogenization technique, the effective properties of an isotropic elastic matrix material containing isotropic and anisotropic spherical inhomogeneities, isotropic spheroidal inhomogeneities and isotropic dynamic spherical inhomogeneities are presented and discussed. PMID:27616932

A micromechanical approach for homogenization of elastic metamaterials with dynamic microstructure

NASA Astrophysics Data System (ADS)

Muhlestein, Michael B.; Haberman, Michael R.

2016-08-01

An approximate homogenization technique is presented for generally anisotropic elastic metamaterials consisting of an elastic host material containing randomly distributed heterogeneities displaying frequency-dependent material properties. The dynamic response may arise from relaxation processes such as viscoelasticity or from dynamic microstructure. A Green's function approach is used to model elastic inhomogeneities embedded within a uniform elastic matrix as force sources that are excited by a time-varying, spatially uniform displacement field. Assuming dynamic subwavelength inhomogeneities only interact through their volume-averaged fields implies the macroscopic stress and momentum density fields are functions of both the microscopic strain and velocity fields, and may be related to the macroscopic strain and velocity fields through localization tensors. The macroscopic and microscopic fields are combined to yield a homogenization scheme that predicts the local effective stiffness, density and coupling tensors for an effective Willis-type constitutive equation. It is shown that when internal degrees of freedom of the inhomogeneities are present, Willis-type coupling becomes necessary on the macroscale. To demonstrate the utility of the homogenization technique, the effective properties of an isotropic elastic matrix material containing isotropic and anisotropic spherical inhomogeneities, isotropic spheroidal inhomogeneities and isotropic dynamic spherical inhomogeneities are presented and discussed.

Role of structural anisotropy of biological tissues in poroelastic wave propagation

PubMed Central

Cardoso, Luis; Cowin, Stephen C.

2011-01-01

Ultrasound waves have a broad range of clinical applications as a non-destructive testing approach in imaging and in the diagnoses of medical conditions. Generally, biological tissues are modeled as an homogenized equivalent medium with an apparent density through which a single wave propagates. Only the first wave arriving at the ultrasound probe is used for the measurement of the speed of sound. However, the existence of a second wave in tissues such as cancellous bone has been reported and its existence is an unequivocal signature of Biot type poroelastic media. To account for the fact that ultrasound is sensitive to microarchitecture as well as density, a fabric-dependent anisotropic poroelastic ultrasound (PEU) propagation theory was recently developed. Key to this development was the inclusion of the fabric tensor - a quantitative stereological measure of the degree of structural anisotropy of bone - into the linear poroelasticity theory. In the present study, this framework is extended to the propagation of waves in several soft and hard tissues. It was found that collagen fibers in soft tissues and the mineralized matrix in hard tissues are responsible for the anisotropy of the solid tissue constituent through the fabric tensor in the model. PMID:22162897

Simulations of molecular diffusion in lattices of cells: insights for NMR of red blood cells.

PubMed

Regan, David G; Kuchel, Philip W

2002-07-01

The pulsed field-gradient spin-echo (PGSE) nuclear magnetic resonance (NMR) experiment, conducted on a suspension of red blood cells (RBC) in a strong magnetic field yields a q-space plot consisting of a series of maxima and minima. This is mathematically analogous to a classical optical diffraction pattern. The method provides a noninvasive and novel means of characterizing cell suspensions that is sensitive to changes in cell shape and packing density. The positions of the features in a q-space plot characterize the rate of exchange across the membrane, cell dimensions, and packing density. A diffusion tensor, containing information regarding the diffusion anisotropy of the system, can also be derived from the PGSE NMR data. In this study, we carried out Monte Carlo simulations of diffusion in suspensions of "virtual" cells that had either biconcave disc (as in RBC) or oblate spheroid geometry. The simulations were performed in a PGSE NMR context thus enabling predictions of q-space and diffusion tensor data. The simulated data were compared with those from real PGSE NMR diffusion experiments on RBC suspensions that had a range of hematocrit values. Methods that facilitate the processing of q-space data were also developed.

Defect Proliferation in Active Nematic Suspensions

NASA Astrophysics Data System (ADS)

Mishra, Prashant; Bowick, Mark J.; Giomi, Luca; Marchetti, M. Cristina

2014-03-01

The rich structure of equilibrium nematic suspensions, with their characteristic disclination defects, is modified when active forces come into play. The uniform nematic state is known to be unstable to splay (extensile) or bend (contractile) deformations above a critical activity. At even higher activity the flow becomes oscillatory and eventually turbulent. Using hydrodynamics, we classify the active flow regimes as functions of activity and order parameter friction for both contractile and extensile systems. The turbulent regime is marked by a non-zero steady state density of mobile defect pairs. The defect density itself scales with an ``active Ericksen number,'' defined as the ratio of the rate at which activity is injected into the system to the relaxation rate of orientational deformations. The work at Syracuse University was supported by the NSF on grant DMR-1004789 and by the Syracuse Soft Matter Program.

Defect detection and control in an analog CMOS process

NASA Astrophysics Data System (ADS)

Taucher, Franz; Evans, Ivor R.

1996-09-01

Over the last 12 months, Austria Mikro Systeme has installed an even more rigorous system of defect density measurement, monitoring and control in its facility at Unterpremstatten. To accomplish this, 2 test devices (Medusa 1 and 2) were designed which allow possible defects in all layers of the process to be located. These devices are 8 by 9 mm2 in area and contain various structures to quantify the density of defects causing continuity, bridging and inter-layer isolation failure. The devices move through the waferfab receiving all process steps with the usual handling and operator procedures, from which it is clear, that the density of defects measured is representative of that of normal production material. The wafers are tested electrically using a Keithley S450, and data analysis is done with RS1 and EXCEL. By using yield models available from the literature, the correspondence in yield estimates made in this way and actual production yields were generally within 3%. Applying this technique allows the yield loss mechanisms to be isolated and then prioritized. The chipset identified several areas within the process which required special attention. These included implant optimization to reduce gate oxide damage, defect reduction in the metal-etch process, increased leakage currents caused by implant channeling and second poly etch-control to avoid 'bridging' around poly 1 periphery. Successful actions at these points have led to a significant improvement in wafer probe yields at Austria Mikro Systeme.

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

Universal two-dimensional characteristics in perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs)

NASA Astrophysics Data System (ADS)

Sato, Nobuya; Akashi, Ryosuke; Tsuneyuki, Shinji

2017-07-01

A series of unsynthesized perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs) are investigated by the density functional calculations. These oxyhydrides are stable in the sense of the formation energies for some possible synthesis reactions. They are crystallized into quite similar crystal structures with the long c-axis, and the corner-sharing TiO4H2 octahedra of the ideal perovskite-type structure are deformed into the 5-fold coordinated titanium atoms with the OH plane and the apical oxygen atoms. All of these oxyhydrides exhibit two-dimensional electronic states at the valence band maximum characterized by the in-plane oxygen 2p and the hydrogen 1s orbitals. While the c-axis becomes short as the ionic radius of the A atom becomes small and the two-dimensional characteristics are weakened, the electronic state at the valence band maximum is still characterized as the O-H in-plane state. Additionally, the Born effective charge tensors, spontaneous electric polarizations, dielectric tensors, and piezoelectric tensors are evaluated. It is found that the spontaneous electric polarizations of these oxyhydrides are much larger than that of tetragonal BaTiO3.

A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.

PubMed

Olejniczak, Małgorzata; Bast, Radovan; Saue, Trond; Pecul, Magdalena

2012-01-07

We report the implementation of nuclear magnetic resonance (NMR) shielding tensors within the four-component relativistic Kohn-Sham density functional theory including non-collinear spin magnetization and employing London atomic orbitals to ensure gauge origin independent results, together with a new and efficient scheme for assuring correct balance between the large and small components of a molecular four-component spinor in the presence of an external magnetic field (simple magnetic balance). To test our formalism we have carried out calculations of NMR shielding tensors for the HX series (X = F, Cl, Br, I, At), the Xe atom, and the Xe dimer. The advantage of simple magnetic balance scheme combined with the use of London atomic orbitals is the fast convergence of results (when compared with restricted kinetic balance) and elimination of linear dependencies in the basis set (when compared to unrestricted kinetic balance). The effect of including spin magnetization in the description of NMR shielding tensor has been found important for hydrogen atoms in heavy HX molecules, causing an increase of isotropic values of 10%, but negligible for heavy atoms.

Search for Tensor, Vector, and Scalar Polarizations in the Stochastic Gravitational-Wave Background.

PubMed

Abbott, B P; Abbott, R; Abbott, T D; Acernese, F; Ackley, K; Adams, C; Adams, T; Addesso, P; Adhikari, R X; Adya, V B; Affeldt, C; Afrough, M; Agarwal, B; Agathos, M; Agatsuma, K; Aggarwal, N; Aguiar, O D; Aiello, L; Ain, A; Ajith, P; Allen, B; Allen, G; Allocca, A; Altin, P A; Amato, A; Ananyeva, A; Anderson, S B; Anderson, W G; Angelova, S V; Antier, S; Appert, S; Arai, K; Araya, M C; Areeda, J S; Arnaud, N; Ascenzi, S; Ashton, G; Ast, M; Aston, S M; Astone, P; Atallah, D V; Aufmuth, P; Aulbert, C; AultONeal, K; Austin, C; Avila-Alvarez, A; Babak, S; Bacon, P; Bader, M K M; Bae, S; Baker, P T; Baldaccini, F; Ballardin, G; Ballmer, S W; Banagiri, S; Barayoga, J C; Barclay, S E; Barish, B C; Barker, D; Barkett, K; Barone, F; Barr, B; Barsotti, L; Barsuglia, M; Barta, D; Bartlett, J; Bartos, I; Bassiri, R; Basti, A; Batch, J C; Bawaj, M; Bayley, J C; Bazzan, M; Bécsy, B; Beer, C; Bejger, M; Belahcene, I; Bell, A S; Berger, B K; Bergmann, G; Bero, J J; Berry, C P L; Bersanetti, D; Bertolini, A; 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D'Antonio, S; Danzmann, K; Dasgupta, A; Da Silva Costa, C F; Dattilo, V; Dave, I; Davier, M; Davis, D; Daw, E J; Day, B; De, S; DeBra, D; Degallaix, J; De Laurentis, M; Deléglise, S; Del Pozzo, W; Demos, N; Denker, T; Dent, T; De Pietri, R; Dergachev, V; De Rosa, R; DeRosa, R T; De Rossi, C; DeSalvo, R; de Varona, O; Devenson, J; Dhurandhar, S; Díaz, M C; Di Fiore, L; Di Giovanni, M; Di Girolamo, T; Di Lieto, A; Di Pace, S; Di Palma, I; Di Renzo, F; Doctor, Z; Dolique, V; Donovan, F; Dooley, K L; Doravari, S; Dorrington, I; Douglas, R; Dovale Álvarez, M; Downes, T P; Drago, M; Dreissigacker, C; Driggers, J C; Du, Z; Ducrot, M; Dupej, P; Dwyer, S E; Edo, T B; Edwards, M C; Effler, A; Eggenstein, H-B; Ehrens, P; Eichholz, J; Eikenberry, S S; Eisenstein, R A; Essick, R C; Estevez, D; Etienne, Z B; Etzel, T; Evans, M; Evans, T M; Factourovich, M; Fafone, V; Fair, H; Fairhurst, S; Fan, X; Farinon, S; Farr, B; Farr, W M; Fauchon-Jones, E J; Favata, M; Fays, M; Fee, C; Fehrmann, H; Feicht, J; Fejer, M M; Fernandez-Galiana, A; Ferrante, I; Ferreira, E C; Ferrini, F; Fidecaro, F; Finstad, D; Fiori, I; Fiorucci, D; Fishbach, M; Fisher, R P; Fitz-Axen, M; Flaminio, R; Fletcher, M; Fong, H; Font, J A; Forsyth, P W F; Forsyth, S S; Fournier, J-D; Frasca, S; Frasconi, F; Frei, Z; Freise, A; Frey, R; Frey, V; Fries, E M; Fritschel, P; Frolov, V V; Fulda, P; Fyffe, M; Gabbard, H; Gadre, B U; Gaebel, S M; Gair, J R; Gammaitoni, L; Ganija, M R; Gaonkar, S G; Garcia-Quiros, C; Garufi, F; Gateley, B; Gaudio, S; Gaur, G; Gayathri, V; Gehrels, N; Gemme, G; Genin, E; Gennai, A; George, D; George, J; Gergely, L; Germain, V; Ghonge, S; Ghosh, Abhirup; Ghosh, Archisman; Ghosh, S; Giaime, J A; Giardina, K D; Giazotto, A; Gill, K; Glover, L; Goetz, E; Goetz, R; Gomes, S; Goncharov, B; González, G; Gonzalez Castro, J M; Gopakumar, A; Gorodetsky, M L; Gossan, S E; Gosselin, M; Gouaty, R; Grado, A; Graef, C; Granata, M; Grant, A; Gras, S; Gray, C; Greco, G; Green, A C; Gretarsson, E M; Groot, P; Grote, H; 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Karvinen, K S; Kasprzack, M; Katolik, M; Katsavounidis, E; Katzman, W; Kaufer, S; Kawabe, K; Kéfélian, F; Keitel, D; Kemball, A J; Kennedy, R; Kent, C; Key, J S; Khalili, F Y; Khan, I; Khan, S; Khan, Z; Khazanov, E A; Kijbunchoo, N; Kim, Chunglee; Kim, J C; Kim, K; Kim, W; Kim, W S; Kim, Y-M; Kimbrell, S J; King, E J; King, P J; Kinley-Hanlon, M; Kirchhoff, R; Kissel, J S; Kleybolte, L; Klimenko, S; Knowles, T D; Koch, P; Koehlenbeck, S M; Koley, S; Kondrashov, V; Kontos, A; Korobko, M; Korth, W Z; Kowalska, I; Kozak, D B; Krämer, C; Kringel, V; Królak, A; Kuehn, G; Kumar, P; Kumar, R; Kumar, S; Kuo, L; Kutynia, A; Kwang, S; Lackey, B D; Lai, K H; Landry, M; Lang, R N; Lange, J; Lantz, B; Lanza, R K; Lartaux-Vollard, A; Lasky, P D; Laxen, M; Lazzarini, A; Lazzaro, C; Leaci, P; Leavey, S; Lee, C H; Lee, H K; Lee, H M; Lee, H W; Lee, K; Lehmann, J; Lenon, A; Leonardi, M; Leroy, N; Letendre, N; Levin, Y; Li, T G F; Linker, S D; Littenberg, T B; Liu, J; Lo, R K L; Lockerbie, N A; London, L T; Lord, J E; Lorenzini, M; Loriette, V; Lormand, M; Losurdo, G; Lough, J D; Lousto, C O; Lovelace, G; Lück, H; Lumaca, D; Lundgren, A P; Lynch, R; Ma, Y; Macas, R; Macfoy, S; Machenschalk, B; MacInnis, M; Macleod, D M; Magaña Hernandez, I; Magaña-Sandoval, F; Magaña Zertuche, L; Magee, R M; Majorana, E; Maksimovic, I; Man, N; Mandic, V; Mangano, V; Mansell, G L; Manske, M; Mantovani, M; Marchesoni, F; Marion, F; Márka, S; Márka, Z; Markakis, C; Markosyan, A S; Markowitz, A; Maros, E; Marquina, A; Martelli, F; Martellini, L; Martin, I W; Martin, R M; Martynov, D V; Mason, K; Massera, E; Masserot, A; Massinger, T J; Masso-Reid, M; Mastrogiovanni, S; Matas, A; Matichard, F; Matone, L; Mavalvala, N; Mazumder, N; McCarthy, R; McClelland, D E; McCormick, S; McCuller, L; McGuire, S C; McIntyre, G; McIver, J; McManus, D J; McNeill, L; McRae, T; McWilliams, S T; Meacher, D; Meadors, G D; Mehmet, M; Meidam, J; Mejuto-Villa, E; Melatos, A; Mendell, G; Mercer, R A; Merilh, E L; Merzougui, M; Meshkov, S; Messenger, C; Messick, C; Metzdorff, R; Meyers, P M; Miao, H; Michel, C; Middleton, H; Mikhailov, E E; Milano, L; Miller, A L; Miller, B B; Miller, J; Millhouse, M; Milovich-Goff, M C; Minazzoli, O; Minenkov, Y; Ming, J; Mishra, C; Mitra, S; Mitrofanov, V P; Mitselmakher, G; Mittleman, R; Moffa, D; Moggi, A; Mogushi, K; Mohan, M; Mohapatra, S R P; Montani, M; Moore, C J; Moraru, D; Moreno, G; Morriss, S R; Mours, B; Mow-Lowry, C M; Mueller, G; Muir, A W; Mukherjee, Arunava; Mukherjee, D; Mukherjee, S; Mukund, N; Mullavey, A; Munch, J; Muñiz, E A; Muratore, M; Murray, P G; Napier, K; Nardecchia, I; Naticchioni, L; Nayak, R K; Neilson, J; Nelemans, G; Nelson, T J N; Nery, M; Neunzert, A; Nevin, L; Newport, J M; Newton, G; Ng, K K Y; Nguyen, T T; Nichols, D; Nielsen, A B; Nissanke, S; Nitz, A; Noack, A; Nocera, F; Nolting, D; North, C; Nuttall, L K; Oberling, J; O'Dea, G D; Ogin, G H; Oh, J J; Oh, S H; Ohme, F; Okada, M A; Oliver, M; Oppermann, P; Oram, Richard J; O'Reilly, B; Ormiston, R; Ortega, L F; O'Shaughnessy, R; Ossokine, S; Ottaway, D J; Overmier, H; Owen, B J; Pace, A E; Page, J; Page, M A; Pai, A; Pai, S A; Palamos, J R; Palashov, O; Palomba, C; Pal-Singh, A; Pan, Howard; Pan, Huang-Wei; Pang, B; Pang, P T H; Pankow, C; Pannarale, F; Pant, B C; Paoletti, F; Paoli, A; Papa, M A; Parida, A; Parker, W; Pascucci, D; Pasqualetti, A; Passaquieti, R; Passuello, D; Patil, M; Patricelli, B; Pearlstone, B L; Pedraza, M; Pedurand, R; Pekowsky, L; Pele, A; Penn, S; Perez, C J; Perreca, A; Perri, L M; Pfeiffer, H P; Phelps, M; Piccinni, O J; Pichot, M; Piergiovanni, F; Pierro, V; Pillant, G; Pinard, L; Pinto, I M; Pirello, M; Pitkin, M; Poe, M; Poggiani, R; Popolizio, P; Porter, E K; Post, A; Powell, J; Prasad, J; Pratt, J W W; Pratten, G; Predoi, V; Prestegard, T; Prijatelj, M; Principe, M; Privitera, S; Prodi, G A; Prokhorov, L G; Puncken, O; Punturo, M; Puppo, P; Pürrer, M; Qi, H; Quetschke, V; Quintero, E A; Quitzow-James, R; Raab, F J; Rabeling, D S; Radkins, H; Raffai, P; 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Torrie, C I; Töyrä, D; Travasso, F; Traylor, G; Trinastic, J; Tringali, M C; Trozzo, L; Tsang, K W; Tse, M; Tso, R; Tsukada, L; Tsuna, D; Tuyenbayev, D; Ueno, K; Ugolini, D; Unnikrishnan, C S; Urban, A L; Usman, S A; Vahlbruch, H; Vajente, G; Valdes, G; van Bakel, N; van Beuzekom, M; van den Brand, J F J; Van Den Broeck, C; Vander-Hyde, D C; van der Schaaf, L; van Heijningen, J V; van Veggel, A A; Vardaro, M; Varma, V; Vass, S; Vasúth, M; Vecchio, A; Vedovato, G; Veitch, J; Veitch, P J; Venkateswara, K; Venugopalan, G; Verkindt, D; Vetrano, F; Viceré, A; Viets, A D; Vinciguerra, S; Vine, D J; Vinet, J-Y; Vitale, S; Vo, T; Vocca, H; Vorvick, C; Vyatchanin, S P; Wade, A R; Wade, L E; Wade, M; Walet, R; Walker, M; Wallace, L; Walsh, S; Wang, G; Wang, H; Wang, J Z; Wang, W H; Wang, Y F; Ward, R L; Warner, J; Was, M; Watchi, J; Weaver, B; Wei, L-W; Weinert, M; Weinstein, A J; Weiss, R; Wen, L; Wessel, E K; Weßels, P; Westerweck, J; Westphal, T; Wette, K; Whelan, J T; Whiting, B F; Whittle, C; 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2018-05-18

