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Sample records for 3d transition elements

  1. Melting points and chemical bonding properties of 3d transition metal elements

    NASA Astrophysics Data System (ADS)

    Takahara, Wataru

    2014-08-01

    The melting points of 3d transition metal elements show an unusual local minimal peak at manganese across Period 4 in the periodic table. The chemical bonding properties of scandium, titanium, vanadium, chromium, manganese, iron, cobalt, nickel and copper are investigated by the DV-Xα cluster method. The melting points are found to correlate with the bond overlap populations. The chemical bonding nature therefore appears to be the primary factor governing the melting points.

  2. XUV spectra of 2nd transition row elements: identification of 3d-4p and 3d-4f transition arrays

    NASA Astrophysics Data System (ADS)

    Lokasani, Ragava; Long, Elaine; Maguire, Oisin; Sheridan, Paul; Hayden, Patrick; O'Reilly, Fergal; Dunne, Padraig; Sokell, Emma; Endo, Akira; Limpouch, Jiri; O'Sullivan, Gerry

    2015-12-01

    The use of laser produced plasmas (LPPs) in extreme ultraviolet/soft x-ray lithography and metrology at 13.5 nm has been widely reported and recent research efforts have focused on developing next generation sources for lithography, surface morphology, patterning and microscopy at shorter wavelengths. In this paper, the spectra emitted from LPPs of the 2nd transition row elements from yttrium (Z = 39) to palladium (Z = 46), with the exception of zirconium (Z = 40) and technetium (Z = 43), produced by two Nd:YAG lasers which delivered up to 600 mJ in 7 ns and 230 mJ in 170 ps, respectively, are reported. Intense emission was observed in the 2-8 nm spectral region resulting from unresolved transition arrays (UTAs) due to 3d-4p, 3d-4f and 3p-3d transitions. These transitions in a number of ion stages of yttrium, niobium, ruthenium and rhodium were identified by comparison with results from Cowan code calculations and previous studies. The theoretical data were parameterized using the UTA formalism and the mean wavelength and widths were calculated and compared with experimental results.

  3. Determination of mass attenuation coefficients and effective atomic numbers for compounds of the 3d transition elements

    NASA Astrophysics Data System (ADS)

    Yılmaz, Demet; Boydaş, Elif; Cömert, Esra

    2016-08-01

    In this study, we aimed to determine mass attenuation coefficient (μm) and effective atomic number (Zeff) for some compounds of the 3d transition elements such as CoO, CoF2, CoF3, Cr2O3, CrF2, CrF3, FeO, Fe2O3, MnO2, TiO2, V2O3, VF3, V2O5, VF4 and ZnO at 19.63 and 22.10 keV photon energies by using an HPGe detector with a resolution of 182 eV at 5.9 keV. The experimental results of μm are compared with the theoretical results. Also, effective atomic numbers of compounds of the 3d transition elements have been determined by using experimental and theoretical mass attenuation coefficients. The agreement of measured values of effective atomic numbers with theoretical calculations is quite satisfactory.

  4. LASTRAC.3d: Transition Prediction in 3D Boundary Layers

    NASA Technical Reports Server (NTRS)

    Chang, Chau-Lyan

    2004-01-01

    Langley Stability and Transition Analysis Code (LASTRAC) is a general-purpose, physics-based transition prediction code released by NASA for laminar flow control studies and transition research. This paper describes the LASTRAC extension to general three-dimensional (3D) boundary layers such as finite swept wings, cones, or bodies at an angle of attack. The stability problem is formulated by using a body-fitted nonorthogonal curvilinear coordinate system constructed on the body surface. The nonorthogonal coordinate system offers a variety of marching paths and spanwise waveforms. In the extreme case of an infinite swept wing boundary layer, marching with a nonorthogonal coordinate produces identical solutions to those obtained with an orthogonal coordinate system using the earlier release of LASTRAC. Several methods to formulate the 3D parabolized stability equations (PSE) are discussed. A surface-marching procedure akin to that for 3D boundary layer equations may be used to solve the 3D parabolized disturbance equations. On the other hand, the local line-marching PSE method, formulated as an easy extension from its 2D counterpart and capable of handling the spanwise mean flow and disturbance variation, offers an alternative. A linear stability theory or parabolized stability equations based N-factor analysis carried out along the streamline direction with a fixed wavelength and downstream-varying spanwise direction constitutes an efficient engineering approach to study instability wave evolution in a 3D boundary layer. The surface-marching PSE method enables a consistent treatment of the disturbance evolution along both streamwise and spanwise directions but requires more stringent initial conditions. Both PSE methods and the traditional LST approach are implemented in the LASTRAC.3d code. Several test cases for tapered or finite swept wings and cones at an angle of attack are discussed.

  5. TACO3D. 3-D Finite Element Heat Transfer Code

    SciTech Connect

    Mason, W.E.

    1992-03-04

    TACO3D is a three-dimensional, finite-element program for heat transfer analysis. An extension of the two-dimensional TACO program, it can perform linear and nonlinear analyses and can be used to solve either transient or steady-state problems. The program accepts time-dependent or temperature-dependent material properties, and materials may be isotropic or orthotropic. A variety of time-dependent and temperature-dependent boundary conditions and loadings are available including temperature, flux, convection, and radiation boundary conditions and internal heat generation. Additional specialized features treat enclosure radiation, bulk nodes, and master/slave internal surface conditions (e.g., contact resistance). Data input via a free-field format is provided. A user subprogram feature allows for any type of functional representation of any independent variable. A profile (bandwidth) minimization option is available. The code is limited to implicit time integration for transient solutions. TACO3D has no general mesh generation capability. Rows of evenly-spaced nodes and rows of sequential elements may be generated, but the program relies on separate mesh generators for complex zoning. TACO3D does not have the ability to calculate view factors internally. Graphical representation of data in the form of time history and spatial plots is provided through links to the POSTACO and GRAPE postprocessor codes.

  6. Thermomechanical properties of 3d transition metals

    SciTech Connect

    Karaoglu, B.; Rahman, S.M.M. . Dept. of Physics)

    1994-05-15

    The authors have investigated the density variation of the Einstein temperatures and elastic constants of the 3d transition metals. In this respect they have employed the transition metal (TM) pair potentials involving the sp contribution with an appropriate exchange and correlation function, the d-band broadening contribution and the d-band hybridization term. These calculations are aimed at testing the TM pair potentials in generating the quasilocal and local thermomechanical properties.

  7. 3-D Finite Element Heat Transfer

    1992-02-01

    TOPAZ3D is a three-dimensional implicit finite element computer code for heat transfer analysis. TOPAZ3D can be used to solve for the steady-state or transient temperature field on three-dimensional geometries. Material properties may be temperature-dependent and either isotropic or orthotropic. A variety of time-dependent and temperature-dependent boundary conditions can be specified including temperature, flux, convection, and radiation. By implementing the user subroutine feature, users can model chemical reaction kinetics and allow for any type of functionalmore » representation of boundary conditions and internal heat generation. TOPAZ3D can solve problems of diffuse and specular band radiation in an enclosure coupled with conduction in the material surrounding the enclosure. Additional features include thermal contact resistance across an interface, bulk fluids, phase change, and energy balances.« less

  8. Higher Order Lagrange Finite Elements In M3D

    SciTech Connect

    J. Chen; H.R. Strauss; S.C. Jardin; W. Park; L.E. Sugiyama; G. Fu; J. Breslau

    2004-12-17

    The M3D code has been using linear finite elements to represent multilevel MHD on 2-D poloidal planes. Triangular higher order elements, up to third order, are constructed here in order to provide M3D the capability to solve highly anisotropic transport problems. It is found that higher order elements are essential to resolve the thin transition layer characteristic of the anisotropic transport equation, particularly when the strong anisotropic direction is not aligned with one of the Cartesian coordinates. The transition layer is measured by the profile width, which is zero for infinite anisotropy. It is shown that only higher order schemes have the ability to make this layer converge towards zero when the anisotropy gets stronger and stronger. Two cases are considered. One has the strong transport direction partially aligned with one of the element edges, the other doesn't have any alignment. Both cases have the strong transport direction misaligned with the grid line by some angles.

  9. First-principles study of site occupancy of 3d, 4d and 5d transition-metal elements in L10TiAl

    SciTech Connect

    Jiang, Chao

    2008-01-01

    Using a statistical-mechanical Wagner-Schottky model parametrized by first-principles density-functional (DFT-GGA) calculations on 32-atom supercells, we predict the lattice site occupancy of 3d (Ti-Cu), 4d (Zr-Ag) and 5d (Hf-Au) transition-metal elements in L10 TiAl intermetallic compound as a function of both alloy composition and temperature. The effects of local atomic relaxations, anisotropic lattice distortions, as well as magnetism on point defect energetics are fully taken into account. Our calculations show that, at all alloy compositions and temperatures, Zr and Hf consistently show a preference for the Ti sublattice, while Co, Ru, Rh, Pd, Ag, Re, Os, Ir, Pt and Au consistently show a preference for the Al sublattice. In contrast, the site preference of V, Cr, Mn, Fe, Ni, Cu, Nb, Mo, Tc, Ta and W strongly depend on both alloy stoichiometry and temperature. Our calculated results compare favorably with the existing theoretical and experimental studies in the literature.

  10. Ga, Ca, and 3d transition element (Cr through Zn) partitioning among spinel-lherzolite phases from the Lanzo massif, Italy: Analytical results and crystal chemistry

    SciTech Connect

    Wogelius, R.A.; Fraser, D.G.

    1994-06-01

    Ultramafic rocks exposed in Lanzo massif, Italy is a record of mantle geochemistry, melting, sub-solidus re-equilibration. Plagioclase(+ spinel)-lherzolite samples were analyzed by Scanning Proton Microscopy, other techniques. Previous work postulated partial melting events and a two-stage sub-solidus cooling history; this paper notes Ga enrichment on spinel-clinopyroxene grain boundaries, high Ga and transition element content of spinel, and pyroxene zonation in Ca and Al. Trace element levels in olivine and orthopyroxene are also presented. Zoning trends are interpreted as due to diffusion during cooling. Olivine-clinopyroxene Cr and Ca exchange as well as clinopyroxene and spinel zonation trends indicate that the massif experienced at least two sub-solidus cooling episodes, one at 20 kbar to 1000 C and one at 8 kbar <750C. Ga levels in cores of Lanzo high-Cr spinels are high (82-66 ppM) relative to other mantle spinels (66-40 ppM), indicating enrichment. Ga content of ultramafic spinels apparently increases with Cr content; this may be due to: increased Ga solubility stemming from crystal chemical effects and/or higher Ga activities in associated silicate melts. Thus, during melting, high-Cr residual spinel may tend to buffer solid-phase Ga level. These spinels are not only rich in Ga and Cr (max 26.37 el. wt %), but also in Fe (max 21.07 el. wt %), Mn (max 3400 ppM), and Zn (max 2430 ppM). These enrichments are again due to melt extraction and partitioning into spinel structure. Low Ni (min 1050 ppM) levels are due to unsuccessful competition of Ni with Cr for octahedral structural sites caused by crystal field. Comparisons of change in partitioning vs Cr content among several 3d transition elements for spinels from Lanzo, other localities allow us to separate crystal field effects from bulk chemical effects and to show that in typical assemblages, inversion of olivine-spinel partition coefficient for Ni from <1 to >1 should occur at 11% el. wt. Cr in spinel.

  11. Discrete elements for 3D microfluidics.

    PubMed

    Bhargava, Krisna C; Thompson, Bryant; Malmstadt, Noah

    2014-10-21

    Microfluidic systems are rapidly becoming commonplace tools for high-precision materials synthesis, biochemical sample preparation, and biophysical analysis. Typically, microfluidic systems are constructed in monolithic form by means of microfabrication and, increasingly, by additive techniques. These methods restrict the design and assembly of truly complex systems by placing unnecessary emphasis on complete functional integration of operational elements in a planar environment. Here, we present a solution based on discrete elements that liberates designers to build large-scale microfluidic systems in three dimensions that are modular, diverse, and predictable by simple network analysis techniques. We develop a sample library of standardized components and connectors manufactured using stereolithography. We predict and validate the flow characteristics of these individual components to design and construct a tunable concentration gradient generator with a scalable number of parallel outputs. We show that these systems are rapidly reconfigurable by constructing three variations of a device for generating monodisperse microdroplets in two distinct size regimes and in a high-throughput mode by simple replacement of emulsifier subcircuits. Finally, we demonstrate the capability for active process monitoring by constructing an optical sensing element for detecting water droplets in a fluorocarbon stream and quantifying their size and frequency. By moving away from large-scale integration toward standardized discrete elements, we demonstrate the potential to reduce the practice of designing and assembling complex 3D microfluidic circuits to a methodology comparable to that found in the electronics industry.

  12. Theoretical study of inverted sandwich type complexes of 4d transition metal elements: interesting similarities to and differences from 3d transition metal complexes.

    PubMed

    Kurokawa, Yusaku I; Nakao, Yoshihide; Sakaki, Shigeyoshi

    2012-03-01

    Inverted sandwich type complexes (ISTCs) of 4d metals, (μ-η(6):η(6)-C(6)H(6))[M(DDP)](2) (DDPH = 2-{(2,6-diisopropylphenyl)amino}-4-{(2,6-diisopropylphenyl)imino}pent-2-ene; M = Y, Zr, Nb, Mo, and Tc), were investigated with density functional theory (DFT) and MRMP2 methods, where a model ligand AIP (AIPH = (Z)-1-amino-3-imino-prop-1-ene) was mainly employed. When going to Nb (group V) from Y (group III) in the periodic table, the spin multiplicity of the ground state increases in the order singlet, triplet, and quintet for M = Y, Zr, and Nb, respectively, like 3d ISTCs reported recently. This is interpreted with orbital diagram and number of d electrons. However, the spin multiplicity decreases to either singlet or triplet in ISTC of Mo (group VI) and to triplet in ISTC of Tc (group VII), where MRMP2 method is employed because the DFT method is not useful here. These spin multiplicities are much lower than the septet of ISTC of Cr and the nonet of that of Mn. When going from 3d to 4d, the position providing the maximum spin multiplicity shifts to group V from group VII. These differences arise from the size of the 4d orbital. Because of the larger size of the 4d orbital, the energy splitting between two d(δ) orbitals of M(AIP) and that between the d(δ) and d(π) orbitals are larger in the 4d complex than in the 3d complex. Thus, when occupation on the d(δ) orbital starts, the low spin state becomes ground state, which occurs at group VI. Hence, the ISTC of Nb (group V) exhibits the maximum spin multiplicity.

  13. Diffractive optical element for creating visual 3D images.

    PubMed

    Goncharsky, Alexander; Goncharsky, Anton; Durlevich, Svyatoslav

    2016-05-01

    A method is proposed to compute and synthesize the microrelief of a diffractive optical element to produce a new visual security feature - the vertical 3D/3D switch effect. The security feature consists in the alternation of two 3D color images when the diffractive element is tilted up/down. Optical security elements that produce the new security feature are synthesized using electron-beam technology. Sample optical security elements are manufactured that produce 3D to 3D visual switch effect when illuminated by white light. Photos and video records of the vertical 3D/3D switch effect of real optical elements are presented. The optical elements developed can be replicated using standard equipment employed for manufacturing security holograms. The new optical security feature is easy to control visually, safely protected against counterfeit, and designed to protect banknotes, documents, ID cards, etc. PMID:27137530

  14. 3-D Finite Element Code Postprocessor

    1996-07-15

    TAURUS is an interactive post-processing application supporting visualization of finite element analysis results on unstructured grids. TAURUS provides the ability to display deformed geometries and contours or fringes of a large number of derived results on meshes consisting of beam, plate, shell, and solid type finite elements. Time history plotting is also available.

  15. X-ray-absorption near-edge structure of 3d transition elements in tetrahedral coordination: The effect of bond-length variation

    NASA Astrophysics Data System (ADS)

    Bianconi, A.; Fritsch, E.; Calas, G.; Petiau, J.

    1985-09-01

    The x-ray-absorption near-edge structure (XANES) of transition elements in tetrahedral coordination in crystals and glasses has been studied. We have identified the XANES features in the continuum that can be assigned to multiple scattering within the first coordination shell. The energy positions Er of the XANES peaks in the continuum follow the rule (Er-Eb)d2= const, where Eb is the energy of the prepeak, defined as the first core excitation to the bound antibonding state of T2 symmetry, and d is the interatomic distance. This plot allows us to determine the tetrahedral coordination of a vanadium impurity in a SiO2 glass and to get an estimation of the vanadium-oxygen distance (1.77+/-0.05 Å).

  16. 3D printed impedance elements by micro-dispensing

    NASA Astrophysics Data System (ADS)

    Robles Dominguez, Ubaldo

    Micro-dispensing allows electric circuits to be "3D printed," which can be used to give 3D printed systems electronic and electromagnetic functionality. The focus of this thesis is using micro-dispensing to fabricate capacitors and inductors. 3D printed impedance elements are capable of being more easily embedded, can be used to create structural electronics, and will have extensive applications in antennas, metamaterials, frequency selective surfaces, and more. This is the first known effort to print and measure impedance elements by micro-dispensing which holds great potential for manufacturing multi-material devices.

  17. 3D Finite Element Analysis of Particle-Reinforced Aluminum

    NASA Technical Reports Server (NTRS)

    Shen, H.; Lissenden, C. J.

    2002-01-01

    Deformation in particle-reinforced aluminum has been simulated using three distinct types of finite element model: a three-dimensional repeating unit cell, a three-dimensional multi-particle model, and two-dimensional multi-particle models. The repeating unit cell model represents a fictitious periodic cubic array of particles. The 3D multi-particle (3D-MP) model represents randomly placed and oriented particles. The 2D generalized plane strain multi-particle models were obtained from planar sections through the 3D-MP model. These models were used to study the tensile macroscopic stress-strain response and the associated stress and strain distributions in an elastoplastic matrix. The results indicate that the 2D model having a particle area fraction equal to the particle representative volume fraction of the 3D models predicted the same macroscopic stress-strain response as the 3D models. However, there are fluctuations in the particle area fraction in a representative volume element. As expected, predictions from 2D models having different particle area fractions do not agree with predictions from 3D models. More importantly, it was found that the microscopic stress and strain distributions from the 2D models do not agree with those from the 3D-MP model. Specifically, the plastic strain distribution predicted by the 2D model is banded along lines inclined at 45 deg from the loading axis while the 3D model prediction is not. Additionally, the triaxial stress and maximum principal stress distributions predicted by 2D and 3D models do not agree. Thus, it appears necessary to use a multi-particle 3D model to accurately predict material responses that depend on local effects, such as strain-to-failure, fracture toughness, and fatigue life.

  18. 3D unstructured mesh discontinuous finite element hydro

    SciTech Connect

    Prasad, M.K.; Kershaw, D.S.; Shaw, M.J.

    1995-07-01

    The authors present detailed features of the ICF3D hydrodynamics code used for inertial fusion simulations. This code is intended to be a state-of-the-art upgrade of the well-known fluid code, LASNEX. ICF3D employs discontinuous finite elements on a discrete unstructured mesh consisting of a variety of 3D polyhedra including tetrahedra, prisms, and hexahedra. The authors discussed details of how the ROE-averaged second-order convection was applied on the discrete elements, and how the C++ coding interface has helped to simplify implementing the many physics and numerics modules within the code package. The author emphasized the virtues of object-oriented design in large scale projects such as ICF3D.

  19. 3D elemental sensitive imaging by full-field XFCT.

    PubMed

    Deng, Biao; Du, Guohao; Zhou, Guangzhao; Wang, Yudan; Ren, Yuqi; Chen, Rongchang; Sun, Pengfei; Xie, Honglan; Xiao, Tiqiao

    2015-05-21

    X-ray fluorescence computed tomography (XFCT) is a stimulated emission tomography modality that maps the three-dimensional (3D) distribution of elements. Generally, XFCT is done by scanning a pencil-beam across the sample. This paper presents a feasibility study of full-field XFCT (FF-XFCT) for 3D elemental imaging. The FF-XFCT consists of a pinhole collimator and X-ray imaging detector with no energy resolution. A prototype imaging system was set up at the Shanghai Synchrotron Radiation Facility (SSRF) for imaging the phantom. The first FF-XFCT experimental results are presented. The cadmium (Cd) and iodine (I) distributions were reconstructed. The results demonstrate FF-XFCT is fit for 3D elemental imaging and the sensitivity of FF-XFCT is higher than a conventional CT system.

  20. Beam and Truss Finite Element Verification for DYNA3D

    SciTech Connect

    Rathbun, H J

    2007-07-16

    The explicit finite element (FE) software program DYNA3D has been developed at Lawrence Livermore National Laboratory (LLNL) to simulate the dynamic behavior of structures, systems, and components. This report focuses on verification of beam and truss element formulations in DYNA3D. An efficient protocol has been developed to verify the accuracy of these structural elements by generating a set of representative problems for which closed-form quasi-static steady-state analytical reference solutions exist. To provide as complete coverage as practically achievable, problem sets are developed for each beam and truss element formulation (and their variants) in all modes of loading and physical orientation. Analyses with loading in the elastic and elastic-plastic regimes are performed. For elastic loading, the FE results are within 1% of the reference solutions for all cases. For beam element bending and torsion loading in the plastic regime, the response is heavily dependent on the numerical integration rule chosen, with higher refinement yielding greater accuracy (agreement to within 1%). Axial loading in the plastic regime produces accurate results (agreement to within 0.01%) for all integration rules and element formulations. Truss elements are also verified to provide accurate results (within 0.01%) for elastic and elastic-plastic loading. A sample problem to verify beam element response in ParaDyn, the parallel version DYNA3D, is also presented.

  1. Parallel 3D Mortar Element Method for Adaptive Nonconforming Meshes

    NASA Technical Reports Server (NTRS)

    Feng, Huiyu; Mavriplis, Catherine; VanderWijngaart, Rob; Biswas, Rupak

    2004-01-01

    High order methods are frequently used in computational simulation for their high accuracy. An efficient way to avoid unnecessary computation in smooth regions of the solution is to use adaptive meshes which employ fine grids only in areas where they are needed. Nonconforming spectral elements allow the grid to be flexibly adjusted to satisfy the computational accuracy requirements. The method is suitable for computational simulations of unsteady problems with very disparate length scales or unsteady moving features, such as heat transfer, fluid dynamics or flame combustion. In this work, we select the Mark Element Method (MEM) to handle the non-conforming interfaces between elements. A new technique is introduced to efficiently implement MEM in 3-D nonconforming meshes. By introducing an "intermediate mortar", the proposed method decomposes the projection between 3-D elements and mortars into two steps. In each step, projection matrices derived in 2-D are used. The two-step method avoids explicitly forming/deriving large projection matrices for 3-D meshes, and also helps to simplify the implementation. This new technique can be used for both h- and p-type adaptation. This method is applied to an unsteady 3-D moving heat source problem. With our new MEM implementation, mesh adaptation is able to efficiently refine the grid near the heat source and coarsen the grid once the heat source passes. The savings in computational work resulting from the dynamic mesh adaptation is demonstrated by the reduction of the the number of elements used and CPU time spent. MEM and mesh adaptation, respectively, bring irregularity and dynamics to the computer memory access pattern. Hence, they provide a good way to gauge the performance of computer systems when running scientific applications whose memory access patterns are irregular and unpredictable. We select a 3-D moving heat source problem as the Unstructured Adaptive (UA) grid benchmark, a new component of the NAS Parallel

  2. 3D Finite Element Trajectory Code with Adaptive Meshing

    NASA Astrophysics Data System (ADS)

    Ives, Lawrence; Bui, Thuc; Vogler, William; Bauer, Andy; Shephard, Mark; Beal, Mark; Tran, Hien

    2004-11-01

    Beam Optics Analysis, a new, 3D charged particle program is available and in use for the design of complex, 3D electron guns and charged particle devices. The code reads files directly from most CAD and solid modeling programs, includes an intuitive Graphical User Interface (GUI), and a robust mesh generator that is fully automatic. Complex problems can be set up, and analysis initiated in minutes. The program includes a user-friendly post processor for displaying field and trajectory data using 3D plots and images. The electrostatic solver is based on the standard nodal finite element method. The magnetostatic field solver is based on the vector finite element method and is also called during the trajectory simulation process to solve for self magnetic fields. The user imports the geometry from essentially any commercial CAD program and uses the GUI to assign parameters (voltages, currents, dielectric constant) and designate emitters (including work function, emitter temperature, and number of trajectories). The the mesh is generated automatically and analysis is performed, including mesh adaptation to improve accuracy and optimize computational resources. This presentation will provide information on the basic structure of the code, its operation, and it's capabilities.