The detection of gravitational waves with Advanced LIGO and Advanced Virgo has enabled novel tests of general relativity, including direct study of the polarization of gravitational waves. While general relativity allows for only two tensor gravitational-wave polarizations, general metric theories can additionally predict two vector and two scalar polarizations. The polarization of gravitational waves is encoded in the spectral shape of the stochastic gravitational-wave background, formed by the superposition of cosmological and individually unresolved astrophysical sources. Using data recorded by Advanced LIGO during its first observing run, we search for a stochastic background of generically polarized gravitational waves. We find no evidence for a background of any polarization, and place the first direct bounds on the contributions of vector and scalar polarizations to the stochastic background. Under log-uniform priors for the energy in each polarization, we limit the energy densities of tensor, vector, and scalar modes at 95% credibility to Ω_{0}^{T}<5.58×10^{-8}, Ω_{0}^{V}<6.35×10^{-8}, and Ω_{0}^{S}<1.08×10^{-7} at a reference frequency f_{0}=25  Hz.

Leveling coatings for reducing the atomic oxygen defect density in protected graphite fiber epoxy composites

NASA Astrophysics Data System (ADS)

Jaworske, D. A.; Degroh, Kim K.; Podojil, G.; McCollum, T.; Anzic, J.

1992-11-01

Pinholes or other defect sites in a protective oxide coating provide pathways for atomic oxygen in low Earth orbit to reach underlying material. One concept of enhancing the lifetime of materials in low Earth orbit is to apply a leveling coating to the material prior to applying any reflective and protective coatings. Using a surface tension leveling coating concept, a low viscosity epoxy was applied to the surface of several composite coupons. A protective layer of 1000 A of SiO2 was deposited on top of the leveling coating, and the coupons were exposed to an atomic oxygen environment in a plasma asher. Pinhole populations per unit area were estimated by counting the number of undercut sites observed by scanning electron microscopy. Defect density values of 180,000 defects/sq cm were reduced to about 1000 defects/sq cm as a result of the applied leveling coating. These improvements occur at a mass penalty of about 2.5 mg/sq cm.

Leveling coatings for reducing the atomic oxygen defect density in protected graphite fiber epoxy composites

NASA Technical Reports Server (NTRS)

Jaworske, D. A.; Degroh, K. K.; Podojil, G.; Mccollum, T.; Anzic, J.

1992-01-01

Pinholes or other defect sites in a protective oxide coating provide pathways for atomic oxygen in low Earth orbit to reach underlying material. One concept for enhancing the lifetime of materials in low Earth orbits is to apply a leveling coating to the material prior to applying any reflective and protective coatings. Using a surface tension leveling coating concept, a low viscosity epoxy was applied to the surface of several composite coupons. A protective layer of 1000 A of SiO2 was deposited on top of the leveling coating, and the coupons were exposed to an atomic oxygen environment in a plasma asher. Pinhole populations per unit area were estimated by counting the number of undercut sites observed by scanning electron microscopy. Defect density values of 180,000 defects/sq cm were reduced to about 1000 defects/sq cm as a result of the applied leveling coating. These improvements occur at a mass penalty of about 2.5 mg/sq cm.

Leveling coatings for reducing the atomic oxygen defect density in protected graphite fiber epoxy composites

NASA Technical Reports Server (NTRS)

Jaworske, D. A.; Degroh, Kim K.; Podojil, G.; Mccollum, T.; Anzic, J.

1992-01-01

Pinholes or other defect sites in a protective oxide coating provide pathways for atomic oxygen in low Earth orbit to reach underlying material. One concept of enhancing the lifetime of materials in low Earth orbit is to apply a leveling coating to the material prior to applying any reflective and protective coatings. Using a surface tension leveling coating concept, a low viscosity epoxy was applied to the surface of several composite coupons. A protective layer of 1000 A of SiO2 was deposited on top of the leveling coating, and the coupons were exposed to an atomic oxygen environment in a plasma asher. Pinhole populations per unit area were estimated by counting the number of undercut sites observed by scanning electron microscopy. Defect density values of 180,000 defects/sq cm were reduced to about 1000 defects/sq cm as a result of the applied leveling coating. These improvements occur at a mass penalty of about 2.5 mg/sq cm.

Semiconducting molecular crystals: Bulk in-gap states modified by structural and chemical defects

NASA Astrophysics Data System (ADS)

Haas, S.; Krellner, C.; Goldmann, C.; Pernstich, K. P.; Gundlach, D. J.; Batlogg, B.

2007-03-01

Charge transport in organic molecular crystals is strongly influenced by the density of localized in-gap states (traps). Thus, a profound knowledge of the defect states' origin is essential. Temperature-dependent space-charge limited current (TD-SCLC) spectroscopy was used as a powerful tool to quantitatively study the density of states (DOS) in high-quality rubrene and pentacene single crystals. In particular, changes of the DOS due to intentionally induced chemical and structural defects were monitored. For instance, the controlled exposure of pentacene and rubrene to x-ray radiation results in a broad over-all increase of the DOS. Namely, the ionizing radiation induces a variety of both chemical and structural defects. On the other hand, exposure of rubrene to UV-excited oxygen is reflected in a sharp peak in the DOS, whereas in a similar experiment with pentacene oxygen acts as a dopant, and possible defects are metastable on the time-scale of the measurement, thus leaving the extracted DOS virtually unchanged.

Substrate preparation effects on defect density in molecular beam epitaxial growth of CdTe on CdTe (100) and (211)B

DOE PAGES

Burton, George L.; Diercks, David R.; Perkins, Craig L.; ...

2017-07-01

Recent studies have demonstrated that growth of CdTe on CdTe (100) and (211)B substrates via molecular beam epitaxy (MBE) results in planar defect densities 2 and 3 orders of magnitude higher than growth on InSb (100) substrates, respectively. To understand this shortcoming, MBE growth on CdTe substrates with a variety of substrate preparation methods is studied by scanning electron microscopy, secondary ion mass spectrometry, x-ray photoelectron spectroscopy, cross sectional transmission electron microscopy, and atom probe tomography (APT). Prior to growth, carbon is shown to remain on substrate surfaces even after atomic hydrogen cleaning. APT revealed that following the growth ofmore » films, trace amounts of carbon remained at the substrate/film interface. This residual carbon may lead to structural degradation, which was determined as the main cause of higher defect density.« less

Irradiation-induced Ag nanocluster nucleation in silicate glasses: Analogy with photography

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

Espiau de Lamaestre, R.; Fontainebleau Research Center, Corning SA, 77210 Avon; Bea, H.

2007-11-15

The synthesis of Ag nanoclusters in soda lime silicate glasses and silica was studied by optical absorption and electron spin resonance experiments under both low (gamma ray) and high (MeV ion) deposited energy density irradiation conditions. Both types of irradiation create electrons and holes whose density and thermal evolution--notably via their interaction with defects--are shown to determine the clustering and growth rates of Ag nanocrystals. We thus establish the influence of redox interactions of defects and silver (poly)ions. The mechanisms are similar to the latent image formation in photography: Irradiation-induced photoelectrons are trapped within the glass matrix, notably on dissolvedmore » noble metal ions and defects, which are thus neutralized (reverse oxidation reactions are also shown to exist). Annealing promotes metal atom diffusion, which, in turn, leads to cluster nuclei formation. The cluster density depends not only on the irradiation fluence but also--and primarily--on the density of deposited energy and the redox properties of the glass. Ion irradiation (i.e., large deposited energy density) is far more effective in cluster formation, despite its lower neutralization efficiency (from Ag{sup +} to Ag{sup 0}) as compared to gamma photon irradiation.« less

Influence of ZnO seed layer precursor molar ratio on the density of interface defects in low temperature aqueous chemically synthesized ZnO nanorods/GaN light-emitting diodes

NASA Astrophysics Data System (ADS)

Alnoor, Hatim; Pozina, Galia; Khranovskyy, Volodymyr; Liu, Xianjie; Iandolo, Donata; Willander, Magnus; Nur, Omer

2016-04-01

Low temperature aqueous chemical synthesis (LT-ACS) of zinc oxide (ZnO) nanorods (NRs) has been attracting considerable research interest due to its great potential in the development of light-emitting diodes (LEDs). The influence of the molar ratio of the zinc acetate (ZnAc): KOH as a ZnO seed layer precursor on the density of interface defects and hence the presence of non-radiative recombination centers in LT-ACS of ZnO NRs/GaN LEDs has been systematically investigated. The material quality of the as-prepared seed layer as quantitatively deduced by the X-ray photoelectron spectroscopy is found to be influenced by the molar ratio. It is revealed by spatially resolved cathodoluminescence that the seed layer molar ratio plays a significant role in the formation and the density of defects at the n-ZnO NRs/p-GaN heterostructure interface. Consequently, LED devices processed using ZnO NRs synthesized with molar ratio of 1:5 M exhibit stronger yellow emission (˜575 nm) compared to those based on 1:1 and 1:3 M ratios as measured by the electroluminescence. Furthermore, seed layer molar ratio shows a quantitative dependence of the non-radiative defect densities as deduced from light-output current characteristics analysis. These results have implications on the development of high-efficiency ZnO-based LEDs and may also be helpful in understanding the effects of the ZnO seed layer on defect-related non-radiative recombination.

Current deflection NDE for pipeline inspection and monitoring

NASA Astrophysics Data System (ADS)

Jarvis, Rollo; Cawley, Peter; Nagy, Peter B.

2016-02-01

Failure of oil and gas pipelines can often be catastrophic, therefore routine inspection for time dependent degradation is essential. In-line inspection is the most common method used; however, this requires the insertion and retrieval of an inspection tool that is propelled by the fluid in the pipe and risks becoming stuck, so alternative methods must often be employed. This work investigates the applicability of a non-destructive evaluation technique for both the detection and growth monitoring of defects, particularly corrosion under insulation. This relies on injecting an electric current along the pipe and indirectly measuring the deflection of current around defects from perturbations in the orthogonal components of the induced magnetic flux density. An array of three orthogonally oriented anisotropic magnetoresistive sensors has been used to measure the magnetic flux density surrounding a 6'' schedule-40 steel pipe carrying 2 A quasi-DC axial current. A finite element model has been developed that predicts the perturbations in magnetic flux density caused by current deflection which has been validated by experimental results. Measurements of the magnetic flux density at 50 mm lift-off from the pipe surface are stable and repeatable to the order of 100 pT which suggests that defect detection or monitoring growth of corrosion-type defects may be possible with a feasible magnitude of injected current. Magnetic signals are additionally incurred by changes in the wall thickness of the pipe due to manufacturing tolerances, and material property variations. If a monitoring scheme using baseline subtraction is employed then the sensitivity to defects can be improved while avoiding false calls.

Topological defects in extended inflation

NASA Technical Reports Server (NTRS)

Copeland, Edmund J.; Kolb, Edward W.; Liddle, Andrew R.

1990-01-01

The production of topological defects, especially cosmic strings, in extended inflation models was considered. In extended inflation, the Universe passes through a first-order phase transition via bubble percolation, which naturally allows defects to form at the end of inflation. The correlation length, which determines the number density of the defects, is related to the mean size of bubbles when they collide. This mechanism allows a natural combination of inflation and large scale structure via cosmic strings.

Imaging of isotropic and anisotropic conductivities from power densities in three dimensions

NASA Astrophysics Data System (ADS)

Monard, François; Rim, Donsub

2018-07-01

We present numerical reconstructions of anisotropic conductivity tensors in three dimensions, from knowledge of a finite family of power density functionals. Such a problem arises in the coupled-physics imaging modality ultrasound modulated electrical impedance tomography for instance. We improve on the algorithms previously derived in Bal et al (2013 Inverse Problems Imaging 7 353–75) Monard and Bal (2013 Commun. PDE 38 1183–207) for both isotropic and anisotropic cases, and we address the well-known issue of vanishing determinants in particular. The algorithm is implemented and we provide numerical results that illustrate the improvements.

First-principles calculation of the reflectance of shock-compressed xenon

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

Norman, G. E.; Saitov, I. M., E-mail: saitovilnur@gmail.com; Stegailov, V. V.

2015-05-15

Within electron density functional theory (DFT), the reflectance of radiation from shock-compressed xenon plasma is calculated. The dependence of the reflectance on the frequency of the incident radiation and on the plasma density is considered. The Fresnel formula is used. The expression for the longitudinal dielectric tensor in the long-wavelength limit is used to calculate the imaginary part of the dielectric function (DF). The real part of the DF is determined by the Kramers-Kronig transformation. The results are compared with experimental data. An approach is proposed to estimate the plasma frequency in shock-compressed xenon.

Strong second harmonic generation in two-dimensional ferroelectric IV-monochalcogenides

NASA Astrophysics Data System (ADS)

Panday, Suman Raj; Fregoso, Benjamin M.

2017-11-01

The two-dimensional ferroelectrics GeS, GeSe, SnS and SnSe are expected to have large spontaneous in-plane electric polarization and enhanced shift-current response. Using density functional methods, we show that these materials also exhibit the largest effective second harmonic generation reported so far. It can reach magnitudes up to 10~nm~V-1 which is about an order of magnitude larger than that of prototypical GaAs. To rationalize this result we model the optical response with a simple one-dimensional two-band model along the spontaneous polarization direction. Within this model the second-harmonic generation tensor is proportional to the shift-current response tensor. The large shift current and second harmonic responses of GeS, GeSe, SnS and SnSe make them promising non-linear materials for optoelectronic applications.

Constraining f(R) gravity in solar system, cosmology and binary pulsar systems

NASA Astrophysics Data System (ADS)

Liu, Tan; Zhang, Xing; Zhao, Wen

2018-02-01

The f (R) gravity can be cast into the form of a scalar-tensor theory, and scalar degree of freedom can be suppressed in high-density regions by the chameleon mechanism. In this article, for the general f (R) gravity, using a scalar-tensor representation with the chameleon mechanism, we calculate the parametrized post-Newtonian parameters γ and β, the effective gravitational constant Geff, and the effective cosmological constant Λeff. In addition, for the general f (R) gravity, we also calculate the rate of orbital period decay of the binary system due to gravitational radiation. Then we apply these results to specific f (R) models (Hu-Sawicki model, Tsujikawa model and Starobinsky model) and derive the constraints on the model parameters by combining the observations in solar system, cosmological scales and the binary systems.