  3. Elemental concentration distribution in human fingernails - A 3D study

    NASA Astrophysics Data System (ADS)

    Pineda-Vargas, C. A.; Mars, J. A.; Gihwala, D.

    2012-02-01

    The verification of pathologies has normally been based on analysis of blood (serum and plasma), and physiological tissue. Recently, nails and in particular human fingernails have become an important medium for pathological studies, especially those of environmental origin. The analytical technique of PIXE has been used extensively in the analysis of industrial samples and human tissue specimens. The application of the analytical technique to nails has been mainly to bulk samples. In this study we use micro-PIXE and -RBS, as both complementary and supplementary, to determine the elemental concentration distribution of human fingernails of individuals. We report on the 3D quantitative elemental concentration distributions (QECDs) of various elements that include C, N and O as major elements (10-20%), P, S, Cl, K and Ca as minor elements (1-10%) and Fe, Mn, Zn, Ti, Na, Mg, Cu, Ni, Cr, Rb, Br, Sr and Se as trace elements (less than 1%). For PIXE and RBS the specimens were bombarded with a 3 MeV proton beam. To ascertain any correlations in the quantitative elemental concentration distributions, a linear traverse analysis was performed across the width of the nail. Elemental distribution correlations were also obtained.

  4. Shell Element Verification & Regression Problems for DYNA3D

    SciTech Connect

    Zywicz, E

    2008-02-01

    A series of quasi-static regression/verification problems were developed for the triangular and quadrilateral shell element formulations contained in Lawrence Livermore National Laboratory's explicit finite element program DYNA3D. Each regression problem imposes both displacement- and force-type boundary conditions to probe the five independent nodal degrees of freedom employed in the targeted formulation. When applicable, the finite element results are compared with small-strain linear-elastic closed-form reference solutions to verify select aspects of the formulations implementation. Although all problems in the suite depict the same geometry, material behavior, and loading conditions, each problem represents a unique combination of shell formulation, stabilization method, and integration rule. Collectively, the thirty-six new regression problems in the test suite cover nine different shell formulations, three hourglass stabilization methods, and three families of through-thickness integration rules.

  5. Magnetism In 3d Transition Metals at High Pressures

    SciTech Connect

    Iota, V

    2006-02-09

    This research project examined the changes in electronic and magnetic properties of transition metals and oxides under applied pressures, focusing on complex relationship between magnetism and phase stability in these correlated electron systems. As part of this LDRD project, we developed new measurement techniques and adapted synchrotron-based electronic and magnetic measurements for use in the diamond anvil cell. We have performed state-of-the-art X-ray spectroscopy experiments at the dedicated high-pressure beamline HP-CAT (Sector 16 Advanced Photon Source, Argonne National Laboratory), maintained in collaboration with of University of Nevada, Las Vegas and Geophysical Laboratory of The Carnegie Institution of Washington. Using these advanced measurements, we determined the evolution of the magnetic order in the ferromagnetic 3d transition metals (Fe, Co and Ni) under pressure, and found that at high densities, 3d band broadening results in diminished long range magnetic coupling. Our experiments have allowed us to paint a unified picture of the effects of pressure on the evolution of magnetic spin in 3d electron systems. The technical and scientific advances made during this LDRD project have been reported at a number of scientific meetings and conferences, and have been submitted for publication in technical journals. Both the technical advances and the physical understanding of correlated systems derived from this LDRD are being applied to research on the 4f and 5f electron systems under pressure.

  6. Finite element solver for 3-D compressible viscous flows

    NASA Technical Reports Server (NTRS)

    Reddy, K. C.; Reddy, J. N.

    1986-01-01

    The space shuttle main engine (SSME) has extremely complex internal flow structure. The geometry of the flow domain is three-dimensional with complicated topology. The flow is compressible, viscous, and turbulent with large gradients in flow quantities and regions of recirculations. The analysis of the flow field in SSME involves several tedious steps. One is the geometrical modeling of the particular zone of the SSME being studied. Accessing the geometry definition, digitalizing it, and developing surface interpolations suitable for an interior grid generator require considerable amount of manual labor. There are several types of grid generators available with some general-purpose finite element programs. An efficient and robust computational scheme for solving 3D Navier-Stokes equations has to be implemented. Post processing software has to be adapted to visualize and analyze the computed 3D flow field. The progress made in a project to develop software for the analysis of the flow is discussed. The technical approach to the development of the finite element scheme and the relaxation procedure are discussed. The three dimensional finite element code for the compressible Navier-Stokes equations is listed.

  7. Correlated electron pseudopotentials for 3d-transition metals

    SciTech Connect

    Trail, J. R. Needs, R. J.

    2015-02-14

    A recently published correlated electron pseudopotentials (CEPPs) method has been adapted for application to the 3d-transition metals, and to include relativistic effects. New CEPPs are reported for the atoms Sc − Fe, constructed from atomic quantum chemical calculations that include an accurate description of correlated electrons. Dissociation energies, molecular geometries, and zero-point vibrational energies of small molecules are compared with all electron results, with all quantities evaluated using coupled cluster singles doubles and triples calculations. The CEPPs give better results in the correlated-electron calculations than Hartree-Fock-based pseudopotentials available in the literature.

  8. 3D Chemical and Elemental Imaging by STXM Spectrotomography

    NASA Astrophysics Data System (ADS)

    Wang, J.; Hitchcock, A. P.; Karunakaran, C.; Prange, A.; Franz, B.; Harkness, T.; Lu, Y.; Obst, M.; Hormes, J.

    2011-09-01

    Spectrotomography based on the scanning transmission x-ray microscope (STXM) at the 10ID-1 spectromicroscopy beamline of the Canadian Light Source was used to study two selected unicellular microorganisms. Spatial distributions of sulphur globules, calcium, protein, and polysaccharide in sulphur-metabolizing bacteria (Allochromatium vinosum) were determined at the S 2p, C 1s, and Ca 2p edges. 3D chemical mapping showed that the sulphur globules are located inside the bacteria with a strong spatial correlation with calcium ions (it is most probably calcium carbonate from the medium; however, with STXM the distribution and localization in the cell can be made visible, which is very interesting for a biologist) and polysaccharide-rich polymers, suggesting an influence of the organic components on the formation of the sulphur and calcium deposits. A second study investigated copper accumulating in yeast cells (Saccharomyces cerevisiae) treated with copper sulphate. 3D elemental imaging at the Cu 2p edge showed that Cu(II) is reduced to Cu(I) on the yeast cell wall. A novel needle-like wet cell sample holder for STXM spectrotomography studies of fully hydrated samples is discussed.

  9. 3D Chemical and Elemental Imaging by STXM Spectrotomography

    SciTech Connect

    Wang, J.; Karunakaran, C.; Lu, Y.; Hormes, J.; Hitchcock, A. P.; Prange, A.; Franz, B.; Harkness, T.; Obst, M.

    2011-09-09

    Spectrotomography based on the scanning transmission x-ray microscope (STXM) at the 10ID-1 spectromicroscopy beamline of the Canadian Light Source was used to study two selected unicellular microorganisms. Spatial distributions of sulphur globules, calcium, protein, and polysaccharide in sulphur-metabolizing bacteria (Allochromatium vinosum) were determined at the S 2p, C 1s, and Ca 2p edges. 3D chemical mapping showed that the sulphur globules are located inside the bacteria with a strong spatial correlation with calcium ions (it is most probably calcium carbonate from the medium; however, with STXM the distribution and localization in the cell can be made visible, which is very interesting for a biologist) and polysaccharide-rich polymers, suggesting an influence of the organic components on the formation of the sulphur and calcium deposits. A second study investigated copper accumulating in yeast cells (Saccharomyces cerevisiae) treated with copper sulphate. 3D elemental imaging at the Cu 2p edge showed that Cu(II) is reduced to Cu(I) on the yeast cell wall. A novel needle-like wet cell sample holder for STXM spectrotomography studies of fully hydrated samples is discussed.

  10. Voltage controlled magnetism in 3d transitional metals

    NASA Astrophysics Data System (ADS)

    Wang, Weigang

    2015-03-01

    Despite having attracted much attention in multiferroic materials and diluted magnetic semiconductors, the impact of an electric field on the magnetic properties remains largely unknown in 3d transitional ferromagnets (FMs) until recent years. A great deal of effort has been focused on the voltage-controlled magnetic anisotropy (VCMA) effect where the modulation of anisotropy field is understood by the change of electron density among different d orbitals of FMs in the presence of an electric field. Here we demonstrate another approach to alter the magnetism by electrically controlling the oxidation state of the 3d FM at the FM/oxide interface. The thin FM film sandwiched between a heavy metal layer and a gate oxide can be reversibly changed from an optimally-oxidized state with a strong perpendicular magnetic anisotropy to a metallic state with an in-plane magnetic anisotropy, or to a fully-oxidized state with nearly zero magnetization, depending on the polarity and time duration of the applied electric fields. This is a voltage controlled magnetism (VCM) effect, where both the saturation magnetization and anisotropy field of the 3d FM layer can be simultaneously controlled by voltage in a non-volatile fashion. We will also discuss the impact of this VCM effect on magnetic tunnel junctions and spin Hall switching experiments. This work, in collaboration with C. Bi, Y.H. Liu, T. Newhouse-Illige, M. Xu, M. Rosales, J.W. Freeland, O. Mryasov, S. Zhang, and S.G.E. te Velthuis, was supported in part by NSF (ECCS-1310338) and by C-SPIN, one of six centers of STARnet, a Semiconductor Research Corporation program, sponsored by MARCO and DARPA.

  11. High pressure behavior of 3d transition metal carbonates

    NASA Astrophysics Data System (ADS)

    Farfan, G. A.; Wang, S.; Boulard, E.; Mao, W. L.

    2012-12-01

    Understanding the behavior of carbon-rich phases in Earth's lower mantle is critical for modeling the global carbon cycle since the lower mantle may be the major repository for carbon in our planet. We were interested in the behavior of carbonates containing 3d transition metals, which can exhibit unusual properties at extreme conditions. Thus, we studied siderite (FeCO3) and rhodochrosite (MnCO3) at high pressure using a diamond anvil cell coupled with Raman spectroscopy, X-ray diffraction (XRD) and X-ray emission spectroscopy. In siderite we observed a high to low spin transition and associated volume collapse at approximately 46 GPa which is consistent with previous reports. Our Raman data show that the C-O bonds soften when the Fe2+ volume collapses (Farfan et al, 2012). In contrast, our XES results indicate that the Mn2+ in rhodochrosite does not undergo a spin transition like siderite up to 50 GPa. We observed a new Raman peak emerging above 48 GPa, which is a similar pressure at which a new structure was found in a previous XRD study.

  12. 3D finite element modeling of sliding wear

    NASA Astrophysics Data System (ADS)

    Buentello Hernandez, Rodolfo G.

    Wear is defined as "the removal of material volume through some mechanical process between two surfaces". There are many mechanical situations that can induce wear and each can involve many wear mechanisms. This research focuses on the mechanical wear due to dry sliding between two surfaces. Currently there is a need to identify and compare materials that would endure sliding wear under severe conditions such as high velocities. The high costs associated with the field experimentation of systems subject to high-speed sliding, has prevented the collection of the necessary data required to fully characterize this phenomena. Simulating wear through Finite Elements (FE) would enable its prediction under different scenarios and would reduce experimentation costs. In the aerospace, automotive and weapon industries such a model can aid in material selection, design and/or testing of systems subjected to wear in bearings, gears, brakes, gun barrels, slippers, locomotive wheels, or even rocket test tracks. The 3D wear model presented in this dissertation allows one to reasonably predict high-speed sliding mechanical wear between two materials. The model predictions are reasonable, when compared against those measured on a sled slipper traveling over the Holloman High Speed Tests Track. This slipper traveled a distance of 5,816 meters in 8.14 seconds and reached a maximum velocity of 1,530 m/s.