On the effective Stefan-Boltzmann law and the thermodynamic origin of the initial radiation density in warm inflation

NASA Astrophysics Data System (ADS)

Gim, Yongwan; Kim, Wontae

2018-01-01

In this presentation, we are going to explain the thermodynamic origin of warm inflation scenarios by using the effetive Stefan-Boltzmann law. In the warm inflation scenarios, radiation always exists to avoid the graceful exit problem, for which the radiation energy density should be assumed to be finite at the starting point of the warm inflation. To find out the origin of the non-vanishing initial radiation energy density, we derive an effective Stefan-Boltzmann law by considering the non-vanishing trace of the total energy-momentum tensors. The effective Stefan-Boltzmann law successfully shows where the initial radiation energy density is thermodynamically originated from. And by using the above effective Stefan-Boltzmann law, we also study the cosmological scalar perturbation, and obtain the sufficient radiation energy density in order for GUT baryogenesis at the end of inflation. This proceeding is based on Ref. [1

Defect reaction network in Si-doped InAs. Numerical predictions.

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

Schultz, Peter A.

This Report characterizes the defects in the def ect reaction network in silicon - doped, n - type InAs predicted with first principles density functional theory. The reaction network is deduced by following exothermic defect reactions starting with the initially mobile interstitial defects reacting with common displacement damage defects in Si - doped InAs , until culminating in immobile reaction p roducts. The defect reactions and reaction energies are tabulated, along with the properties of all the silicon - related defects in the reaction network. This Report serves to extend the results for the properties of intrinsic defects in bulkmore » InAs as colla ted in SAND 2013 - 2477 : Simple intrinsic defects in InAs : Numerical predictions to include Si - containing simple defects likely to be present in a radiation - induced defect reaction sequence . This page intentionally left blank« less

A Mo-95 and C-13 Solid-state NMR and Relativistic DFT Investigation of Mesitylenetricarbonylmolybdenum(0) -a Typical Transition Metal Piano-stool Complex

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

Bryce, David L.; Wasylishen, Roderick E.

2002-06-21

The chemical shift (CS) and electric field gradient (EFG) tensors in the piano-stool compound mesitylenetricarbonylmolybdenum(0), 1, have been investigated via {sup 95}Mo and {sup 13}C solid-state magic-angle spinning (MAS) NMR as well as relativistic zeroth-order regular approximation density functional theory (ZORA-DFT) calculations. Molybdenum-95 (I = 5/2) MAS NMR spectra acquired at 18.8 T are dominated by the anisotropic chemical shift interaction ({Omega} = 775 {+-} 30 ppm) rather than the 2nd-order quadrupolar interaction (C{sub Q} = -0.96 {+-} 0.15 MHz), an unusual situation for a quadrupolar nucleus. ZORA-DFT calculations of the {sup 95}Mo EFG and CS tensors are in agreementmore » with the experimental data. Mixing of appropriate occupied and virtual d-orbital dominated MOs in the region of the HOMO-LUMO gap are shown to be responsible for the large chemical shift anisotropy. The small, but non-negligible, {sup 95}Mo quadrupolar interaction is discussed in terms of the geometry about Mo. Carbon-13 CPMAS spectra acquired at 4.7 T demonstrate the crystallographic and magnetic nonequivalence of the twelve {sup 13}C nuclei in 1, despite the chemical equivalence of some of these nuclei in isotropic solutions. The principal components of the carbon CS tensors are determined via a Herzfeld-Berger analysis, and indicate that motion of the mesitylene ring is slow compared to a rate which would influence the carbon CS tensors (i.e. tens of {micro}s). ZORA-DFT calculations reproduce the experimental carbon CS tensors accurately. Oxygen-17 EFG and CS tensors for 1 are also calculated and discussed in terms of existing experimental data for related molybdenum carbonyl compounds. This work provides an example of the information available from combined multi-field solid-state multinuclear magnetic resonance and computational investigations of transition metal compounds, in particular the direct study of quadrupolar transition metal nuclei with relatively small magnetic moments.« less

Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems.

PubMed

Van Yperen-De Deyne, A; Pauwels, E; Van Speybroeck, V; Waroquier, M

2012-08-14

In this paper an overview is presented of several approximations within Density Functional Theory (DFT) to calculate g-tensors in transition metal containing systems and a new accurate description of the spin-other-orbit contribution for high spin systems is suggested. Various implementations in a broad variety of software packages (ORCA, ADF, Gaussian, CP2K, GIPAW and BAND) are critically assessed on various aspects including (i) non-relativistic versus relativistic Hamiltonians, (ii) spin-orbit coupling contributions and (iii) the gauge. Particular attention is given to the level of accuracy that can be achieved for codes that allow g-tensor calculations under periodic boundary conditions, as these are ideally suited to efficiently describe extended condensed-phase systems containing transition metals. In periodic codes like CP2K and GIPAW, the g-tensor calculation schemes currently suffer from an incorrect treatment of the exchange spin-orbit interaction and a deficient description of the spin-other-orbit term. In this paper a protocol is proposed, making the predictions of the exchange part to the g-tensor shift more plausible. Focus is also put on the influence of the spin-other-orbit interaction which becomes of higher importance for high-spin systems. In a revisited derivation of the various terms arising from the two-electron spin-orbit and spin-other-orbit interaction (SOO), new insight has been obtained revealing amongst other issues new terms for the SOO contribution. The periodic CP2K code has been adapted in view of this new development. One of the objectives of this study is indeed a serious enhancement of the performance of periodic codes in predicting g-tensors in transition metal containing systems at the same level of accuracy as the most advanced but time consuming spin-orbit mean-field approach. The methods are first applied on rhodium carbide but afterwards extended to a broad test set of molecules containing transition metals from the fourth, fifth and sixth row of the periodic table. The set contains doublets as well as high-spin molecules.

Stress studies in EFG

NASA Technical Reports Server (NTRS)

1984-01-01

Electrical characterization of defects induced in FZ and CZ silicon stress in four-point bending above 1200 C was started. Techniques to study electrical activity that will permit correlation of defect activity with diffusion length and with room and low temperature EBIC are being developed. Preliminary characterization of defects in ribbon grown at very low speeds of less than 1 cm/min shows that the dislocation density is very low over significant regions of cross section, while regions of high dislocation density (approx. 5 x 10(6)/cm(2)) occur in bands in a number of places. Addition measurements of stress distributions in EFG material were obtained at the University of Illinois using shadow-Moire interferometry.

Radiation Tolerant Interfaces: Influence of Local Stoichiometry at the Misfit Dislocation on Radiation Damage Resistance of Metal/Oxide Interfaces

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

Shutthanandan, Vaithiyalingam; Choudhury, Samrat; Manandhar, Sandeep

To understand how variations in interface properties such as misfit-dislocation density and local chemistry affect radiation-induced defect absorption and recombination, we have explored a model system of CrxV1-x alloy epitaxial films deposited on MgO single crystals. By controlling film composition, the lattice mismatch with MgO was adjusted so that the misfit-dislocation density varies at the interface. These interfaces were exposed to irradiation and in situ results show that the film with a semi-coherent interface (Cr) withstands irradiation while V film, which has similar semi-coherent interface like Cr, showed the largest damage. Theoretical calculations indicate that, unlike at metal/metal interfaces, themore » misfit dislocation density does not dominate radiation damage tolerance at metal/oxide interfaces. Rather, the stoichiometry, and the precise location of the misfit-dislocation density relative to the interface, drives defect behavior. Together, these results demonstrate the sensitivity of defect recombination to interfacial chemistry and provide new avenues for engineering radiation-tolerant nanomaterials.« less

Advances in low-defect multilayers for EUVL mask blanks

NASA Astrophysics Data System (ADS)

Folta, James A.; Davidson, J. Courtney; Larson, Cindy C.; Walton, Christopher C.; Kearney, Patrick A.

2002-07-01

Low-defect multilayer coatings are required to fabricate mask blanks for Extreme Ultraviolet Lithography (EUVL). The mask blanks consist of high reflectance EUV multilayers on low thermal expansion substrates. A defect density of 0.0025 printable defects/cm2 for both the mask substrate and the multilayer is required to provide a mask blank yield of 60 percent. Current low defect multilayer coating technology allows repeated coating-added defect levels of 0.05/cm2 for defects greater than 90 nm polystyrene latex sphere (PSL) equivalent size for lots of 20 substrates. Extended clean operation of the coating system at levels below 0.08/cm2 for 3 months of operation has also been achieved. Two substrates with zero added defects in the quality area have been fabricated, providing an existence proof that ultra low defect coatings are possible. Increasing the ion source-to-target distance from 410 to 560 mm to reduce undesired coating of the ion source caused the defect density to increase to 0.2/cm2. Deposition and etching diagnostic witness substrates and deposition pinhole cameras showed a much higher level of ion beam spillover (ions missing the sputter target) than expected. Future work will quantify beam spillover, and test designs to reduce spillover, if it is confirmed to be the cause of the increased defect level. The LDD system will also be upgraded to allow clean coating of standard format mask substrates. The upgrade will confirm that the low defect process developed on Si wafers is compatible with the standard mask format 152 mm square substrates, and will provide a clean supply of EUVL mask blanks needed to support development of EUVL mask patterning processes and clean mask handling technologies.

N-Doped Graphene with Low Intrinsic Defect Densities via a Solid Source Doping Technique.

PubMed

Liu, Bo; Yang, Chia-Ming; Liu, Zhiwei; Lai, Chao-Sung

2017-09-30

N-doped graphene with low intrinsic defect densities was obtained by combining a solid source doping technique and chemical vapor deposition (CVD). The solid source for N-doping was embedded into the copper substrate by NH₃ plasma immersion. During the treatment, NH₃ plasma radicals not only flattened the Cu substrate such that the root-mean-square roughness value gradually decreased from 51.9 nm to 15.5 nm but also enhanced the nitrogen content in the Cu substrate. The smooth surface of copper enables good control of graphene growth and the decoupling of height fluctuations and ripple effects, which compensate for the Coulomb scattering by nitrogen incorporation. On the other hand, the nitrogen atoms on the pre-treated Cu surface enable nitrogen incorporation with low defect densities, causing less damage to the graphene structure during the process. Most incorporated nitrogen atoms are found in the pyrrolic configuration, with the nitrogen fraction ranging from 1.64% to 3.05%, while the samples exhibit low defect densities, as revealed by Raman spectroscopy. In the top-gated graphene transistor measurement, N-doped graphene exhibits n-type behavior, and the obtained carrier mobilities are greater than 1100 cm²·V -1 ·s -1 . In this study, an efficient and minimally damaging n-doping approach was proposed for graphene nanoelectronic applications.

Effect of lattice defects on the electronic structures and floatability of pyrites

NASA Astrophysics Data System (ADS)

Xian, Yong-jun; Wen, Shu-ming; Chen, Xiu-ming; Deng, Jiu-shuai; Liu, Jian

2012-12-01

The electronic structures of three types of lattice defects in pyrites (i.e., As-substituted, Co-substituted, and intercrystalline Au pyrites) were calculated using the density functional theory (DFT). In addition, their band structures, density of states, and difference charge density were studied. The effect of the three types of lattice defects on the pyrite floatability was explored. The calculated results showed that the band-gaps of pyrites with Co-substitution and intercrystalline Au decreased significantly, which favors the oxidation of xanthate to dixanthogen and the adsorption of dixanthogen during pyrite flotation. The stability of the pyrites increased in the following order: As-substituted < perfect < Co-substituted < intercrystalline Au. Therefore, As-substituted pyrite is easier to be depressed by intensive oxidization compared to perfect pyrite in a strongly alkaline medium. However, Co-substituted and intercrystalline Au pyrites are more difficult to be depressed compared to perfect pyrite. The analysis of the Mulliken bond population and the electron density difference indicates that the covalence characteristic of the S-Fe bond is larger compared to the S-S bond in perfect pyrite. In addition, the presence of the three types of lattice defects in the pyrite bulk results in an increase in the covalence level of the S-Fe bond and a decrease in the covalence level of the S-S bond, which affect the natural floatability of the pyrites.

Highly Efficient Defect Emission from ZnO:Zn and ZnO:S Powders

NASA Astrophysics Data System (ADS)

Everitt, Henry

2013-03-01

Bulk Zinc Oxide (ZnO) is a wide band gap semiconductor with an ultraviolet direct band gap energy of 3.4 eV and a broad, defect-related visible wavelength emission band centered near 2 eV. We have shown that the external quantum efficiency can exceed 50% for this nearly white emission band that closely matches the human dark-adapted visual response. To explore the potential of ZnO as a rare earth-free white light phosphor, we investigated the mechanism of efficient defect emission in three types of ZnO powders: unannealed, annealed, and sulfur-doped. Annealing and sulfur-doping of ZnO greatly increase the strength of defect emission while suppressing the UV band edge emission. Continuous wave and ultrafast one- and two-photon excitation spectroscopy are used to examine the defect emission mechanism. Low temperature photoluminescence (PL) and PL excitation (PLE) spectra were measured for all three compounds, and it was found that bound excitons mediate the defect emission. Temperature-dependent PLE spectra for the defect and band edge emission were measured to estimate trapping and activation energies of the bound excitons and clarify the role they play in the defect emission. Time-resolved techniques were used to ascertain the role of exciton diffusion, the effects of reabsorption, and the spatial distributions of radiative and non-radiative traps. In unannealed ZnO we find that defect emission is suppressed and UV band edge emission is inefficient (< 2%) because of reabsorption and non-radiative recombination due to a high density of non-radiative bulk traps. By annealing ZnO, bulk trap densities are reduced, and a high density of defects responsible for the broad visible emission are created near the surface. Interestingly, nearly identical PLE spectra are found for both the band edge and the defect emission, one of many indications that the defect emission is deeply connected to bound excitons. Quantum efficiency, also measured as a function of excitation wavelength, closely mirrors the PLE spectra for both emission bands. Sulfur-doped ZnO exhibits additional PLE and X-ray features indicative of a ZnS-rich surface shell that correlates with even more efficient defect emission. The results presented here offer hope that engineering defects in ZnO materials may significantly improve the quantum efficiency for white light phosphor applications. This work was supported by the Army's in-house laboratory innovative research program.

Electron-pinned defect-dipoles for high-performance colossal permittivity materials

NASA Astrophysics Data System (ADS)

Hu, Wanbiao; Liu, Yun; Withers, Ray L.; Frankcombe, Terry J.; Norén, Lasse; Snashall, Amanda; Kitchin, Melanie; Smith, Paul; Gong, Bill; Chen, Hua; Schiemer, Jason; Brink, Frank; Wong-Leung, Jennifer

2013-09-01

The immense potential of colossal permittivity (CP) materials for use in modern microelectronics as well as for high-energy-density storage applications has propelled much recent research and development. Despite the discovery of several new classes of CP materials, the development of such materials with the required high performance is still a highly challenging task. Here, we propose a new electron-pinned, defect-dipole route to ideal CP behaviour, where hopping electrons are localized by designated lattice defect states to generate giant defect-dipoles and result in high-performance CP materials. We present a concrete example, (Nb+In) co-doped TiO2 rutile, that exhibits a largely temperature- and frequency-independent colossal permittivity (> 104) as well as a low dielectric loss (mostly < 0.05) over a very broad temperature range from 80 to 450 K. A systematic defect analysis coupled with density functional theory modelling suggests that ‘triangular’ In23+VO••Ti3+ and ‘diamond’ shaped Nb25+Ti3+ATi (A  =  Ti3+/In3+/Ti4+) defect complexes are strongly correlated, giving rise to large defect-dipole clusters containing highly localized electrons that are together responsible for the excellent CP properties observed in co-doped TiO2. This combined experimental and theoretical work opens up a promising feasible route to the systematic development of new high-performance CP materials via defect engineering.

Electron-pinned defect-dipoles for high-performance colossal permittivity materials.

PubMed

Hu, Wanbiao; Liu, Yun; Withers, Ray L; Frankcombe, Terry J; Norén, Lasse; Snashall, Amanda; Kitchin, Melanie; Smith, Paul; Gong, Bill; Chen, Hua; Schiemer, Jason; Brink, Frank; Wong-Leung, Jennifer

2013-09-01

The immense potential of colossal permittivity (CP) materials for use in modern microelectronics as well as for high-energy-density storage applications has propelled much recent research and development. Despite the discovery of several new classes of CP materials, the development of such materials with the required high performance is still a highly challenging task. Here, we propose a new electron-pinned, defect-dipole route to ideal CP behaviour, where hopping electrons are localized by designated lattice defect states to generate giant defect-dipoles and result in high-performance CP materials. We present a concrete example, (Nb+In) co-doped TiO₂ rutile, that exhibits a largely temperature- and frequency-independent colossal permittivity (> 10(4)) as well as a low dielectric loss (mostly < 0.05) over a very broad temperature range from 80 to 450 K. A systematic defect analysis coupled with density functional theory modelling suggests that 'triangular' In₂(3+)Vo(••)Ti(3+) and 'diamond' shaped Nb₂(5+)Ti(3+)A(Ti) (A = Ti(3+)/In(3+)/Ti(4+)) defect complexes are strongly correlated, giving rise to large defect-dipole clusters containing highly localized electrons that are together responsible for the excellent CP properties observed in co-doped TiO₂. This combined experimental and theoretical work opens up a promising feasible route to the systematic development of new high-performance CP materials via defect engineering.

Electronic structure and relative stability of the coherent and semi-coherent HfO2/III-V interfaces

NASA Astrophysics Data System (ADS)

Lahti, A.; Levämäki, H.; Mäkelä, J.; Tuominen, M.; Yasir, M.; Dahl, J.; Kuzmin, M.; Laukkanen, P.; Kokko, K.; Punkkinen, M. P. J.

2018-01-01

III-V semiconductors are prominent alternatives to silicon in metal oxide semiconductor devices. Hafnium dioxide (HfO2) is a promising oxide with a high dielectric constant to replace silicon dioxide (SiO2). The potentiality of the oxide/III-V semiconductor interfaces is diminished due to high density of defects leading to the Fermi level pinning. The character of the harmful defects has been intensively debated. It is very important to understand thermodynamics and atomic structures of the interfaces to interpret experiments and design methods to reduce the defect density. Various realistic gap defect state free models for the HfO2/III-V(100) interfaces are presented. Relative energies of several coherent and semi-coherent oxide/III-V semiconductor interfaces are determined for the first time. The coherent and semi-coherent interfaces represent the main interface types, based on the Ga-O bridges and As (P) dimers, respectively.

Coarse-grained molecular dynamics modeling of the kinetics of lamellar block copolymer defect annealing

NASA Astrophysics Data System (ADS)

Peters, Andrew J.; Lawson, Richard A.; Nation, Benjamin D.; Ludovice, Peter J.; Henderson, Clifford L.

2016-01-01

State-of-the-art block copolymer (BCP)-directed self-assembly (DSA) methods still yield defect densities orders of magnitude higher than is necessary in semiconductor fabrication despite free-energy calculations that suggest equilibrium defect densities are much lower than is necessary for economic fabrication. This disparity suggests that the main problem may lie in the kinetics of defect removal. This work uses a coarse-grained model to study the rates, pathways, and dependencies of healing a common defect to give insight into the fundamental processes that control defect healing and give guidance on optimal process conditions for BCP-DSA. It is found that bulk simulations yield an exponential drop in defect heal rate above χN˜30. Thin films show no change in rate associated with the energy barrier below χN˜50, significantly higher than the χN values found previously for self-consistent field theory studies that neglect fluctuations. Above χN˜50, the simulations show an increase in energy barrier scaling with 1/2 to 1/3 of the bulk systems. This is because thin films always begin healing at the free interface or the BCP-underlayer interface, where the increased A-B contact area associated with the transition state is minimized, while the infinitely thick films cannot begin healing at an interface.

Influence of relaxation processes on the evaluation of the metastable defect density in Cu(In,Ga)Se{sub 2}

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

Maciaszek, M.; Zabierowski, P.

2016-06-07

In this contribution, we investigated by means of numerical simulations the influence of relaxation processes related to metastable defects on electrical characteristics of Cu(In,Ga)Se{sub 2}. In particular, we analyzed the relaxation of a metastable state induced by illumination at a fixed temperature as well as the dependence of the hole concentration on the temperature during cooling. The knowledge of these two relaxation processes is crucial in the evaluation of the hole concentration in the relaxed state and after light soaking. We have shown that the distribution of the metastable defects can be considered frozen below 200 K. The hole capture crossmore » section was estimated as ∼3 × 10{sup −15} cm{sup 2}. It was shown that the usually used cooling rates may lead to relevant changes of the hole concentration. We calculated the lower limit of the hole concentration after cooling, and we presented how it depends on densities of shallow acceptors and metastable defects. Moreover, we proposed a method which allows for the evaluation of shallow acceptor and metastable defect densities from two capacitance-voltage profiles measured in the relaxed and light soaking states. Finally, we indicated experimental conditions in which the influence of relaxation processes on the accuracy of this method is the smallest.« less

Revisiting ignited-quenched transition and the non-Newtonian rheology of a sheared dilute gas-solid suspension

NASA Astrophysics Data System (ADS)

Saha, Saikat; Alam, Meheboob

2017-12-01

The hydrodynamics and rheology of a sheared dilute gas-solid suspension, consisting of inelastic hard-spheres suspended in a gas, are analysed using anisotropic Maxwellian as the single particle distribution function. The closed-form solutions for granular temperature and three invariants of the second-moment tensor are obtained as functions of the Stokes number ($St$), the mean density ($\

Superfluid density and Berezinskii-Kosterlitz-Thouless transition of a spin-orbit-coupled Fulde-Ferrell superfluid

DOE PAGES

Cao, Ye; Liu, Xia -Ji; He, Lianyi; ...

2015-02-09

We theoretically investigate the superfluid density and Berezinskii-Kosterlitz-Thouless (BKT) transition of a two-dimensional Rashba spin-orbit-coupled atomic Fermi gas with both in-plane and out-of-plane Zeeman fields. It was recently predicted that, by tuning the two Zeeman fields, the system may exhibit different exotic Fulde-Ferrell (FF) superfluid phases, including the gapped FF, gapless FF, gapless topological FF, and gapped topological FF states. Due to the FF paring, we show that the superfluid density (tensor) of the system becomes anisotropic. When an in-plane Zeeman field is applied along the x direction, the tensor component along the y direction n s,yy is generally largermore » than n s,xx in most parameter space. At zero temperature, there is always a discontinuity jump in n s,xx as the system evolves from a gapped FF into a gapless FF state. With increasing temperature, such a jump is gradually washed out. The critical BKT temperature has been calculated as functions of the spin-orbit-coupling strength, interatomic interaction strength, and in-plane and out-of-plane Zeeman fields. We predict that the novel FF superfluid phases have a significant critical BKT temperature, typically at the order of 0.1T F, where T F is the Fermi degenerate temperature. Furthermore, their observation is within the reach of current experimental techniques in cold-atom laboratories.« less

Lattice model calculation of the strain energy density and other properties of crystalline LiCoO{sub 2}

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

Hart, F.X.; Bates, J.B.

1998-06-01

The strain energy densities for various crystalline planes of LiCoO{sub 2} were calculated from the stiffness tensors obtained from lattice model calculations using the program GULP. In addition to Coulomb and Buckingham potentials, it was necessary to include shell models for the oxygen and cobalt ions in order to obtain acceptable agreement between the observed and calculated structural parameters and high frequency dielectric constant. The strain energy densities u due to differential thermal expansion were calculated using the theoretical stiffness tensors and estimated values for the thermal expansion coefficients of LiCoO{sub 2}. For a temperature change of 675thinsp{degree}C, these rangedmore » from 0.5 to 1.3{times}10{sup 8}thinsperg/cm{sup 3} or 5 to 13thinspJ/m{sup 2} for 1-{mu}m-thick films on alumina substrates. In particular, the energies for the (003), (101), and (104) planes were ordered as u(003){gt}u(104){gt}u(101). This suggests that the strong (101) preferred orientation of LiCoO{sub 2} films ({ge}1thinsp{mu}m thick) is due to the tendency to minimize volume strain energy that arises from differential thermal expansion between the film and the substrate. Additional properties obtained from the GULP calculations include the free energy, heat capacity, and the k=0 vibrational modes. thinsp« less

Analysis of defect structure in silicon. Effect of grain boundary density on carrier mobility in UCP material

NASA Technical Reports Server (NTRS)

Dunn, J.; Stringfellow, G. B.; Natesh, R.

1982-01-01

The relationships between hole mobility and grain boundary density were studied. Mobility was measured using the van der Pauw technique, and grain boundary density was measured using a quantitative microscopy technique. Mobility was found to decrease with increasing grain boundary density.

Many-Body Theory of Proton-Generated Point Defects for Losses of Electron Energy and Photons in Quantum Wells

NASA Astrophysics Data System (ADS)

Huang, Danhong; Iurov, Andrii; Gao, Fei; Gumbs, Godfrey; Cardimona, D. A.

2018-02-01

The effects of point defects on the loss of either energies of ballistic electron beams or incident photons are studied by using a many-body theory in a multi-quantum-well system. This theory includes the defect-induced vertex correction to a bare polarization function of electrons within the ladder approximation, and the intralayer and interlayer screening of defect-electron interactions is also taken into account in the random-phase approximation. The numerical results of defect effects on both energy-loss and optical-absorption spectra are presented and analyzed for various defect densities, numbers of quantum wells, and wave vectors. The diffusion-reaction equation is employed for calculating distributions of point defects in a layered structure. For completeness, the production rate for Frenkel-pair defects and their initial concentration are obtained based on atomic-level molecular-dynamics simulations. By combining the defect-effect, diffusion-reaction, and molecular-dynamics models with an available space-weather-forecast model, it will be possible in the future to enable specific designing for electronic and optoelectronic quantum devices that will be operated in space with radiation-hardening protection and, therefore, effectively extend the lifetime of these satellite onboard electronic and optoelectronic devices. Specifically, this theory can lead to a better characterization of quantum-well photodetectors not only for high quantum efficiency and low dark current density but also for radiation tolerance or mitigating the effects of the radiation.

Optimized filtration for reduced defectivity and improved dispense recipe in 193-nm BARC lithography

NASA Astrophysics Data System (ADS)

Do, Phong; Pender, Joe; Lehmann, Thomas; Mc Ardle, Leo P.; Gotlinsky, Barry; Mesawich, Michael

2004-05-01

The implementation of 193 nm lithography into production has been complicated by high defectivity issues. Many companies have been struggling with high defect densities, forcing process and lithography engineers to focus their efforts on chemical filtration instead of process development. After-etch defects have complicated the effort to reduce this problem. In particular it has been determined that chemical filtration at the 90 nm node and below is a crucial item which current industry standard pump recipes and material choices are not able to address. LSI Logic and Pall Corporation have been working together exploring alternative materials and resist pump process parameters to address these issues. These changes will free up process development time by reducing these high defect density issues. This paper provides a fundamental understanding of how 20nm filtration combined with optimized resist pump set-up and dispense can significantly reduce defects in 193nm lithography. The purpose of this study is to examine the effectiveness of 20 nanometer rated filters to reduce various defects observed in bottom anti reflective coating materials. Multiple filter types were installed on a Tokyo Electron Limited Clean Track ACT8 tool utilizing two-stage resist pumps. Lithographic performance of the filtered resist and defect analysis of patterned and non-patterned wafers were performed. Optimized pump start-up and dispense recipes also were evaluated to determine their effect on defect improvements. The track system used in this experiment was a standard production tool and was not modified from its original specifications.

Response of Chondrocytes to Local Mechanical Injury in an Ex Vivo Model

PubMed Central

Lyman, Jeffrey R.; Chappell, Jonathan D.; Kelley, Scott S.; Lee, Greta M.

2012-01-01

Background: Our goal was to set up an ex vivo culture system to assess whether cartilage wounding (partial-thickness defects) can induce morphological changes in neighboring chondrocytes and whether these cells can translocate to the surface of the defect. Methods: Two-millimeter partial-depth defects were created in human osteochondral explants followed by culture for up to 4 weeks. Frozen sections of defects and defect-free regions were labeled using immunofluorescence for a plasma membrane protein, CD44, and actin with TRITC-phalloidin. Viable nuclei were detected with Hoechst 33342. Differential interference contrast (DIC), confocal, and transmission electron microscopy (TEM) were used to examine process extension. Results: Significant changes in cell morphology occurred in response to wounding in the superficial and deep cartilage zones. These included cell flattening, polarization of the actin cytoskeleton, extension of pseudopods projecting towards the edge of the defect, and interactions of these filopodia with collagen fibers. Cell density decreased progressively in the 300-µm zone adjacent to the defect to an average of approximately 25% to 35% after 3 weeks. Concomitant increases in cell density in the defect margin were observed. By contrast, minimal changes were seen in the middle cartilage zone. Conclusions: These novel observations strongly suggest active cartilage cell responses and movements in response to wounding. It is proposed that cartilage cells use contact guidance on fibrillated collagen to move into and populate defect areas in the superficial and deep zones. PMID:26069619

3D characterization of EMT cell density in developing cardiac cushions using optical coherence tomography (Conference Presentation)

NASA Astrophysics Data System (ADS)

Yu, Siyao; Gu, Shi; Zhao, Xiaowei; Liu, Yehe; Jenkins, Michael W.; Watanabe, Michiko; Rollins, Andrew M.

2017-02-01

Congenital heart defects (CHDs) are the most common birth defect, affecting between 4 and 75 per 1,000 live births depending on the inclusion criteria. Many of these defects can be traced to defects of cardiac cushions, critical structures during development that serve as precursors to many structures in the mature heart, including the atrial and ventricular septa, and all four sets of cardiac valves. Epithelial-mesenchymal transition (EMT) is the process through which cardiac cushions become populated with cells. Altered cushion size or altered cushion cell density has been linked to many forms of CHDs, however, quantitation of cell density in the complex 3D cushion structure poses a significant challenge to conventional histology. Optical coherence tomography (OCT) is a technique capable of 3D imaging of the developing heart, but typically lacks the resolution to differentiate individual cells. Our goal is to develop an algorithm to quantitatively characterize the density of cells in the developing cushion using 3D OCT imaging. First, in a heart volume, the atrioventricular (AV) cushions were manually segmented. Next, all voxel values in the region of interest were pooled together to generate a histogram. Finally, two populations of voxels were classified using either K-means classification, or a Gaussian mixture model (GMM). The voxel population with higher values represents cells in the cushion. To test the algorithm, we imaged and evaluated avian embryonic hearts at looping stages. As expected, our result suggested that the cell density increases with developmental stages. We validated the technique against scoring by expert readers.

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

Gim, Yongwan; Kim, Wontae, E-mail: yongwan89@sogang.ac.kr, E-mail: wtkim@sogang.ac.kr

In warm inflation scenarios, radiation always exists, so that the radiation energy density is also assumed to be finite when inflation starts. To find out the origin of the non-vanishing initial radiation energy density, we revisit thermodynamic analysis for a warm inflation model and then derive an effective Stefan-Boltzmann law which is commensurate with the temperature-dependent effective potential by taking into account the non-vanishing trace of the total energy-momentum tensors. The effective Stefan-Boltzmann law shows that the zero energy density for radiation at the Grand Unification epoch increases until the inflation starts and it becomes eventually finite at the initialmore » stage of warm inflation. By using the above effective Stefan-Boltzmann law, we also study the cosmological scalar perturbation, and obtain the sufficient radiation energy density in order for GUT baryogenesis at the end of inflation.« less

High-density defects on PdAg nanowire networks as catalytic hot spots for efficient dehydrogenation of formic acid and reduction of nitrate.

PubMed

Liu, Hu; Yu, Yongsheng; Yang, Weiwei; Lei, Wenjuan; Gao, Manyi; Guo, Shaojun

2017-07-13

Controlling the surface defects of nanocrystals is a new way of tuning/boosting their catalytic properties. Herein, we report networked PdAg nanowires (NWs) with high-density defects as catalytic hot spots for efficient catalytic dehydrogenation of formic acid (FA) and catalytic reduction of nitrates. The networked PdAg NWs exhibit composition-dependent catalytic activity for the dehydrogenation reaction of FA without any additive, with Pd 5 Ag 5 NWs exhibiting the highest activity. They also show good durability, reflected by the retention of their initial activity during the dehydrogenation reaction of FA even after five cycles. Their initial TOF is 419 h -1 at 60 °C in water solution, much higher than those of the most Pd-based catalysts with a support. Moreover, they can efficiently reduce nitrates to alleviate nitrate pollution in water (conversion yield >99%). This strategy opens up a new green synthetic technique to design support-free heterogeneous catalysts with high-density defects as catalytic hot spots for efficient dehydrogenation catalysis of FA to meet the requirement of fuel cell applications and catalytic reduction of nitrates in water polluted with nitrates.

Doping and defect-induced germanene: A superior media for sensing H2S, SO2, and CO2 gas molecules

NASA Astrophysics Data System (ADS)

Monshi, M. M.; Aghaei, S. M.; Calizo, I.

2017-11-01

First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, and doped germanene nanosheets. Our calculations have revealed that while a pristine germanene nanosheet adsorbs CO2 weakly, H2S moderately, and SO2 strongly, the introduction of vacancy defects increases the sensitivity significantly which is promising for future gas-sensing applications. Mulliken population analysis imparts that an appreciable amount of charge transfer occurs between gas molecules and a germanene nanosheet which supports our results for adsorption energies of the systems. The enhancement of the interactions between gas molecules and the germanene nanosheet has been further investigated by density of states. Projected density of states provides detailed insight of the gas molecule's contribution in the gas-sensing system. Additionally, the influences of substituted dopant atoms such as B, N, and Al in the germanene nanosheet have also been considered to study the impact on its gas sensing ability. There was no significant improvement found in the doped gas sensing capability of germanene over the vacancy defects, except for CO2 upon adsorption on N-doped germanene.

Defect structure of web silicon ribbon

NASA Technical Reports Server (NTRS)

Cunningham, B.; Strunk, H.; Ast, D.

1980-01-01

The results of a preliminary study of two dendritic web samples are presented. The structure and electrical activity of the defects in the silicon webs were studied. Optical microscopy of chemically etched specimens was used to determine dislocation densities. Samples were mechanically polished, then Secco etched for approximately 5 minutes. High voltage transmission electron microscopy was used to characterize the crystallographic nature of the defects.

Thermodynamic and Kinetic Properties of Intrinsic Defects and Mg Transmutants in 3C-SiC Determined by Density Functional Theory

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

Hu, Shenyang Y.; Setyawan, Wahyu; Van Ginhoven, Renee M.