  13. Stabilized finite elements for 3D reactive flows

    NASA Astrophysics Data System (ADS)

    Braack, M.; Richter, Th.

    2006-07-01

    Objective of this work is the numerical solution of chemically reacting flows in three dimensions described by detailed reaction mechanism. The contemplated problems include, e.g. burners with 3D geometry. Contrary to the usual operator splitting method the equations are treated fully coupled with a Newton solver. This leads to the necessity of the solution of large linear non-symmetric, indefinite systems. Due to the complexity of the regarded problems we combine a variety of numerical methods, as there are goal-oriented adaptive mesh refinement, a parallel multigrid solver for the linear systems and economical stabilization techniques for the stiff problems.By blocking the solution components for every ansatz function and applying special matrix structures for each block of degrees of freedom, we can significantly reduce the required memory effort without worsening the convergence. Considering the Galerkin formulation of the regarded problems this is established by using lumping of the mass matrix and the chemical source terms. However, this technique is not longer feasible for standard stabilized finite elements as for instance Galerkin least squares techniques or streamline diffusion. Those stabilized schemes are well established for Navier-Stokes flows but for reactive flows, they introduce many further couplings into the system compared to Galerkin formulations. In this work, we discuss this issue in connection with combustion in more detail and propose the local projection stabilization technique for reactive flows. Beside the robustness of the arising linear systems we are able to maintain the problem-adapted matrix structures presented above. Finally, we will present numerical results for the proposed methods. In particular, we simulate a methane burner with a detailed reaction system involving 15 chemical species and 84 elementary reactions.

  14. 3D Imaging of Transition Metals in the Zebrafish Embryo by X-ray Fluorescence Microtomography

    PubMed Central

    Bourassa, Daisy; Gleber, Sophie-Charlotte; Vogt, Stefan; Yi, Hong; Will, Fabian; Richter, Heiko; Shin, Chong Hyun; Fahrni, Christoph J.

    2014-01-01

    Synchrotron X-ray fluorescence (SXRF) microtomography has emerged as a powerful technique for the 3D visualization of the elemental distribution in biological samples. The mechanical stability, both of the instrument and the specimen, is paramount when acquiring tomographic projection series. By combining the progressive lowering of temperature method (PLT) with femtosecond laser sectioning, we were able to embed, excise, and preserve a zebrafish embryo at 24 hours post fertilization in an X-ray compatible, transparent resin for tomographic elemental imaging. Based on a data set comprised of 60 projections, acquired with a step size of 2 μm during 100 hours of beam time, we reconstructed the 3D distribution of zinc, iron, and copper using the iterative maximum likelihood expectation maximization (MLEM) reconstruction algorithm. The volumetric elemental maps, which entail over 124 million individual voxels for each transition metal, revealed distinct elemental distributions that could be correlated with characteristic anatomical features at this stage of embryonic development. PMID:24992831

  15. Vector algorithms for geometrically nonlinear 3D finite element analysis

    NASA Technical Reports Server (NTRS)

    Whitcomb, John D.

    1989-01-01

    Algorithms for geometrically nonlinear finite element analysis are presented which exploit the vector processing capability of the VPS-32, which is closely related to the CYBER 205. By manipulating vectors (which are long lists of numbers) rather than individual numbers, very high processing speeds are obtained. Long vector lengths are obtained without extensive replication or reordering by storage of intermediate results in strategic patterns at all stages of the computations. Comparisons of execution times with those from programs using either scalar or other vector programming techniques indicate that the algorithms presented are quite efficient.

  16. Finite Element Analysis of Mechanical Properties of 3D Four-directional Rectangular Braided Composites—Part 2: Validation of the 3D Finite Element Model

    NASA Astrophysics Data System (ADS)

    Li, Dian-Sen; Fang, Dai-Ning; Lu, Zi-Xing; Yang, Zhen-Yu; Jiang, Nan

    2010-08-01

    In the first part of the work, we have established a new parameterized three-dimensional (3D) finite element model (FEM) which precisely simulated the spatial configuration of the braiding yarns and considered the cross-section deformation as well as the surface contact relationship between the yarns. This paper presents a prediction of the effective elastic properties and the meso-scale mechanical response of 3D braided composites to verify the validation of the FEM. The effects of the braiding parameters on the mechanical properties are investigated in detail. By analyzing the deformation and stress nephogram of the model, a reasonable overall stress field is provided and the results well support the strength prediction. The results indicate it is convenient to predict all the elastic constants of 3D braided composites with different parameters simultaneously using the FEM. Moreover, the FEM can successfully predict the meso-scale mechanical response of 3D braided composites containing periodical structures.

  17. Magnetic and Lattice Interaction in 3d Transition Metal Compounds

    NASA Astrophysics Data System (ADS)

    Jassim, Ishmaeel Khalil

    Available from UMI in association with The British Library. The importance and nature of magnetic and lattice degrees of freedom and their interaction in transition metal magnets has been investigated. As an example of localised behaviour, Heusler alloys in which the magnetic moment was confined to Mn atoms were chosen, e.g. Pd_2MnIn. The manganese atoms are separated by more than 4.6A. By systematically changing Pd for either Ag or Au the electron concentration can be varied in a continuous manner. Dependent upon the electron concentration several different antiferromagnetic structures consistent with an fcc lattice are observed at low temperatures. The type of magnetic order gives rise to distinct lattice distortion characteristic of the magnetic symmetry. A wide range of bulk measurements was carried out to characterise the materials, e.g. X-ray, neutron diffraction, magnetic susceptibility and specific heat (using both pulse and continuous heating techniques). The magnetic structures were, in some instances, frustrated as may be expected for antiferromagnetism on an fcc lattice. As an example of itinerant behaviour the Fe-Ni system was chosen. rm Fe_{1 -x}Ni_ x alloy systems have long been of considerable interest since rm Fe_ {65}Ni_{35} shows an anomalously small thermal expansion below T_ {rm c}. Numerous experiments have been carried out to understand this phenomenon, the Invar effect. The effect is most pronounced close to the composition defining the phase boundary between the bcc and fcc structures. The interplay between the magnetic and lattice degrees of freedom were investigated on an atomic scale using inelastic polarised neutron scattering. The polarisation dependence of the magneto vibrational scattering of the one phonon cross-sections has been investigated as a continuous function of q throughout the Brillouin zone in the Invar alloy rm Fe_{65 }Ni_{35}, and in two other FeNi samples out side the Invar region. The magneto vibrational scattering is

  18. 3-D High-Lift Flow-Physics Experiment - Transition Measurements

    NASA Technical Reports Server (NTRS)

    McGinley, Catherine B.; Jenkins, Luther N.; Watson, Ralph D.; Bertelrud, Arild

    2005-01-01

    An analysis of the flow state on a trapezoidal wing model from the NASA 3-D High Lift Flow Physics Experiment is presented. The objective of the experiment was to characterize the flow over a non-proprietary semi-span three-element high-lift configuration to aid in assessing the state of the art in the computation of three-dimensional high-lift flows. Surface pressures and hot-film sensors are used to determine the flow conditions on the slat, main, and flap. The locations of the attachments lines and the values of the attachment line Reynolds number are estimated based on the model surface pressures. Data from the hot-films are used to determine if the flow is laminar, transitional, or turbulent by examining the hot-film time histories, statistics, and frequency spectra.

  19. Coupled 2D-3D finite element method for analysis of a skin panel with a discontinuous stiffener

    NASA Technical Reports Server (NTRS)

    Wang, J. T.; Lotts, C. G.; Davis, D. D., Jr.; Krishnamurthy, T.

    1992-01-01

    This paper describes a computationally efficient analysis method which was used to predict detailed stress states in a typical composite compression panel with a discontinuous hat stiffener. A global-local approach was used. The global model incorporated both 2D shell and 3D brick elements connected by newly developed transition elements. Most of the panel was modeled with 2D elements, while 3D elements were employed to model the stiffener flange and the adjacent skin. Both linear and geometrically nonlinear analyses were performed on the global model. The effect of geometric nonlinearity induced by the eccentric load path due to the discontinuous hat stiffener was significant. The local model used a fine mesh of 3D brick elements to model the region at the end of the stiffener. Boundary conditions of the local 3D model were obtained by spline interpolation of the nodal displacements from the global analysis. Detailed in-plane and through-the-thickness stresses were calculated in the flange-skin interface near the end of the stiffener.

  20. BOPACE 3-D (the Boeing Plastic Analysis Capability for 3-dimensional Solids Using Isoparametric Finite Elements)

    NASA Technical Reports Server (NTRS)

    Vos, R. G.; Straayer, J. W.

    1975-01-01

    The BOPACE 3-D is a finite element computer program, which provides a general family of three-dimensional isoparametric solid elements, and includes a new algorithm for improving the efficiency of the elastic-plastic-creep solution procedure. Theoretical, user, and programmer oriented sections are presented to describe the program.

  1. First principle study of AlX (X=3d, 4d, 5d elements and Lu) dimer.

    PubMed

    Ouyang, Yifang; Wang, Jianchuan; Hou, Yuhua; Zhong, Xiaping; Du, Yong; Feng, Yuanping

    2008-02-21

    The ground state equilibrium bond length, harmonic vibrational frequency, and dissociation energy of AlX (X=3d,4d,5d elements and Lu) dimers are investigated by density functional method B3LYP. The present results are in good agreement with the available experimental and other theoretical values except the dissociation energy of AlCr. The present calculations show that the late transition metal can combine strongly with aluminum compared with the former transition metal. The present calculation also indicates that it is more reasonable to replace La with Lu in the Periodic Table and that the bonding strengths of zinc, cadmium, and mercury with aluminum are very weak.

  2. Recipe for High Moment Materials with Rare-earth and 3d Transition Metal Composites.

    PubMed

    Autieri, Carmine; Kumar, P Anil; Walecki, Dirk; Webers, Samira; Gubbins, Mark A; Wende, Heiko; Sanyal, Biplab

    2016-01-01

    Materials with high volume magnetization are perpetually needed for the generation of sufficiently large magnetic fields by writer pole of magnetic hard disks, especially for achieving increased areal density in storage media. In search of suitable materials combinations for this purpose, we have employed density functional theory to predict the magnetic coupling between iron and gadolinium layers separated by one to several monolayers of 3d transition metals (Sc-Zn). We demonstrate that it is possible to find ferromagnetic coupling for many of them and in particular for the early transition metals giving rise to high moment. Cr and Mn are the only elements able to produce a significant ferromagnetic coupling for thicker spacer layers. We also present experimental results on two trilayer systems Fe/Sc/Gd and Fe/Mn/Gd. From the experiments, we confirm a ferromagnetic coupling between Fe and Gd across a 3 monolayers Sc spacer or a Mn spacer thicker than 1 monolayer. In addition, we observe a peculiar dependence of Fe/Gd magnetic coupling on the Mn spacer thickness. PMID:27381456

  3. Recipe for High Moment Materials with Rare-earth and 3d Transition Metal Composites

    NASA Astrophysics Data System (ADS)

    Autieri, Carmine; Kumar, P. Anil; Walecki, Dirk; Webers, Samira; Gubbins, Mark A.; Wende, Heiko; Sanyal, Biplab

    2016-07-01

    Materials with high volume magnetization are perpetually needed for the generation of sufficiently large magnetic fields by writer pole of magnetic hard disks, especially for achieving increased areal density in storage media. In search of suitable materials combinations for this purpose, we have employed density functional theory to predict the magnetic coupling between iron and gadolinium layers separated by one to several monolayers of 3d transition metals (Sc-Zn). We demonstrate that it is possible to find ferromagnetic coupling for many of them and in particular for the early transition metals giving rise to high moment. Cr and Mn are the only elements able to produce a significant ferromagnetic coupling for thicker spacer layers. We also present experimental results on two trilayer systems Fe/Sc/Gd and Fe/Mn/Gd. From the experiments, we confirm a ferromagnetic coupling between Fe and Gd across a 3 monolayers Sc spacer or a Mn spacer thicker than 1 monolayer. In addition, we observe a peculiar dependence of Fe/Gd magnetic coupling on the Mn spacer thickness.