2014-02-20

Density functional theory (DFT) is used to calculate the thermodynamic and kinetic properties of transmutant Mg in 3C-SiC due to high-energy neutron irradiation associated with the fusion nuclear environment. The formation and binding energies of intrinsic defects, Mg-related defects, and clusters in 3C-SiC are systematically calculated. The minimum energy paths and activation energies during point defect migration and small cluster evolution are studied using a generalized solid-state elastic band (G-SSNEB) method with DFT energy calculations. Stable defect structures and possible defect migration mechanisms are identified. The evolution of binding energies during Mg2Si formation demonstrates that the formation of Mg2Si needsmore » to overcome a critical nucleus size and nucleation barrier. It is also found that a compressive stress field exists around the Mg2Si nucleus. These data are important inputs in meso- and macro-scale modeling and experiments to understand and predict the impact of Mg on phase stability, microstructure evolution, and performance of SiC and SiC-based materials during long-term neutron exposures.« less

Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

NASA Astrophysics Data System (ADS)

Modine, Normand; Wright, Alan; Lee, Stephen

2015-03-01

Carrier recombination due to defects can have a major impact on device performance. The rate of defect-induced recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry worked out the fundamental theory of carrier-capture by multiphonon emission in the 1970s and showed that, above the Debye temperature, carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for the -3/-2 level of the Ga vacancy in wurtzite GaN. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Density Functional Theory Calculations of Activation Energies for Carrier Capture by Defects in Semiconductors

NASA Astrophysics Data System (ADS)

Modine, N. A.; Wright, A. F.; Lee, S. R.

The rate of defect-induced carrier recombination is determined by both defect levels and carrier capture cross-sections. Density functional theory (DFT) has been widely and successfully used to predict defect levels, but only recently has work begun to focus on using DFT to determine carrier capture cross-sections. Lang and Henry developed the theory of carrier-capture by multiphonon emission in the 1970s and showed that carrier-capture cross-sections differ between defects primarily due to differences in their carrier capture activation energies. We present an approach to using DFT to calculate carrier capture activation energies that does not depend on an assumed configuration coordinate and that fully accounts for anharmonic effects, which can substantially modify carrier activation energies. We demonstrate our approach for intrinisic defects in GaAs and GaN and discuss how our results depend on the choice of exchange-correlation functional and the treatment of spin polarization. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000.

Correlation between He-Ne scatter and 2.7-microm pulsed laser damage at coating defects.

PubMed

Porteus, J O; Spiker, C J; Franck, J B

1986-11-01

A reported correlation between defect-initiated pulsed laser damage and local predamage scatter in multilayer infrared mirror coatings has been analyzed in detail. Examination of a much larger data base confirms the previous result on dielectric-enhanced reflectors with polished substrates over a wide range of energy densities above the damage onset. Scatter signals from individual undamaged defects were detected using a He-Ne scatter probe with a focal spot that nearly coincides with the 150-microm-diam (D1/e(2)) focal spot of the damage-probe beam. Subsequent damage frequency measurements (1-on-1) were made near normal or at 45 degrees incidence with 100-ns pulses at 2.7-microm wavelength. The correlation is characterized by an increase in damage frequency with increasing predamage scatter signal and by equivalence of the defect densities indicated by the two probes. Characteristics of the correlation are compared with a simple model based on focal spot intensity profiles. Conditions that limit correlation are discussed, including variable scatter from defects and background scatter from diamond-turned substrates. Results have implication for nondestructive defect detection and coating quality control.

EASApprox® skin-stretching system: A secure and effective method to achieve wound closure.

PubMed

Song, Mingzhi; Zhang, Zhen; Liu, Tao; Liu, Song; Li, Gang; Liu, Zhaochang; Huang, Jingyang; Chen, Song; Li, Linan; Guo, Li; Qiu, Yang; Wan, Jiajia; Liu, Yuejian; Wu, Tao; Wang, Xiaoyong; Lu, Ming; Wang, Shouyu

2017-07-01

Large skin defects are commonly observed in the clinic and have attracted much attention recently. Therefore, finding an effective solution for large skin defects is a global problem. The objective of the present study was to assess the effectiveness of the EASApprox ® skin-stretching system for closing large skin defects. Skin defects (5×5 cm) were created on the forearms of 9 Bama miniature pigs, which were randomly divided into the following three groups: Direct suture, the new EASApprox ® skin-stretching device and Kirschner wires. Microcirculation was assessed before surgery and after wound closure. Following the different treatments, the defects were sutured, and wound healing was assessed based on a clinical score. Furthermore, microscopic and ultramicroscopic structures were evaluated, including collagen, elastic fibers and the microvessel density. Significant differences in the clinical score and microvessel density were observed among the groups. Additionally, the mean length obtained for elastic fibers was larger than that obtained for the other two groups. Finally, the new EASApprox ® skin-stretching device resulted in successful wound management and with only minor side effects on skin histology and microcirculation. Therefore, this method has the potential to be used for healing large skin defects.

Defect assistant band alignment transition from staggered to broken gap in mixed As/Sb tunnel field effect transistor heterostructure

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

Zhu, Y.; Jain, N.; Vijayaraghavan, S.

2012-11-01

The compositional dependence of effective tunneling barrier height (E{sub beff}) and defect assisted band alignment transition from staggered gap to broken gap in GaAsSb/InGaAs n-channel tunnel field effect transistor (TFET) structures were demonstrated by x-ray photoelectron spectroscopy (XPS). High-resolution x-ray diffraction measurements revealed that the active layers are internally lattice matched. The evolution of defect properties was evaluated using cross-sectional transmission electron microscopy. The defect density at the source/channel heterointerface was controlled by changing the interface properties during growth. By increasing indium (In) and antimony (Sb) alloy compositions from 65% to 70% in In{sub x}Ga{sub 1-x}As and 60% to 65%more » in GaAs{sub 1-y}Sb{sub y} layers, the E{sub beff} was reduced from 0.30 eV to 0.21 eV, respectively, with the low defect density at the source/channel heterointerface. The transfer characteristics of the fabricated TFET device with an E{sub beff} of 0.21 eV show 2 Multiplication-Sign improvement in ON-state current compared to the device with E{sub beff} of 0.30 eV. On contrary, the value of E{sub beff} was decreased from 0.21 eV to -0.03 eV due to the presence of high defect density at the GaAs{sub 0.35}Sb{sub 0.65}/In{sub 0.7}Ga{sub 0.3}As heterointerface. As a result, the band alignment was converted from staggered gap to broken gap, which leads to 4 orders of magnitude increase in OFF-state leakage current. Therefore, a high quality source/channel interface with a properly selected E{sub beff} and well maintained low defect density is necessary to obtain both high ON-state current and low OFF-state leakage in a mixed As/Sb TFET structure for high-performance and lower-power logic applications.« less

Electronic structure of oxygen-vacancy defects in amorphous In-Ga-Zn-O semiconductors

NASA Astrophysics Data System (ADS)

Noh, Hyeon-Kyun; Chang, K. J.; Ryu, Byungki; Lee, Woo-Jin

2011-09-01

We perform first-principles density functional calculations to investigate the atomic and electronic properties of various O-vacancy (VO) defects in amorphous indium gallium zinc oxides (a-IGZO). The formation energies of VO have a tendency to increase with increasing number of neighboring Ga atoms, whereas they are generally low in the environment surrounded with In atoms. Thus, adding Ga atoms suppresses the formation of O-deficiency defects, which are considered as the origin of device instability in a-IGZO-based thin film transistors. The conduction band edge state is characterized by the In s orbital and insensitive to disorder, in good agreement with the experimental finding that increasing the In content enhances the carrier density and mobility. In a-IGZO, while most VO defects are deep donors, some of the defects act as shallow donors due to local environments different from those in crystalline oxides. As ionized O vacancies can capture electrons, it is suggested that these defects are responsible for positive shifts of the threshold voltage observed under positive gate bias stress. Under light illumination stress, VO defects can be ionized, becoming VO2+ defects due to the negative-U behavior. When electrons are captured by applying a negative bias voltage, ionized VO2+ defects return to the original neutral charge state. Through molecular dynamics simulations, we find that the initial neutral state is restored by annealing, in good agreement with experiments, although the annealing temperature depends on the local environment. Our calculations show that VO defects play an important role in the instability of a-IGZO-based devices.

Photoluminescence Dynamics of Aryl sp 3 Defect States in Single-Walled Carbon Nanotubes

DOE PAGES

Hartmann, Nicolai F.; Velizhanin, Kirill A.; Haroz, Erik H.; ...

2016-08-16

Photoluminescent defect states introduced by sp 3 functionalization of semiconducting carbon nanotubes are rapidly emerging as important routes for boosting emission quantum yields and introducing new functionality. Knowledge of the relaxation dynamics of these states is required for understanding how functionalizing agents (molecular dopants) may be designed to access specific behaviors. We measure photoluminescence (PL) decay dynamics of sp 3 defect states introduced by aryl functionalization of the carbon nanotube surface. Results are given for five different nanotube chiralities, each doped with a range of aryl functionality. We find the PL decays of these sp 3 defect states are biexponential,more » with both components relaxing on timescales of ~ 100 ps. Exciton trapping at defects is found to increases PL lifetimes by a factor of 5-10, in comparison to those for the free exciton. A significant chirality dependence is observed in the decay times, ranging from 77 ps for (7,5) nanotubes to > 600 ps for (5,4) structures. The strong correlation of time constants with emission energy indicates relaxation occurs via multiphonon decay processes, with close agreement to theoretical expectations. Variation of the aryl dopant further modulates decay times by 10-15%. The aryl defects also affect PL lifetimes of the free E 11 exciton. Shortening of the E 11 bright state lifetime as defect density increases provides further confirmation that defects act as exciton traps. A similar shortening of the E11 dark exciton lifetime is found as defect density increases, providing strong experimental evidence that dark excitons are also trapped at such defect sites.« less

Photoluminescence Dynamics of Aryl sp 3 Defect States in Single-Walled Carbon Nanotubes

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

Hartmann, Nicolai F.; Velizhanin, Kirill A.; Haroz, Erik H.

Photoluminescent defect states introduced by sp 3 functionalization of semiconducting carbon nanotubes are rapidly emerging as important routes for boosting emission quantum yields and introducing new functionality. Knowledge of the relaxation dynamics of these states is required for understanding how functionalizing agents (molecular dopants) may be designed to access specific behaviors. We measure photoluminescence (PL) decay dynamics of sp 3 defect states introduced by aryl functionalization of the carbon nanotube surface. Results are given for five different nanotube chiralities, each doped with a range of aryl functionality. We find the PL decays of these sp 3 defect states are biexponential,more » with both components relaxing on timescales of ~ 100 ps. Exciton trapping at defects is found to increases PL lifetimes by a factor of 5-10, in comparison to those for the free exciton. A significant chirality dependence is observed in the decay times, ranging from 77 ps for (7,5) nanotubes to > 600 ps for (5,4) structures. The strong correlation of time constants with emission energy indicates relaxation occurs via multiphonon decay processes, with close agreement to theoretical expectations. Variation of the aryl dopant further modulates decay times by 10-15%. The aryl defects also affect PL lifetimes of the free E 11 exciton. Shortening of the E 11 bright state lifetime as defect density increases provides further confirmation that defects act as exciton traps. A similar shortening of the E11 dark exciton lifetime is found as defect density increases, providing strong experimental evidence that dark excitons are also trapped at such defect sites.« less

Role of Defects on Regioselectivity of Nano Pristine Graphene.

PubMed

Kudur Jayaprakash, Gururaj; Casillas, Norberto; Astudillo-Sánchez, Pablo D; Flores-Moreno, Roberto

2016-11-17

Here analytical Fukui functions based on density functional theory are applied to investigate the redox reactivity of pristine and defected graphene lattices. A carbon H-terminated graphene structure (with 96 carbon atoms) and a graphene defected surface with Stone-Wales rearrangement and double vacancy defects are used as models. Pristine sp 2 -hybridized, hexagonal arranged carbon atoms exhibit a symmetric reactivity. In contrast, common carbon atoms at reconstructed polygons in Stone-Wales and double vacancy graphene display large reactivity variations. The improved reactivity and the regioselectivity at defected graphene is correlated to structural changes that caused carbon-carbon bond length variations at defected zones.

Research on defects inspection of solder balls based on eddy current pulsed thermography.

PubMed

Zhou, Xiuyun; Zhou, Jinlong; Tian, Guiyun; Wang, Yizhe

2015-10-13

In order to solve tiny defect detection for solder balls in high-density flip-chip, this paper proposed feasibility study on the effect of detectability as well as classification based on eddy current pulsed thermography (ECPT). Specifically, numerical analysis of 3D finite element inductive heat model is generated to investigate disturbance on the temperature field for different kind of defects such as cracks, voids, etc. The temperature variation between defective and non-defective solder balls is monitored for defects identification and classification. Finally, experimental study is carried on the diameter 1mm tiny solder balls by using ECPT and verify the efficacy of the technique.

Influence of ZnO seed layer precursor molar ratio on the density of interface defects in low temperature aqueous chemically synthesized ZnO nanorods/GaN light-emitting diodes

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

Alnoor, Hatim, E-mail: hatim.alnoor@liu.se; Iandolo, Donata; Willander, Magnus

Low temperature aqueous chemical synthesis (LT-ACS) of zinc oxide (ZnO) nanorods (NRs) has been attracting considerable research interest due to its great potential in the development of light-emitting diodes (LEDs). The influence of the molar ratio of the zinc acetate (ZnAc): KOH as a ZnO seed layer precursor on the density of interface defects and hence the presence of non-radiative recombination centers in LT-ACS of ZnO NRs/GaN LEDs has been systematically investigated. The material quality of the as-prepared seed layer as quantitatively deduced by the X-ray photoelectron spectroscopy is found to be influenced by the molar ratio. It is revealedmore » by spatially resolved cathodoluminescence that the seed layer molar ratio plays a significant role in the formation and the density of defects at the n-ZnO NRs/p-GaN heterostructure interface. Consequently, LED devices processed using ZnO NRs synthesized with molar ratio of 1:5 M exhibit stronger yellow emission (∼575 nm) compared to those based on 1:1 and 1:3 M ratios as measured by the electroluminescence. Furthermore, seed layer molar ratio shows a quantitative dependence of the non-radiative defect densities as deduced from light-output current characteristics analysis. These results have implications on the development of high-efficiency ZnO-based LEDs and may also be helpful in understanding the effects of the ZnO seed layer on defect-related non-radiative recombination.« less

IR Materials Producibility

DTIC Science & Technology

1994-02-01

LiNbO 3. Preliminary prediction of the defect densities in X = 0.17 LWIR Hgl.xZnxTe were made and compared to results in HgCdTe. We continued to...Preliminary prediction of the defect densities in z = 0.17 LWIR Hgl-,Zn:Te. * Continued development of a method to calculate the temperature de- pendence of... LWIR HgZnTe 4 3 WIDE-GAP I-VI COMPOUNDS (ZnSe AS PROTOTYPE) 6 4 NONLINEAR OPTICAL MATERIALS (LiNb0 3 AS THE PROTOTYPE) 9 5 WORK PLANNED 9 APPENDIX A

Positron studies of defected metals, metallic surfaces

NASA Astrophysics Data System (ADS)

Bansil, A.

Specific problems proposed under this project included the treatment of electronic structure and momentum density in various disordered and defected systems. Since 1987, when the new high-temperature superconductors were discovered, the project focused extensively on questions concerning the electronic structure and Fermiology of high-(Tc) superconductors, in particular, (1) momentum density and positron experiments, (2) angle-resolved photoemission intensities, and (3) effects of disorder and substitutions in the high-(Tc)'s. The specific progress made in each of these problems is summarized.

Global diffusion of cosmic rays in random magnetic fields

NASA Astrophysics Data System (ADS)

Snodin, A. P.; Shukurov, A.; Sarson, G. R.; Bushby, P. J.; Rodrigues, L. F. S.

2016-04-01

The propagation of charged particles, including cosmic rays, in a partially ordered magnetic field is characterized by a diffusion tensor whose components depend on the particle's Larmor radius RL and the degree of order in the magnetic field. Most studies of the particle diffusion presuppose a scale separation between the mean and random magnetic fields (e.g. there being a pronounced minimum in the magnetic power spectrum at intermediate scales). Scale separation is often a good approximation in laboratory plasmas, but not in most astrophysical environments such as the interstellar medium (ISM). Modern simulations of the ISM have numerical resolution of the order of 1 pc, so the Larmor radius of the cosmic rays that dominate in energy density is at least 106 times smaller than the resolved scales. Large-scale simulations of cosmic ray propagation in the ISM thus rely on oversimplified forms of the diffusion tensor. We take the first steps towards a more realistic description of cosmic ray diffusion for such simulations, obtaining direct estimates of the diffusion tensor from test particle simulations in random magnetic fields (with the Larmor radius scale being fully resolved), for a range of particle energies corresponding to 10-2 ≲ RL/lc ≲ 103, where lc is the magnetic correlation length. We obtain explicit expressions for the cosmic ray diffusion tensor for RL/lc ≪ 1, that might be used in a sub-grid model of cosmic ray diffusion. The diffusion coefficients obtained are closely connected with existing transport theories that include the random walk of magnetic lines.

Direct Solution of the Chemical Master Equation Using Quantized Tensor Trains

PubMed Central

Kazeev, Vladimir; Khammash, Mustafa; Nip, Michael; Schwab, Christoph

2014-01-01

The Chemical Master Equation (CME) is a cornerstone of stochastic analysis and simulation of models of biochemical reaction networks. Yet direct solutions of the CME have remained elusive. Although several approaches overcome the infinite dimensional nature of the CME through projections or other means, a common feature of proposed approaches is their susceptibility to the curse of dimensionality, i.e. the exponential growth in memory and computational requirements in the number of problem dimensions. We present a novel approach that has the potential to “lift” this curse of dimensionality. The approach is based on the use of the recently proposed Quantized Tensor Train (QTT) formatted numerical linear algebra for the low parametric, numerical representation of tensors. The QTT decomposition admits both, algorithms for basic tensor arithmetics with complexity scaling linearly in the dimension (number of species) and sub-linearly in the mode size (maximum copy number), and a numerical tensor rounding procedure which is stable and quasi-optimal. We show how the CME can be represented in QTT format, then use the exponentially-converging -discontinuous Galerkin discretization in time to reduce the CME evolution problem to a set of QTT-structured linear equations to be solved at each time step using an algorithm based on Density Matrix Renormalization Group (DMRG) methods from quantum chemistry. Our method automatically adapts the “basis” of the solution at every time step guaranteeing that it is large enough to capture the dynamics of interest but no larger than necessary, as this would increase the computational complexity. Our approach is demonstrated by applying it to three different examples from systems biology: independent birth-death process, an example of enzymatic futile cycle, and a stochastic switch model. The numerical results on these examples demonstrate that the proposed QTT method achieves dramatic speedups and several orders of magnitude storage savings over direct approaches. PMID:24626049

Ab initio theory of the N2V defect in diamond for quantum memory implementation

NASA Astrophysics Data System (ADS)

Udvarhelyi, Péter; Thiering, Gergő; Londero, Elisa; Gali, Adam

2017-10-01

The N2V defect in diamond is characterized by means of ab initio methods relying on density functional theory calculated parameters of a Hubbard model Hamiltonian. It is shown that this approach appropriately describes the energy levels of correlated excited states induced by this defect. By determining its critical magneto-optical parameters, we propose to realize a long-living quantum memory by N2V defect, i.e., H 3 color center in diamond.

Adsorption of H2, O2, H2O, OH and H on monolayer MoS2

NASA Astrophysics Data System (ADS)

Ferreira, F.; Carvalho, A.; Moura, Í. J. M.; Coutinho, J.; Ribeiro, R. M.

2018-01-01

Hydrogen and hydrogen-containing gases are commonly used as reductants in chemical vapor deposition growth of MoS2. Here, we consider the defects resulting from the presence of hydrogen during growth and the resulting electronically active defects. In particular, we find that the interstitial hydrogen defect is a negative-U center with amphoteric donor and acceptor properties. Additionally, we consider the effects of interaction with water and oxygen. The defects are analysed using density functional theory calculations.

High-speed mapping of grown-in defects and their influence in large-area silicon photovoltaic devices

NASA Astrophysics Data System (ADS)

Sopori, Bhushan; Wei, Chen; Yi, Zhang; Madjdpour, Jamal

2000-03-01

A scanning system for mapping defects, and for measuring their influence on the photovoltaic of Si solar cells, is described. The system uses optical scattering patterns to identify the nature of defects. The local density of the defects is statistically determined from the integrated scattered light. The optical system can also measure the reflectance and the light-induced current which is then used to yield maps of the internal photoresponse of the device.

Characterization of Deep and Shallow Levels in GaN

NASA Astrophysics Data System (ADS)

Wessels, Bruce

1997-03-01

The role of native defects and impurities in compensating n-type GaN was investigated. From the observed dependence of carrier concentration on dopant partial pressure the compensating acceptor in n-type material is attributed to the triply charged gallium vacancy. This is consistent with recent calculations on defect stability using density functional theory. The interaction of hydrogen and point defects in GaN was also investigated using FTIR. The role of these defects in compensation will be discussed.

In situ studies on radiation tolerance of nanotwinned Cu

DOE PAGES

Chen, Y.; Li, J.; Yu, K. Y.; ...

2016-03-31

We investigate the radiation response of nanotwinned Cu by using in situ Kr ion irradiation technique inside a transmission electron microscope. In comparison with coarse grained Cu, nanotwinned Cu exhibits smaller defect size and lower defect density. In situ studies also show that twin boundaries effectively remove a large number of defect clusters. The life time of defect clusters in nanotwinned Cu is very different from that in its coarse grained counterpart. This study provides further evidence on twin-boundary enabled radiation tolerance in nanotwinned metals.

Efficacy of decalcified freeze-dried bone allograft in the regeneration of small osseous defect: A comparative study

PubMed Central

Jaiswal, Yashmi; Kumar, Sanjeev; Mishra, Vijay; Bansal, Puneet; Anand, Kumar Rakshak; Singh, Sukumar

2017-01-01

Aim: To access the efficacy of decalcified freeze-dried bone allograft (DFDBA) in the regeneration of bone following small osseous defect in minor oral surgery. Objectives: To evaluate the ability of DFDBA to enhance the rate of wound healing and assess radiographic bone density, pain, and infection preoperatively and postoperatively. Materials and Methods: Twenty patients with cysts were assessed. Ten patients were filled with DFDBA (Group 1) and ten without bone graft (Group 2), respectively. Radiographic bone density was assessed on preoperative, intraoperative, and postoperative radiographs on 1st day, 3rd month, and at 6th month using Adobe Photoshop CS6 - Grayscale histogram. Results: Bone density in Group 1 was found to be significantly higher than in Group 2 on 3rd and 6th month postoperatively with a P = 0.024 and P = 0.016 which was statistically significant. The percentage increase in bone density between both the group was determined and yielded no difference over a period of time, but the difference in percentage increase was markedly higher in Group 1 compared to Group 2 at all the time intervals. Conclusion: Bone formed as depicted by bone density is significantly higher when DFDBA is used in small bony defects. PMID:29386818

Effect of threading defects on InGaN /GaN multiple quantum well light emitting diodes

NASA Astrophysics Data System (ADS)

Ferdous, M. S.; Wang, X.; Fairchild, M. N.; Hersee, S. D.

2007-12-01

Photoelectrochemical etching was used to measure the threading defect (TD) density in InGaN multiple quantum well light-emitting diodes (LEDs) fabricated from commercial quality epitaxial wafers. The TD density was measured in the LED active region and then correlated with the previously measured characteristics of these LEDs. It was found that the reverse leakage current increased exponentially with TD density. The temperature dependence of this dislocation-related leakage current was consistent with a hopping mechanism at low reverse-bias voltage and Poole-Frenkel emission at higher reverse-bias voltage. The peak intensity and spectral width of the LED electroluminescence were found to be only weakly dependent on TD density for the measured TD range of 1×107-2×108cm-2.

Copper interstitial recombination centers in Cu3N

NASA Astrophysics Data System (ADS)

Yee, Ye Sheng; Inoue, Hisashi; Hultqvist, Adam; Hanifi, David; Salleo, Alberto; Magyari-Köpe, Blanka; Nishi, Yoshio; Bent, Stacey F.; Clemens, Bruce M.

2018-06-01

We present a comprehensive study of the earth-abundant semiconductor Cu3N as a potential solar energy conversion material, using density functional theory and experimental methods. Density functional theory indicates that among the dominant intrinsic point defects, copper vacancies VCu have shallow defect levels while copper interstitials Cui behave as deep potential wells in the conduction band, which mediate Shockley-Read-Hall recombination. The existence of Cui defects has been experimentally verified using photothermal deflection spectroscopy. A Cu3N /ZnS heterojunction diode with good current-voltage rectification behavior has been demonstrated experimentally, but no photocurrent is generated under illumination. The absence of photocurrent can be explained by a large concentration of Cui recombination centers capturing electrons in p -type Cu3N .

Investigation of defect clusters in ion-irradiated Ni and NiCo using diffuse X-ray scattering and electron microscopy

DOE PAGES

Olsen, Raina J.; Jin, Ke; Lu, Chenyang; ...

2015-11-23

The nature of defect clusters in Ni and Nimore » $$_{50}$$Co$$_{50}$$ (NiCo) irradiated at room temperature with 2–16 MeV Ni ions is studied using asymptotic diffuse X-ray scattering and transmission electron microscopy (TEM). Analysis of the scattering data provides separate size distributions for vacancy and interstitial type defect clusters, showing that both types of defect clusters have a smaller size and higher density in NiCo than in Ni. Diffuse scattering results show good quantitative agreement with TEM results for cluster sizes greater than 4 nm diameter, but find that the majority of vacancy clusters are under 2 nm in NiCo, which, if not detected, would lead to the conclusion that defect density was actually lower in the alloy. Interstitial dislocation loops and stacking fault tetrahedra are identified by TEM. Lastly comparison of diffuse scattering lineshapes to those calculated for dislocation loops and SFTs indicates that most of the vacancy clusters are SFTs.« less

Branching points in the low-temperature dipolar hard sphere fluid

NASA Astrophysics Data System (ADS)

Rovigatti, Lorenzo; Kantorovich, Sofia; Ivanov, Alexey O.; Tavares, José Maria; Sciortino, Francesco

2013-10-01

In this contribution, we investigate the low-temperature, low-density behaviour of dipolar hard-sphere (DHS) particles, i.e., hard spheres with dipoles embedded in their centre. We aim at describing the DHS fluid in terms of a network of chains and rings (the fundamental clusters) held together by branching points (defects) of different nature. We first introduce a systematic way of classifying inter-cluster connections according to their topology, and then employ this classification to analyse the geometric and thermodynamic properties of each class of defects, as extracted from state-of-the-art equilibrium Monte Carlo simulations. By computing the average density and energetic cost of each defect class, we find that the relevant contribution to inter-cluster interactions is indeed provided by (rare) three-way junctions and by four-way junctions arising from parallel or anti-parallel locally linear aggregates. All other (numerous) defects are either intra-cluster or associated to low cluster-cluster interaction energies, suggesting that these defects do not play a significant part in the thermodynamic description of the self-assembly processes of dipolar hard spheres.

A computational framework for automation of point defect calculations

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

Goyal, Anuj; Gorai, Prashun; Peng, Haowei

We have developed a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory. Furthermore, the framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. This package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

A computational framework for automation of point defect calculations

DOE PAGES

Goyal, Anuj; Gorai, Prashun; Peng, Haowei; ...

2017-01-13

We have developed a complete and rigorously validated open-source Python framework to automate point defect calculations using density functional theory. Furthermore, the framework provides an effective and efficient method for defect structure generation, and creation of simple yet customizable workflows to analyze defect calculations. This package provides the capability to compute widely-accepted correction schemes to overcome finite-size effects, including (1) potential alignment, (2) image-charge correction, and (3) band filling correction to shallow defects. Using Si, ZnO and In2O3 as test examples, we demonstrate the package capabilities and validate the methodology.

Transition mechanism of Stone-Wales defect in armchair edge (5,5) carbon nanotube

NASA Astrophysics Data System (ADS)

Setiadi, Agung; Suprijadi

2015-04-01

We performed first principles calculations of Stone-Wales (SW) defects in armchair edge (5,5) carbon nanotube (CNT) by the density functional theory (DFT). Stone Wales (SW) defect is one kind of topological defect on the CNT. There are two kind of SW defect on the armchair edge (5,5) CNT, such as longitudinal and circumference SW defect. Barrier energy in the formation of SW defects is a good consideration to become one of parameter in controlling SW defects on the CNT. Our calculation results that a longitudinal SW defect is more stable than circumference SW defect. However, the barrier energy of circumference SW defect is lower than another one. We applied Climbing Image Nudge Elastic Band (CI-NEB) method to find minimum energy path (MEP) and barrier energy for SW defect transitions. We also found that in the case of circumference SW defect, armchair edge (5,5) CNT become semiconductor with the band gap of 0.0544 eV.

Accurate modeling of defects in graphene transport calculations

NASA Astrophysics Data System (ADS)

Linhart, Lukas; Burgdörfer, Joachim; Libisch, Florian

2018-01-01

We present an approach for embedding defect structures modeled by density functional theory into large-scale tight-binding simulations. We extract local tight-binding parameters for the vicinity of the defect site using Wannier functions. In the transition region between the bulk lattice and the defect the tight-binding parameters are continuously adjusted to approach the bulk limit far away from the defect. This embedding approach allows for an accurate high-level treatment of the defect orbitals using as many as ten nearest neighbors while keeping a small number of nearest neighbors in the bulk to render the overall computational cost reasonable. As an example of our approach, we consider an extended graphene lattice decorated with Stone-Wales defects, flower defects, double vacancies, or silicon substitutes. We predict distinct scattering patterns mirroring the defect symmetries and magnitude that should be experimentally accessible.

Decay constants of the charmed tensor mesons at finite temperature

NASA Astrophysics Data System (ADS)

Azizi, K.; Sundu, H.; Türkan, A.; Veliev, E. Veli

2016-01-01

Investigation of the thermal properties of the mesons with higher spin is one of the important problems in the hadron physics. At finite temperature, the Lorentz invariance is broken by the choice of a preferred frame of reference and some new operators appear in the Wilson expansion. Taking into account these additional operators, we calculate the thermal two-point correlation function for D2*(2460 ) and Ds2 *(2573 ) tensor mesons. In order to perform the numerical analysis, we use the fermionic part of the energy density obtained both from lattice QCD and Chiral perturbation theory. We also use the temperature dependent continuum threshold and show that the values of the decay constants decrease considerably near to the critical temperature compared to their values in the vacuum. Our results at zero temperature are in good consistency with predictions of other nonperturbative models.

Sampling-free Bayesian inversion with adaptive hierarchical tensor representations

NASA Astrophysics Data System (ADS)

Eigel, Martin; Marschall, Manuel; Schneider, Reinhold

2018-03-01

A sampling-free approach to Bayesian inversion with an explicit polynomial representation of the parameter densities is developed, based on an affine-parametric representation of a linear forward model. This becomes feasible due to the complete treatment in function spaces, which requires an efficient model reduction technique for numerical computations. The advocated perspective yields the crucial benefit that error bounds can be derived for all occuring approximations, leading to provable convergence subject to the discretization parameters. Moreover, it enables a fully adaptive a posteriori control with automatic problem-dependent adjustments of the employed discretizations. The method is discussed in the context of modern hierarchical tensor representations, which are used for the evaluation of a random PDE (the forward model) and the subsequent high-dimensional quadrature of the log-likelihood, alleviating the ‘curse of dimensionality’. Numerical experiments demonstrate the performance and confirm the theoretical results.

Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds

NASA Astrophysics Data System (ADS)

Seko, Atsuto; Hayashi, Hiroyuki; Kashima, Hisashi; Tanaka, Isao

2018-01-01

Chemically relevant compositions (CRCs) and atomic arrangements of inorganic compounds have been collected as inorganic crystal structure databases. Machine learning is a unique approach to search for currently unknown CRCs from vast candidates. Herein we propose matrix- and tensor-based recommender system approaches to predict currently unknown CRCs from database entries of CRCs. Firstly, the performance of the recommender system approaches to discover currently unknown CRCs is examined. A Tucker decomposition recommender system shows the best discovery rate of CRCs as the majority of the top 100 recommended ternary and quaternary compositions correspond to CRCs. Secondly, systematic density functional theory (DFT) calculations are performed to investigate the phase stability of the recommended compositions. The phase stability of the 27 compositions reveals that 23 currently unknown compounds are newly found to be stable. These results indicate that the recommender system has great potential to accelerate the discovery of new compounds.

Polarized deuterium internal target at AmPS (NIKHEF)

NASA Astrophysics Data System (ADS)

Ferro-Luzzi, M.; Zhou, Z.-L.; van den Brand, J. F. J.; Bulten, H. J.; Alarcon, R.; van Bakel, N.; Botto, T.; Bouwhuis, M.; van Buuren, L.; Comfort, J.; Doets, M.; Dolfini, S.; Ent, R.; Geurts, D.; Heimberg, P.; Higinbotham, D. W.; de Jager, C. W.; Lang, J.; de Lange, D. J.; Norum, B.; Passchier, I.; Poolman, H. R.; Six, E.; Steijger, J.; Szczerba, D.; Unal, O.; de Vries, H.

1998-01-01

We describe the polarized deuterium target internal to the NIKHEF medium-energy electron storage ring. Tensor polarized deuterium was produced in an atomic beam source and injected into a storage cell target. A Breit-Rabi polarimeter was used to monitor the injected atomic beam intensity and polarization. An electrostatic ion-extraction system and a Wien filter were utilized to measure on-line the atomic fraction of the target gas in the storage cell. This device was supplemented with a tensor polarization analyzer using the neutron anisotropy of the 3H(d,n)α reaction at 60 keV. This method allows determining the density-averaged nuclear polarization of the target gas, independent of spatial and temporal variations. We address issues important for polarized hydrogen/deuterium internal targets, such as the effects of spin-exchange collisions and resonant transitions induced by the RF fields of the charged particle beam.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass

NASA Astrophysics Data System (ADS)

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-01

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant CQ ∝ |Vzz| and the asymmetry parameter ηQ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.

PubMed

Vasconcelos, Filipe; Cristol, Sylvain; Paul, Jean-François; Delevoye, Laurent; Mauri, Francesco; Charpentier, Thibault; Le Caër, Gérard

2013-06-26

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) obtained by molecular dynamics (MD) simulations. Accurate NMR tensors, electric field gradient (EFG) and chemical shift anisotropy (CSA) are calculated from density functional theory (DFT) within the well-established PAW/GIPAW framework. The theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant C(Q) is proportional to |V(zz)| and the asymmetry parameter η(Q) that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Lattice dynamical and dielectric properties of L-amino acids

NASA Astrophysics Data System (ADS)

Tulip, P. R.; Clark, S. J.

2006-08-01

We present the results of ab initio calculations of the lattice dynamical and dielectric properties of the L-amino acids L-alanine, L-leucine, and L-isoleucine. Normal-mode frequencies and dielectric permittivity tensors are obtained using density-functional perturbation theory implemented within the plane-wave pseudopotential approximation. IR spectra are calculated and are used to analyze the effects of intermolecular interactions and zwitterionization upon the lattice dynamics. It is found that vibronic modes associated with the carboxy and amino functional groups undergo modification from their free-molecule values due to the presence of hydrogen bonds. The role of macroscopic electric fields set up by zone-center normal modes in the lattice dynamics is investigated by analysis of the Born effective charge. Calculated permittivity tensors are found to be greater than would be obtained by a naive use of the isolated molecular values, indicating the role of intermolecular interactions in increasing molecular polarizability.