  4. Recipe for High Moment Materials with Rare-earth and 3d Transition Metal Composites

    PubMed Central

    Autieri, Carmine; Kumar, P. Anil; Walecki, Dirk; Webers, Samira; Gubbins, Mark A.; Wende, Heiko; Sanyal, Biplab

    2016-01-01

    Materials with high volume magnetization are perpetually needed for the generation of sufficiently large magnetic fields by writer pole of magnetic hard disks, especially for achieving increased areal density in storage media. In search of suitable materials combinations for this purpose, we have employed density functional theory to predict the magnetic coupling between iron and gadolinium layers separated by one to several monolayers of 3d transition metals (Sc-Zn). We demonstrate that it is possible to find ferromagnetic coupling for many of them and in particular for the early transition metals giving rise to high moment. Cr and Mn are the only elements able to produce a significant ferromagnetic coupling for thicker spacer layers. We also present experimental results on two trilayer systems Fe/Sc/Gd and Fe/Mn/Gd. From the experiments, we confirm a ferromagnetic coupling between Fe and Gd across a 3 monolayers Sc spacer or a Mn spacer thicker than 1 monolayer. In addition, we observe a peculiar dependence of Fe/Gd magnetic coupling on the Mn spacer thickness. PMID:27381456

  5. 2D to 3D transition of polymeric carbon nitride nanosheets

    SciTech Connect

    Chamorro-Posada, Pedro; Vázquez-Cabo, José; Martín-Ramos, Pablo; Martín-Gil, Jesús; Navas-Gracia, Luis M.; Dante, Roberto C.

    2014-11-15

    The transition from a prevalent turbostratic arrangement with low planar interactions (2D) to an array of polymeric carbon nitride nanosheets with stronger interplanar interactions (3D), occurring for samples treated above 650 °C, was detected by terahertz-time domain spectroscopy (THz-TDS). The simulated 3D material made of stacks of shifted quasi planar sheets composed of zigzagged polymer ribbons, delivered a XRD simulated pattern in relatively good agreement with the experimental one. The 2D to 3D transition was also supported by the simulation of THz-TDS spectra obtained from quantum chemistry calculations, in which the same broad bands around 2 THz and 1.5 THz were found for 2D and 3D arrays, respectively. This transition was also in accordance with the tightening of the interplanar distance probably due to an interplanar π bond contribution, as evidenced also by a broad absorption around 2.6 eV in the UV–vis spectrum, which appeared in the sample treated at 650 °C, and increased in the sample treated at 700 °C. The band gap was calculated for 1D and 2D cases. The value of 3.374 eV for the 2D case is, within the model accuracy and precision, in a relative good agreement with the value of 3.055 eV obtained from the experimental results. - Graphical abstract: 2D lattice mode vibrations and structural changes correlated with the so called “2D to 3D transition”. - Highlights: • A 2D to 3D transition has been detected for polymeric carbon nitride. • THz-TDS allowed us to discover and detect the 2D to 3D transition of polymeric carbon nitride. • We propose a structure for polymeric carbon nitride confirming it with THz-TDS.

  6. A feasibility study of a 3-D finite element solution scheme for aeroengine duct acoustics

    NASA Technical Reports Server (NTRS)

    Abrahamson, A. L.

    1980-01-01

    The advantage from development of a 3-D model of aeroengine duct acoustics is the ability to analyze axial and circumferential liner segmentation simultaneously. The feasibility of a 3-D duct acoustics model was investigated using Galerkin or least squares element formulations combined with Gaussian elimination, successive over-relaxation, or conjugate gradient solution algorithms on conventional scalar computers and on a vector machine. A least squares element formulation combined with a conjugate gradient solver on a CDC Star vector computer initially appeared to have great promise, but severe difficulties were encountered with matrix ill-conditioning. These difficulties in conditioning rendered this technique impractical for realistic problems.

  7. Application of edge-based finite elements and vector ABCs in 3D scattering

    NASA Technical Reports Server (NTRS)

    Chatterjee, A.; Jin, J. M.; Volakis, John L.

    1992-01-01

    A finite element absorbing boundary condition (FE-ABC) solution of the scattering by arbitrary 3-D structures is considered. The computational domain is discretized using edge-based tetrahedral elements. In contrast to the node-based elements, edge elements can treat geometries with sharp edges, are divergence-less, and easily satisfy the field continuity condition across dielectric interfaces. They do, however, lead to a higher unknown count but this is balanced by the greater sparsity of the resulting finite element matrix. Thus, the computation time required to solve such a system iteratively with a given degree of accuracy is less than the traditional node-based approach. The purpose is to examine the derivation and performance of the ABC's when applied to 2-D and 3-D problems and to discuss the specifics of our FE-ABC implementation.

  8. Analytical 3-D p-element for quadrilateral plates—Part 1: Thick isotropic plate structures

    NASA Astrophysics Data System (ADS)

    Zhu, B.; Leung, A. Y. T.; Li, Q. S.; Lu, J. W. Z.; Zhang, X. C.

    2007-06-01

    An analytical three-dimensional (3-D) p-version element for the vibration analysis of arbitrary quadrilateral thick plates is presented. With the additional hierarchical shape functions and analytically integrated element matrices, the computed accuracy is considerably improved. The computed natural frequencies of cantilever and simply supported square plates show that the convergence rate of the present element is very fast with respect to the number of hierarchical terms and it can predict very accurate modes. The element is applicable to the free vibration analysis of quadrilateral, polygonal plates as well as 3-D space structures. The continuous wavelet transform (CWT) is applied for the identification of damping ratios. Based on the Rayleigh damping model, the damped vibration response is obtained. A simple experiment is performed to verify the predicted vibration responses. The results show that the proposed element is also efficient for the vibration response analysis of plates.

  9. Prediction of spin-dependent electronic structure in 3d-transition-metal doped antimonene

    NASA Astrophysics Data System (ADS)

    Yang, L. F.; Song, Y.; Mi, W. B.; Wang, X. C.

    2016-07-01

    We investigate the geometric structure and electronic and magnetic properties of 3d-transition-metal atom doped antimonene using spin-polarized first-principles calculations. Strong orbital hybridization exhibits between 3d-transition-metal and Sb atoms, where covalent bonds form in antimonene. A spin-polarized semiconducting state appears in Cr-doped antimonene, while half-metallic states appear by doping Ti, V, and Mn. These findings indicate that once combined with doping states, the bands of antimonene systems offer a variety of features. Specific dopants lead to half-metallic characters with high spin polarization that has potential application in spintronics.

  10. BEST3D user's manual: Boundary Element Solution Technology, 3-Dimensional Version 3.0

    NASA Technical Reports Server (NTRS)

    1991-01-01

    The theoretical basis and programming strategy utilized in the construction of the computer program BEST3D (boundary element solution technology - three dimensional) and detailed input instructions are provided for the use of the program. An extensive set of test cases and sample problems is included in the manual and is also available for distribution with the program. The BEST3D program was developed under the 3-D Inelastic Analysis Methods for Hot Section Components contract (NAS3-23697). The overall objective of this program was the development of new computer programs allowing more accurate and efficient three-dimensional thermal and stress analysis of hot section components, i.e., combustor liners, turbine blades, and turbine vanes. The BEST3D program allows both linear and nonlinear analysis of static and quasi-static elastic problems and transient dynamic analysis for elastic problems. Calculation of elastic natural frequencies and mode shapes is also provided.

  11. Finite element analysis of 3D elastic-plastic frictional contact problem for Cosserat materials

    NASA Astrophysics Data System (ADS)

    Zhang, S.; Xie, Z. Q.; Chen, B. S.; Zhang, H. W.

    2013-06-01

    The objective of this paper is to develop a finite element model for 3D elastic-plastic frictional contact problem of Cosserat materials. Because 3D elastic-plastic frictional contact problems belong to the unspecified boundary problems with nonlinearities in both material and geometric forms, a large number of calculations are needed to obtain numerical results with high accuracy. Based on the parametric variational principle and the corresponding quadratic programming method for numerical simulation of frictional contact problems, a finite element model is developed for 3D elastic-plastic frictional contact analysis of Cosserat materials. The problems are finally reduced to linear complementarity problems (LCP). Numerical examples show the feasibility and importance of the developed model for analyzing the contact problems of structures with materials which have micro-polar characteristics.

  12. The Use of Direct Solver in Vector Finite Element Modeling for Calculating 3-D Magnetotelluric Responses

    NASA Astrophysics Data System (ADS)

    Prihantoro, Rudy; Sutarno, Doddy; Nurhasan

    2016-08-01

    In this work, we seek numerical solution of 3-D Magnetotelluric (MT) using edge- based finite element method. This approach is a variant of standard finite element method and commonly referred as vector finite-element (VFE) method. Nonphysical solutions usually occurred when the solution is sought using standard finite element which is a node based element. Vector finite element attempt to overcome those nonphysical solutions by using the edges of the element as vector basis. The proposed approach on solving second order Maxwell differential equation of 3-D MT is using direct solver rather than iterative method. Therefore, divergence correction to accelerate the rate of convergence for its iterative solution is no longer needed. The utilization of direct solver has been verified previously for correctness by comparing the resulting solution to those given by analytical solution, as well as the solution come from the other numerical methods, for earth layered model, 2-D models and COMMEMI 3D-2 model. In this work, further verification resulted from recent comparison model of Dublin Test Model 1 (DTM1) is presented.

  13. The three-dimensional elemental distribution based on the surface topography by confocal 3D-XRF analysis

    NASA Astrophysics Data System (ADS)

    Yi, Longtao; Qin, Min; Wang, Kai; Lin, Xue; Peng, Shiqi; Sun, Tianxi; Liu, Zhiguo

    2016-09-01

    Confocal three-dimensional micro-X-ray fluorescence (3D-XRF) is a good surface analysis technology widely used to analyse elements and elemental distributions. However, it has rarely been applied to analyse surface topography and 3D elemental mapping in surface morphology. In this study, a surface adaptive algorithm using the progressive approximation method was designed to obtain surface topography. A series of 3D elemental mapping analyses in surface morphology were performed in laboratories to analyse painted pottery fragments from the Majiayao Culture (3300-2900 BC). To the best of our knowledge, for the first time, sample surface topography and 3D elemental mapping were simultaneously obtained. Besides, component and depth analyses were also performed using synchrotron radiation confocal 3D-XRF and tabletop confocal 3D-XRF, respectively. The depth profiles showed that the sample has a layered structure. The 3D elemental mapping showed that the red pigment, black pigment, and pottery coat contain a large amount of Fe, Mn, and Ca, respectively. From the 3D elemental mapping analyses at different depths, a 3D rendering was obtained, clearly showing the 3D distributions of the red pigment, black pigment, and pottery coat. Compared with conventional 3D scanning, this method is time-efficient for analysing 3D elemental distributions and hence especially suitable for samples with non-flat surfaces.

  14. Finite-element simulation of flanging in the deform 3D software package

    NASA Astrophysics Data System (ADS)

    Vostrov, V. N.; Kononov, P. V.

    2016-05-01

    The results of a finite element simulation of the rolling of cylindrical workpieces using the DEFORM 3D software package are presented. The curve of the limiting plasticity of L63 brass that corresponds to various schemes of the state of stress in a workpiece is plotted. The deformation paths of the characteristic regions in a rolled part are calculated.

  15. Finite Element Code For 3D-Hydraulic Fracture Propagation Equations (3-layer).

    1992-03-24

    HYFRACP3D is a finite element program for simulation of a pseudo three-dimensional fracture geometries with a two-dimensional planar solution. The model predicts the height, width and winglength over time for a hydraulic fracture propagating in a three-layered system of rocks with variable rock mechanics properties.