Polarized deuterium internal target at AmPS (NIKHEF)

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

Norum, Blaine; De Jager, Cornelis; Geurts, D.

1997-08-01

We describe the polarized deuterium target internal to the NIKHEF medium-energy electron storage ring. Tensor polarized deuterium was produced in an atomic beam source and injected into a storage cell target. A Breit-Rabi polarimeter was used to monitor the injected atomic beam intensity and polarization. An electrostatic ion-extraction system and a Wien filter were utilized to measure on-line the atomic fraction of the target gas in the storage cell. This device was supplemented with a tensor polarization analyzer using the neutron anisotropy of the 3H(d,n)sigma reaction at 60 keV. This method allows determining the density-averaged nuclear polarization of the targetmore » gas, independent of spatial and temporal variations. We address issues important for polarized hydrogen/deuterium internal targets, such as the effects of spin-exchange collisions and resonant transitions induced by the RF fields of the charged particle beam.« less

Polarized deuterium internal target at AmPS (NIKHEF)

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

Ferro-Luzzi, M.; NIKHEF, P.O. Box 41882, 1009 DB Amsterdam; Zhou, Z.-L.

1998-01-20

We describe the polarized deuterium target internal to the NIKHEF medium-energy electron storage ring. Tensor polarized deuterium was produced in an atomic beam source and injected into a storage cell target. A Breit-Rabi polarimeter was used to monitor the injected atomic beam intensity and polarization. An electrostatic ion-extraction system and a Wien filter were utilized to measure on-line the atomic fraction of the target gas in the storage cell. This device was supplemented with a tensor polarization analyzer using the neutron anisotropy of the {sup 3}H(d,n){alpha} reaction at 60 keV. This method allows determining the density-averaged nuclear polarization of themore » target gas, independent of spatial and temporal variations. We address issues important for polarized hydrogen/deuterium internal targets, such as the effects of spin-exchange collisions and resonant transitions induced by the RF fields of the charged particle beam.« less

Elastic constants of hcp 4He: Path-integral Monte Carlo results versus experiment

NASA Astrophysics Data System (ADS)

Ardila, Luis Aldemar Peña; Vitiello, Silvio A.; de Koning, Maurice

2011-09-01

The elastic constants of hcp 4He are computed using the path-integral Monte Carlo (PIMC) method. The stiffness coefficients are obtained by imposing different distortions to a periodic cell containing 180 atoms, followed by measurement of the elements of the corresponding stress tensor. For this purpose an appropriate path-integral expression for the stress tensor observable is derived and implemented into the pimc++ package. In addition to allowing the determination of the elastic stiffness constants, this development also opens the way to an explicit atomistic determination of the Peierls stress for dislocation motion using the PIMC technique. A comparison of the results to available experimental data shows an overall good agreement of the density dependence of the elastic constants, with the single exception of C13. Additional calculations for the bcc phase, on the other hand, show good agreement for all elastic constants.

Sakata-Taketani spin-0 theory with external field interactions - Lagrangian formalism and causal properties

NASA Technical Reports Server (NTRS)

Guertin, R. F.; Wilson, T. L.

1977-01-01

To illustrate that a relativistic field theory need not be manifestly covariant, Lorentz-invariant Lagrangian densities are constructed that yield the equation satisfied by an interacting (two-component) Sakata-Taketani spin-0 field. Six types of external field couplings are considered, two scalars, two vectors, an antisymmetric second-rank tensor, and a symmetric second-rank tensor, with the results specialized to electromagnetic interactions. For either of the two second-rank couplings, the equation is found to describe noncausal wave propagation, a property that is apparent from the dependence of the coefficients of the space derivatives on the external field; in contrast, the noncausality of the corresponding manifestly covariant Duffin-Kemmer-Petiau spin-0 equation is not so obvious. The possibilities for generalizing the results to higher spin theories involving only the essential 2(2J + 1) components for a particle with a definite spin J and mass m are discussed in considerable detail.

The large-scale environment from cosmological simulations - I. The baryonic cosmic web

NASA Astrophysics Data System (ADS)

Cui, Weiguang; Knebe, Alexander; Yepes, Gustavo; Yang, Xiaohu; Borgani, Stefano; Kang, Xi; Power, Chris; Staveley-Smith, Lister

2018-01-01

Using a series of cosmological simulations that includes one dark-matter-only (DM-only) run, one gas cooling-star formation-supernova feedback (CSF) run and one that additionally includes feedback from active galactic nuclei (AGNs), we classify the large-scale structures with both a velocity-shear-tensor code (VWEB) and a tidal-tensor code (PWEB). We find that the baryonic processes have almost no impact on large-scale structures - at least not when classified using aforementioned techniques. More importantly, our results confirm that the gas component alone can be used to infer the filamentary structure of the universe practically un-biased, which could be applied to cosmology constraints. In addition, the gas filaments are classified with its velocity (VWEB) and density (PWEB) fields, which can theoretically connect to the radio observations, such as H I surveys. This will help us to bias-freely link the radio observations with dark matter distributions at large scale.

Pinning of topological solitons at extrinsic defects in a quasi one-dimensional charge density wave

NASA Astrophysics Data System (ADS)

Razzaq, Samad; Wippermann, Stefan; Tae Hwan Kim Collaboration; Han Woong Yeom Collaboration

Quasi one-dimensional (1D) electronic systems are known to exhibit exotic physical phenomena, such as, e.g., Jahn Teller distortions, charge density wave (CDW) formation and non-Fermi liquid behavior. Solitonic excitations of the charge density wave ordered ground state and associated topological edge states in atomic wires are presently the focus of increasing attention. We carried out a combined ab initio and scanning tunneling microscopy (STM) study of solitonic and non-solitonic phase defects in the In/Si(111) atomic wire array. While free solitons move too fast to be imaged directly in STM, they can become trapped at extrinsic de- fects within the wire. We discuss the detailed atomistic structure of the responsible extrinsic defects and trapped solitons. Our study highlights the key role of coupled theory-experimental investigations in order to understand also the elusive fast moving solitons. S. W. gratefully acknowledges financial support from the German Research Foundation (DFG), Grant No. FOR1700.

Non-contact, non-destructive, quantitative probing of interfacial trap sites for charge carrier transport at semiconductor-insulator boundary

NASA Astrophysics Data System (ADS)

Choi, Wookjin; Miyakai, Tomoyo; Sakurai, Tsuneaki; Saeki, Akinori; Yokoyama, Masaaki; Seki, Shu

2014-07-01

The density of traps at semiconductor-insulator interfaces was successfully estimated using microwave dielectric loss spectroscopy with model thin-film organic field-effect transistors. The non-contact, non-destructive analysis technique is referred to as field-induced time-resolved microwave conductivity (FI-TRMC) at interfaces. Kinetic traces of FI-TRMC transients clearly distinguished the mobile charge carriers at the interfaces from the immobile charges trapped at defects, allowing both the mobility of charge carriers and the number density of trap sites to be determined at the semiconductor-insulator interfaces. The number density of defects at the interface between evaporated pentacene on a poly(methylmethacrylate) insulating layer was determined to be 1012 cm-2, and the hole mobility was up to 6.5 cm2 V-1 s-1 after filling the defects with trapped carriers. The FI-TRMC at interfaces technique has the potential to provide rapid screening for the assessment of interfacial electronic states in a variety of semiconductor devices.

Actinic defect counting statistics over 1-cm2 area of EUVL mask blank

NASA Astrophysics Data System (ADS)

Jeong, Seongtae; Lai, Chih-wei; Rekawa, Senajith; Walton, Christopher C.; Bokor, Jeffrey

2000-07-01

As a continuation of comparison experiments between EUV inspection and visible inspection of defects on EUVL mask blanks, we report on the result of an experiment where the EUV defect inspection tool is used to perform at-wavelength defect counting over 1 cm2 of EUVL mask blank. Initial EUV inspection found five defects over the scanned area and the subsequent optical scattering inspection was able to detect all of the five defects. Therefore, if there are any defects that are only detectable by EUV inspection, the density is lower than the order of unity per cm2. An upgrade path to substantially increase the overall throughput of the EUV inspection system is also identified in the manuscript.

MTpy: A Python toolbox for magnetotellurics

USGS Publications Warehouse

Krieger, Lars; Peacock, Jared R.

2014-01-01

In this paper, we introduce the structure and concept of MTpy  . Additionally, we show some examples from an everyday work-flow of MT data processing: the generation of standard EDI data files from raw electric (E-) and magnetic flux density (B-) field time series as input, the conversion into MiniSEED data format, as well as the generation of a graphical data representation in the form of a Phase Tensor pseudosection.

Surface Oxidation of the High-Strength Steels Electrodeposited with Cu or Fe and the Resultant Defect Formation in Their Coating during the Following Galvanizing and Galvannealing Processes

NASA Astrophysics Data System (ADS)

Choi, Yun-Il; Beom, Won-Jin; Park, Chan-Jin; Paik, Doojin; Hong, Moon-Hi

2010-12-01

This study examined the surface oxidation of high-strength steels electrodeposited with Cu or Fe and the resultant defect formation in their coating during the following galvanizing and galvannealing processes. The high-strength steels were coated with an Cu or Fe layer by the electroplating method. Then, the coated steels were annealed in a reducing atmosphere, dipped in a molten zinc, and finally transformed into galvannealed steels through the galvannealing process. The formation of Si and Mn oxides on the surface of the high-strength steel was effectively suppressed, and the density of surface defects on the galvanized steel was significantly reduced by the pre-electrodeposition of Cu and Fe. This effect was more prominent for the steels electrodeposited at higher cathodic current densities. The finer electrodeposit layer formed at higher cathodic current density on the steels enabled the suppression of partial surface oxidation by Mn or Si and better wetting of Zn on the surface of the steels in the following galvanizing process. Furthermore, the pre-electrodeposited steels exhibited a smoother surface without surface cracks after the galvannealing process compared with the untreated steel. The diffusion of Fe and Zn in the Zn coating layer in the pre-electrodeposited steels appears to occur more uniformly during the galvannealing process due to the low density of surface defects induced by oxides.

Using titanium LPW-TI64-GD23-TYPE5 in the individual contour grafting of bone defects with 3D implants

NASA Astrophysics Data System (ADS)

Bazlov, V. A.; Mamuladze, T. Z.; Pavlov, V. V.; Prohorenko, V. M.; Sadovoy, M. A.; Fomichev, N. G.; Efimenko, M. V.; Mamonova, E. V.; Aronov, A. M.

2017-09-01

The paper proposed a method of replacement of bone defects of a basin with individual 3D-printed implants of medical titanium LPW-TI64-GD23-TYPE5 ASTM F136. The design of the implant was carried out in view of determining the density of the surrounding bone tissue by Hounsfield's scale. We used the method of volume printing by type multiselecting laser sintering. A clinical example of using the method of individual contouring of the defect of bones of a basin with the assessment of bone density by Hounsfield's scale was given. The method of individual contouring of the defect of the basin bones with the assessment of bone density by Hounsfield's scale enables the surgeon to more accurately determine the tactics of surgical intervention: opting for bone grafting or the use of augmented. In the case of manufacturing an individual 3D augment, this method gives the possibility to adjust its geometry taking into account the density of the bone tissue, thereby giving it additional stability. If there is a need for screws—we can preadjust the length and direction of stroke so that the main part of the screw might pass in the support ability area of the bone tissue. We believe that the software and the approach to preoperative planning we have used can make surgery more convenient for the surgeon and personnel of the medical institution.

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

Ip, Hiu Yan; Schmidt, Fabian, E-mail: iphys@mpa-garching.mpg.de, E-mail: fabians@mpa-garching.mpg.de

Density perturbations in cosmology, i.e. spherically symmetric adiabatic perturbations of a Friedmann-Lemaȋtre-Robertson-Walker (FLRW) spacetime, are locally exactly equivalent to a different FLRW solution, as long as their wavelength is much larger than the sound horizon of all fluid components. This fact is known as the 'separate universe' paradigm. However, no such relation is known for anisotropic adiabatic perturbations, which correspond to an FLRW spacetime with large-scale tidal fields. Here, we provide a closed, fully relativistic set of evolutionary equations for the nonlinear evolution of such modes, based on the conformal Fermi (CFC) frame. We show explicitly that the tidal effectsmore » are encoded by the Weyl tensor, and are hence entirely different from an anisotropic Bianchi I spacetime, where the anisotropy is sourced by the Ricci tensor. In order to close the system, certain higher derivative terms have to be dropped. We show that this approximation is equivalent to the local tidal approximation of Hui and Bertschinger [1]. We also show that this very simple set of equations matches the exact evolution of the density field at second order, but fails at third and higher order. This provides a useful, easy-to-use framework for computing the fully relativistic growth of structure at second order.« less

Entropy density of spacetime and the Navier-Stokes fluid dynamics of null surfaces

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

Padmanabhan, T.

2011-02-15

It has been known for several decades that Einstein's field equations, when projected onto a null surface, exhibit a structure very similar to the nonrelativistic Navier-Stokes equation. I show that this result arises quite naturally when gravitational dynamics is viewed as an emergent phenomenon. Extremizing the spacetime entropy density associated with the null surfaces leads to a set of equations which, when viewed in the local inertial frame, becomes identical to the Navier-Stokes equation. This is in contrast to the usual description of the Damour-Navier-Stokes equation in a general coordinate system, in which there appears a Lie derivative rather thanmore » a convective derivative. I discuss this difference, its importance, and why it is more appropriate to view the equation in a local inertial frame. The viscous force on fluid, arising from the gradient of the viscous stress-tensor, involves the second derivatives of the metric and does not vanish in the local inertial frame, while the viscous stress-tensor itself vanishes so that inertial observers detect no dissipation. We thus provide an entropy extremization principle that leads to the Damour-Navier-Stokes equation, which makes the hydrodynamical analogy with gravity completely natural and obvious. Several implications of these results are discussed.« less

A 2D forward and inverse code for streaming potential problems

NASA Astrophysics Data System (ADS)

Soueid Ahmed, A.; Jardani, A.; Revil, A.

2013-12-01

The self-potential method corresponds to the passive measurement of the electrical field in response to the occurrence of natural sources of current in the ground. One of these sources corresponds to the streaming current associated with the flow of the groundwater. We can therefore apply the self- potential method to recover non-intrusively some information regarding the groundwater flow. We first solve the forward problem starting with the solution of the groundwater flow problem, then computing the source current density, and finally solving a Poisson equation for the electrical potential. We use the finite-element method to solve the relevant partial differential equations. In order to reduce the number of (petrophysical) model parameters required to solve the forward problem, we introduced an effective charge density tensor of the pore water, which can be determined directly from the permeability tensor for neutral pore waters. The second aspect of our work concerns the inversion of the self-potential data using Tikhonov regularization with smoothness and weighting depth constraints. This approach accounts for the distribution of the electrical resistivity, which can be independently and approximately determined from electrical resistivity tomography. A numerical code, SP2DINV, has been implemented in Matlab to perform both the forward and inverse modeling. Three synthetic case studies are discussed.

Imperfect dark energy from kinetic gravity braiding

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

Deffayet, Cédric; Pujolàs, Oriol; Sawicki, Ignacy

2010-10-01

We introduce a large class of scalar-tensor models with interactions containing the second derivatives of the scalar field but not leading to additional degrees of freedom. These models exhibit peculiar features, such as an essential mixing of scalar and tensor kinetic terms, which we have named kinetic braiding. This braiding causes the scalar stress tensor to deviate from the perfect-fluid form. Cosmology in these models possesses a rich phenomenology, even in the limit where the scalar is an exact Goldstone boson. Generically, there are attractor solutions where the scalar monitors the behaviour of external matter. Because of the kinetic braiding,more » the position of the attractor depends both on the form of the Lagrangian and on the external energy density. The late-time asymptotic of these cosmologies is a de Sitter state. The scalar can exhibit phantom behaviour and is able to cross the phantom divide with neither ghosts nor gradient instabilities. These features provide a new class of models for Dark Energy. As an example, we study in detail a simple one-parameter model. The possible observational signatures of this model include a sizeable Early Dark Energy and a specific equation of state evolving into the final de-Sitter state from a healthy phantom regime.« less

Self-gravity, Resonances, and Orbital Diffusion in Stellar Disks

NASA Astrophysics Data System (ADS)

Fouvry, Jean-Baptiste; Binney, James; Pichon, Christophe

2015-06-01

Fluctuations in a stellar system's gravitational field cause the orbits of stars to evolve. The resulting evolution of the system can be computed with the orbit-averaged Fokker-Planck equation once the diffusion tensor is known. We present the formalism that enables one to compute the diffusion tensor from a given source of noise in the gravitational field when the system's dynamical response to that noise is included. In the case of a cool stellar disk we are able to reduce the computation of the diffusion tensor to a one-dimensional integral. We implement this formula for a tapered Mestel disk that is exposed to shot noise and find that we are able to explain analytically the principal features of a numerical simulation of such a disk. In particular the formation of narrow ridges of enhanced density in action space is recovered. As the disk's value of Toomre's Q is reduced and the disk becomes more responsive, there is a transition from a regime of heating in the inner regions of the disk through the inner Lindblad resonance to one of radial migration of near-circular orbits via the corotation resonance in the intermediate regions of the disk. The formalism developed here provides the ideal framework in which to study the long-term evolution of all kinds of stellar disks.