  16. Height-dependent transition from 3-D to 2-D turbulence in the hurricane boundary layer

    NASA Astrophysics Data System (ADS)

    Byrne, David; Zhang, Jun A.

    2013-04-01

    Here we show, from in situ aircraft measurements in the hurricane boundary layer, a height-dependent transition of the flow from 3-D to 2-D turbulence. This marks a fundamental change in the energy dynamics of the hurricane boundary layer due to the fact that in 3-D, energy flows downscale from larger to smaller scales, whereas in 2-D, it flows upscale, from smaller to larger scales. These results represent the first measurement of the 2-D upscale energy flux in the atmosphere and also the first to characterize the transition from 3-D to 2-D. It is shown that the large-scale parent vortex may gain energy directly from small scales in tropical cyclones.

  17. 3D finite element analysis of porous Ti-based alloy prostheses.

    PubMed

    Mircheski, Ile; Gradišar, Marko

    2016-11-01

    In this paper, novel designs of porous acetabular cups are created and tested with 3D finite element analysis (FEA). The aim is to develop a porous acetabular cup with low effective radial stiffness of the structure, which will be near to the architectural and mechanical behavior of the natural bone. For the realization of this research, a 3D-scanner technology was used for obtaining a 3D-CAD model of the pelvis bone, a 3D-CAD software for creating a porous acetabular cup, and a 3D-FEA software for virtual testing of a novel design of the porous acetabular cup. The results obtained from this research reveal that a porous acetabular cup from Ti-based alloys with 60 ± 5% porosity has the mechanical behavior and effective radial stiffness (Young's modulus in radial direction) that meet and exceed the required properties of the natural bone. The virtual testing with 3D-FEA of a novel design with porous structure during the very early stage of the design and the development of orthopedic implants, enables obtaining a new or improved biomedical implant for a relatively short time and reduced price.

  18. Finite Element Analysis of Thermo-Mechanical Properties of 3D Braided Composites

    NASA Astrophysics Data System (ADS)

    Jiang, Li-li; Xu, Guo-dong; Cheng, Su; Lu, Xia-mei; Zeng, Tao

    2014-04-01

    This paper presents a modified finite element model (FEM) to investigate the thermo-mechanical properties of three-dimensional (3D) braided composite. The effective coefficients of thermal expansion (CTE) and the meso-scale mechanical response of 3D braided composites are predicted. The effects of the braiding angle and fiber volume fraction on the effective CTE are evaluated. The results are compared to the experimental data available in the literature to demonstrate the accuracy and reliability of the present method. The tensile stress distributions of the representative volume element (RVE) are also outlined. It is found that the stress of the braiding yarn has a significant increase with temperature rise; on the other hand, the temperature change has an insignificant effect on the stress of the matrix. In addition, a rapid decrease in the tensile strength of 3D braided composites is observed with the increase in temperature. It is revealed that the thermal conditions have a significant effect on the strength of 3D braided composites. The present method provides an effective tool to predict the stresses of 3D braided composites under thermo-mechanical loading.

  19. 2D-3D hybrid stabilized finite element method for tsunami runup simulations

    NASA Astrophysics Data System (ADS)

    Takase, S.; Moriguchi, S.; Terada, K.; Kato, J.; Kyoya, T.; Kashiyama, K.; Kotani, T.

    2016-09-01

    This paper presents a two-dimensional (2D)-three-dimensional (3D) hybrid stabilized finite element method that enables us to predict a propagation process of tsunami generated in a hypocentral region, which ranges from offshore propagation to runup to urban areas, with high accuracy and relatively low computational costs. To be more specific, the 2D shallow water equation is employed to simulate the propagation of offshore waves, while the 3D Navier-Stokes equation is employed for the runup in urban areas. The stabilized finite element method is utilized for numerical simulations for both of the 2D and 3D domains that are independently discretized with unstructured meshes. The multi-point constraint and transmission methods are applied to satisfy the continuity of flow velocities and pressures at the interface between the resulting 2D and 3D meshes, since neither their spatial dimensions nor node arrangements are consistent. Numerical examples are presented to demonstrate the performance of the proposed hybrid method to simulate tsunami behavior, including offshore propagation and runup to urban areas, with substantially lower computation costs in comparison with full 3D computations.

  20. A Dielectric-Filled Waveguide Antenna Element for 3D Imaging Radar in High Temperature and Excessive Dust Conditions.

    PubMed

    Xu, Ding; Li, Zhiping; Chen, Xianzhong; Wang, Zhengpeng; Wu, Jianhua

    2016-08-22

    Three-dimensional information of the burden surface in high temperature and excessive dust industrial conditions has been previously hard to obtain. This paper presents a novel microstrip-fed dielectric-filled waveguide antenna element which is resistant to dust and high temperatures. A novel microstrip-to-dielectric-loaded waveguide transition was developed. A cylinder and cuboid composite structure was employed at the terminal of the antenna element, which improved the return loss performance and reduced the size. The proposed antenna element was easily integrated into a T-shape multiple-input multiple-output (MIMO) imaging radar system and tested in both the laboratory environment and real blast furnace environment. The measurement results show that the proposed antenna element works very well in industrial 3D imaging radar.

  1. A Dielectric-Filled Waveguide Antenna Element for 3D Imaging Radar in High Temperature and Excessive Dust Conditions.

    PubMed

    Xu, Ding; Li, Zhiping; Chen, Xianzhong; Wang, Zhengpeng; Wu, Jianhua

    2016-01-01

    Three-dimensional information of the burden surface in high temperature and excessive dust industrial conditions has been previously hard to obtain. This paper presents a novel microstrip-fed dielectric-filled waveguide antenna element which is resistant to dust and high temperatures. A novel microstrip-to-dielectric-loaded waveguide transition was developed. A cylinder and cuboid composite structure was employed at the terminal of the antenna element, which improved the return loss performance and reduced the size. The proposed antenna element was easily integrated into a T-shape multiple-input multiple-output (MIMO) imaging radar system and tested in both the laboratory environment and real blast furnace environment. The measurement results show that the proposed antenna element works very well in industrial 3D imaging radar. PMID:27556469

  2. A Dielectric-Filled Waveguide Antenna Element for 3D Imaging Radar in High Temperature and Excessive Dust Conditions

    PubMed Central

    Xu, Ding; Li, Zhiping; Chen, Xianzhong; Wang, Zhengpeng; Wu, Jianhua

    2016-01-01

    Three-dimensional information of the burden surface in high temperature and excessive dust industrial conditions has been previously hard to obtain. This paper presents a novel microstrip-fed dielectric-filled waveguide antenna element which is resistant to dust and high temperatures. A novel microstrip-to-dielectric-loaded waveguide transition was developed. A cylinder and cuboid composite structure was employed at the terminal of the antenna element, which improved the return loss performance and reduced the size. The proposed antenna element was easily integrated into a T-shape multiple-input multiple-output (MIMO) imaging radar system and tested in both the laboratory environment and real blast furnace environment. The measurement results show that the proposed antenna element works very well in industrial 3D imaging radar. PMID:27556469

  3. surf3d: A 3-D finite-element program for the analysis of surface and corner cracks in solids subjected to mode-1 loadings

    NASA Technical Reports Server (NTRS)

    Raju, I. S.; Newman, J. C., Jr.

    1993-01-01

    A computer program, surf3d, that uses the 3D finite-element method to calculate the stress-intensity factors for surface, corner, and embedded cracks in finite-thickness plates with and without circular holes, was developed. The cracks are assumed to be either elliptic or part eliptic in shape. The computer program uses eight-noded hexahedral elements to model the solid. The program uses a skyline storage and solver. The stress-intensity factors are evaluated using the force method, the crack-opening displacement method, and the 3-D virtual crack closure methods. In the manual the input to and the output of the surf3d program are described. This manual also demonstrates the use of the program and describes the calculation of the stress-intensity factors. Several examples with sample data files are included with the manual. To facilitate modeling of the user's crack configuration and loading, a companion program (a preprocessor program) that generates the data for the surf3d called gensurf was also developed. The gensurf program is a three dimensional mesh generator program that requires minimal input and that builds a complete data file for surf3d. The program surf3d is operational on Unix machines such as CRAY Y-MP, CRAY-2, and Convex C-220.

  4. Laboratory rotational ground state transitions of NH3D+ and CF+

    NASA Astrophysics Data System (ADS)

    Stoffels, A.; Kluge, L.; Schlemmer, S.; Brünken, S.

    2016-09-01

    Aims: This paper reports accurate laboratory frequencies of the rotational ground state transitions of two astronomically relevant molecular ions, NH3D+ and CF+. Methods: Spectra in the millimetre-wave band were recorded by the method of rotational state-selective attachment of He atoms to the molecular ions stored and cooled in a cryogenic ion trap held at 4 K. The lowest rotational transition in the A state (ortho state) of NH3D+ (JK = 10-00), and the two hyperfine components of the ground state transition of CF+ (J = 1-0) were measured with a relative precision better than 10-7. Results: For both target ions, the experimental transition frequencies agree with recent observations of the same lines in different astronomical environments. In the case of NH3D+ the high-accuracy laboratory measurements lend support to its tentative identification in the interstellar medium. For CF+ the experimentally determined hyperfine splitting confirms previous quantum-chemical calculations and the intrinsic spectroscopic nature of a double-peaked line profile observed in the J = 1-0 transition towards the Horsehead photon-dominated region (PDR).

  5. Application of 3D X-ray CT data sets to finite element analysis

    SciTech Connect

    Bossart, P.L.; Martz, H.E.; Brand, H.R.; Hollerbach, K.

    1995-08-31

    Finite Element Modeling (FEM) is becoming more important as industry drives toward concurrent engineering. A fundamental hindrance to fully exploiting the power of FEM is the human effort required to acquire complex part geometry, particularly as-built geometry, as a FEM mesh. Many Quantitative Non Destructive Evaluation (QNDE) techniques that produce three-dimensional (3D) data sets provide a substantial reduction in the effort required to apply FEM to as-built parts. This paper describes progress at LLNL on the application of 3D X-ray computed tomography (CT) data sets to more rapidly produce high-quality FEM meshes of complex, as-built geometries. Issues related to the volume segmentation of the 3D CT data as well as the use of this segmented data to tailor generic hexahedral FEM meshes to part specific geometries are discussed. The application of these techniques to FEM analysis in the medical field is reported here.

  6. Algorithms for Accurate and Fast Plotting of Contour Surfaces in 3D Using Hexahedral Elements

    NASA Astrophysics Data System (ADS)

    Singh, Chandan; Saini, Jaswinder Singh

    2016-07-01

    In the present study, Fast and accurate algorithms for the generation of contour surfaces in 3D are described using hexahedral elements which are popular in finite element analysis. The contour surfaces are described in the form of groups of boundaries of contour segments and their interior points are derived using the contour equation. The locations of contour boundaries and the interior points on contour surfaces are as accurate as the interpolation results obtained by hexahedral elements and thus there are no discrepancies between the analysis and visualization results.

  7. Spectroscopic investigation of the 3d 2D → nf 2F transitions in lithium

    NASA Astrophysics Data System (ADS)

    Shahzada, S.; Shah, M.; Haq, S. U.; Nawaz, M.; Ahmed, M.; Nadeem, Ali

    2016-05-01

    We report term energies and effective quantum numbers of the odd parity 3d 2D → nf 2F series of lithium using multi-step and multi-photon laser excitation schemes. The experiments were performed using three dye lasers simultaneously pumped by the second harmonic (532 nm) of a Q-switched Nd:YAG laser in conjunction with an atomic beam apparatus and thermionic diode ion detector. The first ionization potential of lithium has been determined as 43,487.13 ± 0.02 cm- 1 from the much extended 3d 2D → nf 2F (17 ≤ n ≤ 70) series. In addition, the oscillator strengths of the 3d 2D → nf 2F (15 ≤ n ≤ 48) transitions have been determined, showing a decreasing trend with the increase in principal quantum number n.

  8. Toward Verification of USM3D Extensions for Mixed Element Grids

    NASA Technical Reports Server (NTRS)

    Pandya, Mohagna J.; Frink, Neal T.; Ding, Ejiang; Parlette, Edward B.

    2013-01-01

    The unstructured tetrahedral grid cell-centered finite volume flow solver USM3D has been recently extended to handle mixed element grids composed of hexahedral, prismatic, pyramidal, and tetrahedral cells. Presently, two turbulence models, namely, baseline Spalart-Allmaras (SA) and Menter Shear Stress Transport (SST), support mixed element grids. This paper provides an overview of the various numerical discretization options available in the newly enhanced USM3D. Using the SA model, the flow solver extensions are verified on three two-dimensional test cases available on the Turbulence Modeling Resource website at the NASA Langley Research Center. The test cases are zero pressure gradient flat plate, planar shear, and bump-inchannel. The effect of cell topologies on the flow solution is also investigated using the planar shear case. Finally, the assessment of various cell and face gradient options is performed on the zero pressure gradient flat plate case.

  9. The 3D folding of metazoan genomes correlates with the association of similar repetitive elements

    PubMed Central

    Cournac, Axel; Koszul, Romain; Mozziconacci, Julien

    2016-01-01

    The potential roles of the numerous repetitive elements found in the genomes of multi-cellular organisms remain speculative. Several studies have suggested a role in stabilizing specific 3D genomic contacts. To test this hypothesis, we exploited inter-chromosomal contacts frequencies obtained from Hi-C experiments and show that the folding of the human, mouse and Drosophila genomes is associated with a significant co-localization of several specific repetitive elements, notably many elements of the SINE family. These repeats tend to be the oldest ones and are enriched in transcription factor binding sites. We propose that the co-localization of these repetitive elements may explain the global conservation of genome folding observed between homologous regions of the human and mouse genome. Taken together, these results support a contribution of specific repetitive elements in maintaining and/or reshaping genome architecture over evolutionary times. PMID:26609133

  10. ATHENA 3D: A finite element code for ultrasonic wave propagation

    NASA Astrophysics Data System (ADS)

    Rose, C.; Rupin, F.; Fouquet, T.; Chassignole, B.

    2014-04-01

    The understanding of wave propagation phenomena requires use of robust numerical models. 3D finite element (FE) models are generally prohibitively time consuming. However, advances in computing processor speed and memory allow them to be more and more competitive. In this context, EDF R&D developed the 3D version of the well-validated FE code ATHENA2D. The code is dedicated to the simulation of wave propagation in all kinds of elastic media and in particular, heterogeneous and anisotropic materials like welds. It is based on solving elastodynamic equations in the calculation zone expressed in terms of stress and particle velocities. The particularity of the code relies on the fact that the discretization of the calculation domain uses a Cartesian regular 3D mesh while the defect of complex geometry can be described using a separate (2D) mesh using the fictitious domains method. This allows combining the rapidity of regular meshes computation with the capability of modelling arbitrary shaped defects. Furthermore, the calculation domain is discretized with a quasi-explicit time evolution scheme. Thereby only local linear systems of small size have to be solved. The final step to reduce the computation time relies on the fact that ATHENA3D has been parallelized and adapted to the use of HPC resources. In this paper, the validation of the 3D FE model is discussed. A cross-validation of ATHENA 3D and CIVA is proposed for several inspection configurations. The performances in terms of calculation time are also presented in the cases of both local computer and computation cluster use.

  11. A 2-D Interface Element for Coupled Analysis of Independently Modeled 3-D Finite Element Subdomains

    NASA Technical Reports Server (NTRS)

    Kandil, Osama A.

    1998-01-01

    Over the past few years, the development of the interface technology has provided an analysis framework for embedding detailed finite element models within finite element models which are less refined. This development has enabled the use of cascading substructure domains without the constraint of coincident nodes along substructure boundaries. The approach used for the interface element is based on an alternate variational principle often used in deriving hybrid finite elements. The resulting system of equations exhibits a high degree of sparsity but gives rise to a non-positive definite system which causes difficulties with many of the equation solvers in general-purpose finite element codes. Hence the global system of equations is generally solved using, a decomposition procedure with pivoting. The research reported to-date for the interface element includes the one-dimensional line interface element and two-dimensional surface interface element. Several large-scale simulations, including geometrically nonlinear problems, have been reported using the one-dimensional interface element technology; however, only limited applications are available for the surface interface element. In the applications reported to-date, the geometry of the interfaced domains exactly match each other even though the spatial discretization within each domain may be different. As such, the spatial modeling of each domain, the interface elements and the assembled system is still laborious. The present research is focused on developing a rapid modeling procedure based on a parametric interface representation of independently defined subdomains which are also independently discretized.

  12. Extended Moment Formation in Monolayer WS2 Doped with 3d Transition-Metals.

    PubMed

    Singh, Nirpendra; Schwingenschlögl, Udo

    2016-09-14

    First-principles calculations with onsite Coulomb interaction and spin-orbit coupling are used to investigate the electronic structure of monolayer WS2 doped substitutionally with 3d transition-metals. While neither W vacancies nor strain induce spin polarization, we demonstrate an unprecedented tendency to extended moment formation under doping. The extended magnetic moments are characterized by dopant-specific spin density patterns with rich structural features involving the nearest neighbor W and S atoms. PMID:27571717

  13. A theoretical study of the structure and stability of borohydride on 3d transition metals

    NASA Astrophysics Data System (ADS)

    Arevalo, Ryan Lacdao; Escaño, Mary Clare Sison; Gyenge, Elod; Kasai, Hideaki

    2012-12-01

    The adsorption of borohydride on 3d transition metals (Cr, Mn, Fe, Co, Ni and Cu) was studied using first principles calculations within spin-polarized density functional theory. Magnetic effect on the stability of borohydride is noted. Molecular adsorption is favorable on Co, Ni and Cu, which is characterized by the strong s-dzz hybridization of the adsorbate-substrate states. Dissociated adsorption structure yielding one or two H adatom fragments on the surface is observed for Cr, Mn and Fe.

  14. Isoparametric 3-D Finite Element Mesh Generation Using Interactive Computer Graphics

    NASA Technical Reports Server (NTRS)

    Kayrak, C.; Ozsoy, T.

    1985-01-01

    An isoparametric 3-D finite element mesh generator was developed with direct interface to an interactive geometric modeler program called POLYGON. POLYGON defines the model geometry in terms of boundaries and mesh regions for the mesh generator. The mesh generator controls the mesh flow through the 2-dimensional spans of regions by using the topological data and defines the connectivity between regions. The program is menu driven and the user has a control of element density and biasing through the spans and can also apply boundary conditions, loads interactively.

  15. Deconfinement Phase Transition in a 3D Nonlocal U(1) Lattice Gauge Theory

    SciTech Connect

    Arakawa, Gaku; Ichinose, Ikuo; Matsui, Tetsuo; Sakakibara, Kazuhiko

    2005-06-03

    We introduce a 3D compact U(1) lattice gauge theory having nonlocal interactions in the temporal direction, and study its phase structure. The model is relevant for the compact QED{sub 3} and strongly correlated electron systems like the t-J model of cuprates. For a power-law decaying long-range interaction, which simulates the effect of gapless matter fields, a second-order phase transition takes place separating the confinement and deconfinement phases. For an exponentially decaying interaction simulating matter fields with gaps, the system exhibits no signals of a second-order transition.

  16. Electric-dipole allowed and intercombination transitions among the 3d{sup 5}, 3d{sup 4}4s and 3d{sup 4}4p levels of Fe IV

    SciTech Connect

    Deb, Narayan C.; Hibbert, Alan

    2010-07-15

    Oscillator strengths and transition rates for the electric-dipole (E1) allowed and intercombination transitions among 3d{sup 5}, 3d{sup 4}4s and 3d{sup 4}4p levels of Fe IV are calculated using the CIV3 code of Hibbert and coworkers. Using the Hartree-Fock functions up to 3d orbitals we have also optimized 4s, 4p, 4d, 4f, 5s, 5p and 5d orbitals of which 4s and 4p are taken to be spectroscopic and the remaining orbitals represent corrections to the spectroscopic orbitals or the correlation effects. The J-dependent levels of 108 LS states are included in the calculation and the relativistic effects are accounted for via the Breit-Pauli operator. Configurations are chosen in two steps: (a) two promotions were allowed from the 3p, 3d, 4s and 4p subshells, using all the orbitals; and (b) selective promotions from the 3s subshell are included, but only to the 3s and 4s orbitals. The ab initio fine-structure levels are then fine tuned to reproduce observed energy levels as closely as possible, and the resulting wavefunctions are used to calculate oscillator strengths and transition rates for all possible E1 transitions. For many of these transitions, the present results show good agreement between the length and velocity forms while for some transitions, some large disagreements are found with other available results. The complete list of weighted oscillator strengths, transition rates, and line strengths for transitions among the fine structure levels of the three lowest configurations are presented in ascending order of wavelength.

  17. Content-Adaptive Finite Element Mesh Generation of 3-D Complex MR Volumes for Bioelectromagnetic Problems.

    PubMed

    Lee, W; Kim, T-S; Cho, M; Lee, S

    2005-01-01

    In studying bioelectromagnetic problems, finite element method offers several advantages over other conventional methods such as boundary element method. It allows truly volumetric analysis and incorporation of material properties such as anisotropy. Mesh generation is the first requirement in the finite element analysis and there are many different approaches in mesh generation. However conventional approaches offered by commercial packages and various algorithms do not generate content-adaptive meshes, resulting in numerous elements in the smaller volume regions, thereby increasing computational load and demand. In this work, we present an improved content-adaptive mesh generation scheme that is efficient and fast along with options to change the contents of meshes. For demonstration, mesh models of the head from a volume MRI are presented in 2-D and 3-D.

  18. Transitions of the 3D medial axis under a one-parameter family of deformations.

    PubMed

    Giblin, Peter J; Kimia, Benjamin B; Pollitt, Anthony J

    2009-05-01

    The instabilities of the medial axis of a shape under deformations have long been recognized as a major obstacle to its use in recognition and other applications. These instabilities, or transitions, occur when the structure of the medial axis graph changes abruptly under deformations of shape. The recent classification of these transitions in 2D for the medial axis and for the shock graph was a key factor in the development of an object recognition system where the classified instabilities were utilized to represent deformation paths. The classification of generic transitions of the 3D medial axis could likewise potentially lead to a similar representation in 3D. In this paper, these transitions are classified by examining the order of contact of spheres with the surface, leading to an enumeration of possible transitions which are then examined on a case-by-case basis. Some cases are ruled out as never occurring in any family of deformations, while others are shown to be nongeneric in a one-parameter family of deformations. Finally, the remaining cases are shown to be viable by developing a specific example for each. Our work is inspired by that of Bogaevsky, who obtained the transitions as part of an investigation of viscosity solutions of Hamilton-Jacobi equations. Our contribution is to give a more down-to-earth approach, bringing this work to the attention of the computer vision community, and to provide explicit constructions for the various transitions using simple surfaces. We believe that the classification of these transitions is vital to the successful regularization of the medial axis in its use in real applications. PMID:19299863

  19. OPTIMIZATION OF 3-D IMAGE-GUIDED NEAR INFRARED SPECTROSCOPY USING BOUNDARY ELEMENT METHOD

    PubMed Central

    Srinivasan, Subhadra; Carpenter, Colin; Pogue, Brian W.; Paulsen, Keith D.

    2010-01-01

    Multimodality imaging systems combining optical techniques with MRI/CT provide high-resolution functional characterization of tissue by imaging molecular and vascular biomarkers. To optimize these hybrid systems for clinical use, faster and automatable algorithms are required for 3-D imaging. Towards this end, a boundary element model was used to incorporate tissue boundaries from MRI/CT into image formation process. This method uses surface rendering to describe light propagation in 3-D using diffusion equation. Parallel computing provided speedup of up to 54% in time of computation. Simulations showed that location of NIRS probe was crucial for quantitatively accurate estimation of tumor response. A change of up to 61% was seen between cycles 1 and 3 in monitoring tissue response to neoadjuvant chemotherapy. PMID:20523751

  20. Finite volume and finite element methods applied to 3D laminar and turbulent channel flows

    SciTech Connect

    Louda, Petr; Příhoda, Jaromír; Sváček, Petr; Kozel, Karel

    2014-12-10

    The work deals with numerical simulations of incompressible flow in channels with rectangular cross section. The rectangular cross section itself leads to development of various secondary flow patterns, where accuracy of simulation is influenced by numerical viscosity of the scheme and by turbulence modeling. In this work some developments of stabilized finite element method are presented. Its results are compared with those of an implicit finite volume method also described, in laminar and turbulent flows. It is shown that numerical viscosity can cause errors of same magnitude as different turbulence models. The finite volume method is also applied to 3D turbulent flow around backward facing step and good agreement with 3D experimental results is obtained.