Insights into the Lurking Structures and Related Intraplate Earthquakes in the Region of Bay of Bengal Using Gravity and Full Gravity Gradient Tensor

NASA Astrophysics Data System (ADS)

Dubey, C. P.; Tiwari, V. M.; Rao, P. R.

2017-12-01

Comprehension of subsurface structures buried under thick sediments in the region of Bay of Bengal is vital as structural features are the key parameters that influence or are caused by the subsurface deformation and tectonic events like earthquakes. Here, we address this issue using the integrated analysis and interpretation of gravity and full gravity gradient tensor with few seismic profiles available in the poorly known region. A 2D model of the deep earth crust-mantle is constructed and interpreted with gravity gradients and seismic profiles, which made it possible to obtain a visual image of a deep seated fault below the basement associated with thick sediments strata. Gravity modelling along a NE-SW profile crossing the hypocentre of the earthquake of 21 May 2014 ( M w 6.0) in the northern Bay of Bengal suggests that the location of intraplate normal dip fault earthquake in the upper mantle is at the boundary of density anomalies, which is probably connected to the crustal fault. We also report an enhanced structural trend of two major ridges, the 85°E and the 90°E ridges hidden under the sedimentary cover from the computed full gravity gradients tensor components.

Integrability conditions for Killing-Yano tensors and conformal Killing-Yano tensors

NASA Astrophysics Data System (ADS)

Batista, Carlos

2015-01-01

The integrability conditions for the existence of a conformal Killing-Yano tensor of arbitrary order are worked out in all dimensions and expressed in terms of the Weyl tensor. As a consequence, the integrability conditions for the existence of a Killing-Yano tensor are also obtained. By means of such conditions, it is shown that in certain Einstein spaces one can use a conformal Killing-Yano tensor of order p to generate a Killing-Yano tensor of order (p -1 ) . Finally, it is proved that in maximally symmetric spaces the covariant derivative of a Killing-Yano tensor is a closed conformal Killing-Yano tensor and that every conformal Killing-Yano tensor is uniquely decomposed as the sum of a Killing-Yano tensor and a closed conformal Killing-Yano tensor.

Relating the defect band gap and the density functional band gap

NASA Astrophysics Data System (ADS)

Schultz, Peter; Edwards, Arthur

2014-03-01

Density functional theory (DFT) is an important tool to probe the physics of materials. The Kohn-Sham (KS) gap in DFT is typically (much) smaller than the observed band gap for materials in nature, the infamous ``band gap problem.'' Accurate prediction of defect energy levels is often claimed to be a casualty--the band gap defines the energy scale for defect levels. By applying rigorous control of boundary conditions in size-converged supercell calculations, however, we compute defect levels in Si and GaAs with accuracies of ~0.1 eV, across the full gap, unhampered by a band gap problem. Using GaAs as a theoretical laboratory, we show that the defect band gap--the span of computed defect levels--is insensitive to variations in the KS gap (with functional and pseudopotential), these KS gaps ranging from 0.1 to 1.1 eV. The defect gap matches the experimental 1.52 eV gap. The computed defect gaps for several other III-V, II-VI, I-VII, and other compounds also agree with the experimental gap, and show no correlation with the KS gap. Where, then, is the band gap problem? This talk presents these results, discusses why the defect gap and the KS gap are distinct, implying that current understanding of what the ``band gap problem'' means--and how to ``fix'' it--need to be rethought. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's NNSA under contract DE-AC04-94AL85000.

Circuit analysis method for thin-film solar cell modules

NASA Technical Reports Server (NTRS)

Burger, D. R.

1985-01-01

The design of a thin-film solar cell module is dependent on the probability of occurrence of pinhole shunt defects. Using known or assumed defect density data, dichotomous population statistics can be used to calculate the number of defects expected in a module. Probability theory is then used to assign the defective cells to individual strings in a selected series-parallel circuit design. Iterative numerical calculation is used to calcuate I-V curves using cell test values or assumed defective cell values as inputs. Good and shunted cell I-V curves are added to determine the module output power and I-V curve. Different levels of shunt resistance can be selected to model different defect levels.

Semi-simultaneous application of neutron and X-ray radiography in revealing the defects in an Al casting.

PubMed

Balaskó, M; Korösi, F; Szalay, Zs

2004-10-01

A semi-simultaneous application of neutron and X-ray radiography (NR, XR) respectively, was applied to an Al casting. The experiments were performed at the 10MW VVR-SM research reactor in Budapest (Hungary). The aim was to reveal, identify and parameterize the hidden defects in the Al casting. The joint application of NR and XR revealed hidden defects located in the Al casting. Image analysis of the NR and XR images unveiled a cone-like dimensionality of the defects. The spectral density analysis of the images showed a distinctly different character for the hidden defect region of Al casting in comparison with that of the defect-free one.

Dangling bond defects in SiC: An ab initio study

NASA Astrophysics Data System (ADS)

Tuttle, Blair R.

2018-01-01

We report first-principles microscopic calculations of the properties of defects with dangling bonds in crystalline 3 C -SiC. Specifically, we focus on hydrogenated Si and C vacancies, divacancies, and multivacancies. The latter is a generic model for an isolated dangling bond within a bulk SiC matrix. Hydrogen serves to passivate electrically active defects to allow the isolation of a single dangling-bond defect. We used hybrid density-functional methods to determine energetics and electrical activity. The present results are compared to previous 3 C -SiC calculations and experiments. Finally, we identify homopolar carbon dangling-bond defects as the leakage causing defects in nanoporous SiC alloys.

Deconvolution imaging of weak reflective pipe defects using guided-wave signals captured by a scanning receiver.

PubMed

Sun, Zeqing; Sun, Anyu; Ju, Bing-Feng

2017-02-01

Guided-wave echoes from weak reflective pipe defects are usually interfered by coherent noise and difficult to interpret. In this paper, a deconvolution imaging method is proposed to reconstruct defect images from synthetically focused guided-wave signals, with enhanced axial resolution. A compact transducer, circumferentially scanning around the pipe, is used to receive guided-wave echoes from discontinuities at a distance. This method achieves a higher circumferential sampling density than arrayed transducers-up to 72 sampling spots per lap for a pipe with a diameter of 180 mm. A noise suppression technique is used to enhance the signal-to-noise ratio. The enhancement in both signal-to-noise ratio and axial resolution of the method is experimentally validated by the detection of two kinds of artificial defects: a pitting defect of 5 mm in diameter and 0.9 mm in maximum depth, and iron pieces attached to the pipe surface. A reconstructed image of the pitting defect is obtained with a 5.87 dB signal-to-noise ratio. It is revealed that a high circumferential sampling density is important for the enhancement of the inspection sensitivity, by comparing the images reconstructed with different down-sampling ratios. A modified full width at half maximum is used as the criterion to evaluate the circumferential extent of the region where iron pieces are attached, which is applicable for defects with inhomogeneous reflection intensity.

Intense conductivity suppression by edge defects in zigzag MoS2 and WSe2 nanoribbons: a density functional based tight-binding study.

PubMed

Silva, F W N; Costa, A L M T; Liu, Lei; Barros, E B

2016-11-04

The effects of edge vacancies on the electron transport properties of zigzag MoS2/WSe2 nanoribbons are studied using a density functional theory (DFT)-based tight-binding model with a sp(3)d(5) basis set for the electronic structure calculation and applying the Landauer-Büttiker approach for the electronic transport. Our results show that the presence of a single edge vacancy, with a missing MoS2/WSe2 triplet, is enough to suppress the conductance of the system by almost one half for most energies around the Fermi level. Furthermore, the presence of other single defects along the same edge has little effect on the overall conductance, indicating that the conductance of that particular edge has been strongly suppressed by the first defect. The presence of another defect on the opposite edge further suppresses the quantum conductance, independently of the relative position between the two defects in opposite edges. The introduction of other defects cause the suppression to be energy dependent, leading to conductance peaks which depend on the geometry of the edges. The strong conductance dependence on the presence of edge defects is corroborated by DFT calculations using SIESTA, which show that the electronic bands near the Fermi energy are strongly localized at the edge.

DLTS analysis of radiation-induced defects in one-MeV electron irradiated germanium and Alsub0.17Gasub0.83As solar cells

NASA Technical Reports Server (NTRS)

Li, S. B.; Choi, C. G.; Loo, R. Y.

1985-01-01

The radiation-induced deep-level defects in one-MeV electron-irradiated germanium and AlxGal-xAs solar cell materials using the deep-level transient spectroscopy (DLTS) and C-V techniques were investigated. Defect and recombination parameters such as defect density and energy levels, capture cross sections and lifetimes for both electron and hole traps were determined. The germanium and AlGaAs p/n junction cells were irradiated by one-MeV electrons. The DLTS, I-V, and C-V measurements were performed on these cells. The results are summarized as follows: (1) for the irradiated germanium samples, the dominant electron trap was due to the E sub - 0.24 eV level with density around 4x10 to the 14th power 1/cu cm, independent of electron fluence, its origin is attributed to the vacancy-donor complex defect formed during the electron irradiation; (2) in the one-MeV electron irradiated Al0.17Ga0.83 as sample, two dominant electron traps with energies of Ec-0.19 and -0.29 eV were observed, the density for both electron traps remained nearly constant, independent of electron fluence. It is shown that one-MeV electron irradiation creates very few or no new deep-level traps in both the germanium and AlxGa1-xAs cells, and are suitable for fabricating the radiation-hard high efficiency multijunction solar cells for space applications.

Transitioning NWChem to the Next Generation of Manycore Machines

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

Bylaska, Eric J.; Apra, Edoardo; Kowalski, Karol

The NorthWest Chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers[6, 28, 49]. It contains an umbrella of modules that today includes Self Consistent Field (SCF), second order Mller-Plesset perturbation theory (MP2), Coupled Cluster, multi-conguration selfconsistent eld (MCSCF), selected conguration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics, Car-Parrinello molecular dynamics, classical molecular dynamics (MD), QM/MM,more » AIMD/MM, GIAO NMR, COSMO, COSMO-SMD, and RISM solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities[ 22]. Moreover new capabilities continue to be added with each new release.« less

Electromagnetic energy momentum in dispersive media

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

Philbin, T. G.

2011-01-15

The standard derivations of electromagnetic energy and momentum in media take Maxwell's equations as the starting point. It is well known that for dispersive media this approach does not directly yield exact expressions for the energy and momentum densities. Although Maxwell's equations fully describe electromagnetic fields, the general approach to conserved quantities in field theory is not based on the field equations, but rather on the action. Here an action principle for macroscopic electromagnetism in dispersive, lossless media is used to derive the exact conserved energy-momentum tensor. The time-averaged energy density reduces to Brillouin's simple formula when the fields aremore » monochromatic. The time-averaged momentum density for monochromatic fields corresponds to the familiar Minkowski expression DxB, but for general fields in dispersive media the momentum density does not have the Minkowski value. The results are unaffected by the debate over momentum balance in light-matter interactions.« less

Torsion as a source of expansion in a Bianchi type-I universe in the self-consistent Einstein-Cartan theory of a perfect fluid with spin density

NASA Technical Reports Server (NTRS)

Bradas, James C.; Fennelly, Alphonsus J.; Smalley, Larry L.

1987-01-01

It is shown that a generalized (or 'power law') inflationary phase arises naturally and inevitably in a simple (Bianchi type-I) anisotropic cosmological model in the self-consistent Einstein-Cartan gravitation theory with the improved stress-energy-momentum tensor with the spin density of Ray and Smalley (1982, 1983). This is made explicit by an analytical solution of the field equations of motion of the fluid variables. The inflation is caused by the angular kinetic energy density due to spin. The model further elucidates the relationship between fluid vorticity, the angular velocity of the inertially dragged tetrads, and the precession of the principal axes of the shear ellipsoid. Shear is not effective in damping the inflation.

Molecular dynamics simulations of fluoropolymers in the solid state

NASA Astrophysics Data System (ADS)

Holt, David Bryan

1998-10-01

Molecular mechanics and dynamics simulations have been utilized to address the behavior of helix reversal defects in fluoropolymers. The results of the simulations confirm that helix reversals do form and migrate in PTFE crystals. The most important defect structure is a helix reversal band: two helix reversals which bracker a small chain segment (typically 6-7 backbone atoms) having the opposite helical sense from the parent molecule. Small reversal bands had velocities ranging between 100 m/s (low temperature)-250 m/s (high temperature). The size of this reversal band defect is dependent upon the helical conformation and is equal to approximately half of the helical repeat unit in the low and intermediate temperature phases. In the high temperature phase where intermolecular effects are diminished, a wider distribution of reversal band sizes was observed during the simulations. A mechanism is identified by which significant reorientation of a chain segment about the molecular axis can occur when it is bracketed by two helix reversal bands. Simulations with a model containing a perfluoromethyl (PFM) group at low temperature showed that the presence of the PFM group significantly restricts chain mobility locally. However, a significant reduction in the helix reversal defect density was observed on neighboring chains as well. During simulations in which a shear deformation was applied to the models with and without a PFM group, an increase in reversal defect density was observed. However, the helix reversal density in the sheared model containing the PFM branch was less than that in the model without a PFM branch under no shear. These data implicate helix reversal defects and associated chain segment motions in the mechanical behavior of fluoropolymer materials.

Elasticity of Pargasite Amphibole: A Hydrous Phase at Mid Lithospheric Discontinuity

NASA Astrophysics Data System (ADS)

Peng, Y.; Mookherjee, M.

2017-12-01

Mid Lithospheric Discontinuity (MLD) is characterized by a low shear wave velocity ( 3 to 10 %). In cratons, the depth of MLD varies between 80 and 100 km. The reduction of the shear wave velocity at MLD is similar to what is observed in the lithosphere-asthenosphere boundary (LAB). Such low velocity at MLD could be caused by partial melting, temperature induced grain boundary sliding, changes in the elastic anisotropy, and/or metasomatism which may lead to the formation of hydrous phases including mica and amphibole. Thus, it is clear that in order to assess the role of metasomatism at MLD, we need better constraints on the elasticity of hydrous phases. However, such elasticity data are scarce. In this study, we explore elasticity of pargasite amphibole [NaCa2(Mg4Al)(Si6Al2)O22(OH)2] using density functional theory (DFT) with local density approximation (LDA) and generalized gradient approximation (GGA). We find that the pressure-volume results can be adequately described by a finite strain equation with the bulk modulus, K0 being 102 and 85 GPa for LDA and GGA respectively. We also determined the full elastic constant tensor (Cij) using the finite difference method. The bulk modulus, K0 determined from the full elastic constant tensor is 104 GPa for LDA and 87 GPa for GGA. The shear modulus, G0 determined from the full elastic constant tensor is 64 GPa for LDA and 58 GPa for GGA. The bulk and shear moduli predicted with LDA are 5 and 1 % stiffer than the recent results [1]. In contrast, the bulk and shear moduli predicted with GGA are 12 and 10 % softer compared to the recent results [1]. The full elastic constant tensor for pargasite shows significant anisotropy. For instance, LDA predicts compressional (AVP) and shear (AVS) wave anisotropy of 22 and 20 % respectively. At higher pressure, elastic moduli stiffen. However, temperature is likely to have an opposite effect on the elasticity and this remains largely unknown for pargasite. Compared to the major mantle minerals, pargasite has softer elastic constants and significant anisotropy and may explain the reduction in shear wave velocity at MLD. Reference: [1] Brown, J. M., Abramson, E. H.,2016, Phys. Earth Planet. Int., 261, 161-171. Acknowledgement: This work is supported by US NSF award EAR 1639552.

Study of fatigue crack propagation in Ti-1Al-1Mn based on the calculation of cold work evolution

NASA Astrophysics Data System (ADS)

Plekhov, O. A.; Kostina, A. A.

2017-05-01

The work proposes a numerical method for lifetime assessment for metallic materials based on consideration of energy balance at crack tip. This method is based on the evaluation of the stored energy value per loading cycle. To calculate the stored and dissipated parts of deformation energy an elasto-plastic phenomenological model of energy balance in metals under the deformation and failure processes was proposed. The key point of the model is strain-type internal variable describing the stored energy process. This parameter is introduced based of the statistical description of defect evolution in metals as a second-order tensor and has a meaning of an additional strain due to the initiation and growth of the defects. The fatigue crack rate was calculated in a framework of a stationary crack approach (several loading cycles for every crack length was considered to estimate the energy balance at crack tip). The application of the proposed algorithm is illustrated by the calculation of the lifetime of the Ti-1Al-1Mn compact tension specimen under cyclic loading.

Turbulent transport of heat and momentum in a boundary layer subject to deceleration, suction and variable wall temperature

NASA Technical Reports Server (NTRS)

Orlando, A. F.; Moffat, R. J.; Kays, W. M.

1974-01-01

The relationship between the turbulent transport of heat and momentum in an adverse pressure gradient boundary layer was studied. An experimental study was conducted of turbulent boundary layers subject to strong adverse pressure gradients with suction. Near-equilibrium flows were attained, evidenced by outer-region similarity in terms of defect temperature and defect velocity profiles. The relationship between Stanton number and enthalpy thickness was shown to be the same as for a flat plate flow both for constant wall temperature boundary conditions and for steps in wall temperature. The superposition principle used with the step-wall-temperature experimental result was shown to accurately predict the Stanton number variation for two cases of arbitrarily varying wall temperature. The Reynolds stress tensor components were measured for strong adverse pressure gradient conditions and different suction rates. Two peaks of turbulence intensity were found: one in the inner and one in the outer regions. The outer peak is shown to be displaced outward by an adverse pressure gradient and suppressed by suction.