  1. Justification for a 2D versus 3D fingertip finite element model during static contact simulations.

    PubMed

    Harih, Gregor; Tada, Mitsunori; Dolšak, Bojan

    2016-10-01

    The biomechanical response of a human hand during contact with various products has not been investigated in details yet. It has been shown that excessive contact pressure on the soft tissue can result in discomfort, pain and also cumulative traumatic disorders. This manuscript explores the benefits and limitations of a simplified two-dimensional vs. an anatomically correct three-dimensional finite element model of a human fingertip. Most authors still use 2D FE fingertip models due to their simplicity and reduced computational costs. However we show that an anatomically correct 3D FE fingertip model can provide additional insight into the biomechanical behaviour. The use of 2D fingertip FE models is justified when observing peak contact pressure values as well as displacement during the contact for the given studied cross-section. On the other hand, an anatomically correct 3D FE fingertip model provides a contact pressure distribution, which reflects the fingertip's anatomy.

  2. On 3-D inelastic analysis methods for hot section components. Volume 1: Special finite element models

    NASA Technical Reports Server (NTRS)

    Nakazawa, S.

    1988-01-01

    This annual status report presents the results of work performed during the fourth year of the 3-D Inelastic Analysis Methods for Hot Section Components program (NASA Contract NAS3-23697). The objective of the program is to produce a series of new computer codes permitting more accurate and efficient 3-D analysis of selected hot section components, i.e., combustor liners, turbine blades and turbine vanes. The computer codes embody a progression of math models and are streamlined to take advantage of geometrical features, loading conditions, and forms of material response that distinguish each group of selected components. Volume 1 of this report discusses the special finite element models developed during the fourth year of the contract.

  3. Improved Convergence and Robustness of USM3D Solutions on Mixed Element Grids (Invited)

    NASA Technical Reports Server (NTRS)

    Pandya, Mohagna J.; Diskin, Boris; Thomas, James L.; Frink, Neal T.

    2015-01-01

    Several improvements to the mixed-element USM3D discretization and defect-correction schemes have been made. A new methodology for nonlinear iterations, called the Hierarchical Adaptive Nonlinear Iteration Scheme (HANIS), has been developed and implemented. It provides two additional hierarchies around a simple and approximate preconditioner of USM3D. The hierarchies are a matrix-free linear solver for the exact linearization of Reynolds-averaged Navier Stokes (RANS) equations and a nonlinear control of the solution update. Two variants of the new methodology are assessed on four benchmark cases, namely, a zero-pressure gradient flat plate, a bump-in-channel configuration, the NACA 0012 airfoil, and a NASA Common Research Model configuration. The new methodology provides a convergence acceleration factor of 1.4 to 13 over the baseline solver technology.

  4. Design and verification of diffractive optical elements for speckle generation of 3-D range sensors

    NASA Astrophysics Data System (ADS)

    Du, Pei-Qin; Shih, Hsi-Fu; Chen, Jenq-Shyong; Wang, Yi-Shiang

    2016-09-01

    The optical projection using speckles is one of the structured light methods that have been applied to three-dimensional (3-D) range sensors. This paper investigates the design and fabrication of diffractive optical elements (DOEs) for generating the light field with uniformly distributed speckles. Based on the principles of computer generated holograms, the iterative Fourier transform algorithm was adopted for the DOE design. It was used to calculate the phase map for diffracting the incident laser beam into a goal pattern with distributed speckles. Four patterns were designed in the study. Their phase maps were first examined by a spatial light modulator and then fabricated on glass substrates by microfabrication processes. Finally, the diffraction characteristics of the fabricated devices were verified. The experimental results show that the proposed methods are applicable to the DOE design of 3-D range sensors. Furthermore, any expected diffraction area and speckle density could be possibly achieved according to the relations presented in the paper.

  5. Spectral Element Modeling of 3D Site Effects in the Alpine Valley of Grenoble, France.

    NASA Astrophysics Data System (ADS)

    Chaljub, E.; Cornou, C.; Gueguen, P.; Causse, M.; Komatitsch, D.

    2004-12-01

    Sitting on top of a 3D Y-shaped basin filled mostly with late quaternary deposits, the city of Grenoble (French Alps) is subject to strong amplification of seismic motion (see the SISMOVALP web site). In order to assess the magnitude and 3D complexity of these site effects, we propose a spectral element modeling approach previously applied to the prediction of strong ground motion in the Los Angeles sedimentary basin (Komatitstch et al., 2004). The spectral element method naturally accounts for depth variations of the free surface and of internal interfaces, such as the contact between the sediments and the bedrock. It is also well suited to model the propagation of surface waves generated at the basin edges. The 3D spectral element mesh honors the stiff surface topography of the mountains surrounding the city, as well as the bedrock depth obtained from extensive gravimetric measurements. In the basin, we use a generic 1D velocity model derived from geophysical measurements performed in a deep borehole that reached the substratum at 550 m depth in 1999. Results and comparison to data are shown in the time and frequency domain for small-size (Mw=2.5 and Mw=3.5) local events recorded in the past years. Then, a Mw=5.5 strike-slip event is simulated on the eastern border of the basin along the Belledonne fault, and the results are compared to those obtained by the method of Empirical Green Functions. References: http://www-lgit.obs.ujf-grenoble.fr/sismovalp/ Simulations of ground motion in the Los Angeles basin based upon the spectral- element method, Dimitri Komatitsch, Qinya Liu, Jeroen Tromp, Peter Süss, Christiane Stidham and John H. Shaw, Bulletin of the Seismological Society of America, vol. 94, p 187-206 (2004).

  6. Signatures of topological phase transition in 3 d topological insulators from dynamical axion response

    NASA Astrophysics Data System (ADS)

    Makhfudz, Imam

    2016-04-01

    Axion electrodynamics, first proposed in the context of particle physics, manifests itself in condensed matter physics in the topological field theory description of 3 d topological insulators and gives rise to magnetoelectric effect, where applying magnetic (electric) field B (E ) induces polarization (magnetization) p (m ) . We use linear response theory to study the associated topological current using the Fu-Kane-Mele model of 3 d topological insulators in the presence of time-dependent uniform weak magnetic field. By computing the dynamical current susceptibility χij jpjp(ω ) , we discover from its static limit an `order parameter' of the topological phase transition between weak topological (or ordinary) insulator and strong topological insulator, found to be continuous. The χij jpjp(ω ) shows a sign-changing singularity at a critical frequency with suppressed strength in the topological insulating state. Our results can be verified in current noise experiment on 3 d TI candidate materials for the detection of such topological phase transition.

  7. NIKE3D: an implicit, finite-deformation, finite element code for analyzing the static and dynamic response of three-dimensional solids

    SciTech Connect

    Hallquist, J.O.

    1981-01-01

    A user's manual is provided for NIKE3D, a fully implicit three-dimensional finite element code for analyzing the large deformation static and dynamic response of inelastic solids. A contact-impact algorithm permits gaps and sliding along material interfaces. By a specialization of this algorithm, such interfaces can be rigidly tied to admit variable zoning without the need of transition regions. Spatial discretization is achieved by the use of 8-node constant pressure solid elements. Bandwidth minimization is optional. Post-processors for NIKE3D include GRAPE for plotting deformed shapes and stress contours and DYNAP for plotting time histories.

  8. 3D elemental sensitive imaging using transmission X-ray microscopy.

    PubMed

    Liu, Yijin; Meirer, Florian; Wang, Junyue; Requena, Guillermo; Williams, Phillip; Nelson, Johanna; Mehta, Apurva; Andrews, Joy C; Pianetta, Piero

    2012-09-01

    Determination of the heterogeneous distribution of metals in alloy/battery/catalyst and biological materials is critical to fully characterize and/or evaluate the functionality of the materials. Using synchrotron-based transmission x-ray microscopy (TXM), it is now feasible to perform nanoscale-resolution imaging over a wide X-ray energy range covering the absorption edges of many elements; combining elemental sensitive imaging with determination of sample morphology. We present an efficient and reliable methodology to perform 3D elemental sensitive imaging with excellent sample penetration (tens of microns) using hard X-ray TXM. A sample of an Al-Si piston alloy is used to demonstrate the capability of the proposed method. PMID:22349401

  9. A least-squares finite element method for 3D incompressible Navier-Stokes equations

    NASA Technical Reports Server (NTRS)

    Jiang, Bo-Nan; Lin, T. L.; Hou, Lin-Jun; Povinelli, Louis A.

    1993-01-01

    The least-squares finite element method (LSFEM) based on the velocity-pressure-vorticity formulation is applied to three-dimensional steady incompressible Navier-Stokes problems. This method can accommodate equal-order interpolations, and results in symmetric, positive definite algebraic system. An additional compatibility equation, i.e., the divergence of vorticity vector should be zero, is included to make the first-order system elliptic. The Newton's method is employed to linearize the partial differential equations, the LSFEM is used to obtain discretized equations, and the system of algebraic equations is solved using the Jacobi preconditioned conjugate gradient method which avoids formation of either element or global matrices (matrix-free) to achieve high efficiency. The flow in a half of 3D cubic cavity is calculated at Re = 100, 400, and 1,000 with 50 x 52 x 25 trilinear elements. The Taylor-Gortler-like vortices are observed at Re = 1,000.

  10. 3D elemental sensitive imaging using transmission X-ray microscopy.

    PubMed

    Liu, Yijin; Meirer, Florian; Wang, Junyue; Requena, Guillermo; Williams, Phillip; Nelson, Johanna; Mehta, Apurva; Andrews, Joy C; Pianetta, Piero

    2012-09-01

    Determination of the heterogeneous distribution of metals in alloy/battery/catalyst and biological materials is critical to fully characterize and/or evaluate the functionality of the materials. Using synchrotron-based transmission x-ray microscopy (TXM), it is now feasible to perform nanoscale-resolution imaging over a wide X-ray energy range covering the absorption edges of many elements; combining elemental sensitive imaging with determination of sample morphology. We present an efficient and reliable methodology to perform 3D elemental sensitive imaging with excellent sample penetration (tens of microns) using hard X-ray TXM. A sample of an Al-Si piston alloy is used to demonstrate the capability of the proposed method.

  11. Regional Gastrointestinal Transit Times in Patients With Carcinoid Diarrhea: Assessment With the Novel 3D-Transit System

    PubMed Central

    Gregersen, Tine; Haase, Anne-Mette; Schlageter, Vincent; Gronbaek, Henning; Krogh, Klaus

    2015-01-01

    Background/Aims The paucity of knowledge regarding gastrointestinal motility in patients with neuroendocrine tumors and carcinoid diarrhea restricts targeted treatment. 3D-Transit is a novel, minimally invasive, ambulatory method for description of gastrointestinal motility. The system has not yet been evaluated in any group of patients. We aimed to test the performance of 3D-Transit in patients with carcinoid diarrhea and to compare the patients’ regional gastrointestinal transit times (GITT) and colonic motility patterns with those of healthy subjects. Methods Fifteen healthy volunteers and seven patients with neuroendocrine tumor and at least 3 bowel movements per day were investigated with 3D-Transit and standard radiopaque markers. Results Total GITT assessed with 3D-Transit and radiopaque markers were well correlated (Spearman’s rho = 0.64, P = 0.002). Median total GITT was 12.5 (range: 8.5–47.2) hours in patients versus 25.1 (range: 13.1–142.3) hours in healthy (P = 0.007). There was no difference in gastric emptying (P = 0.778). Median small intestinal transit time was 3.8 (range: 1.4–5.5) hours in patients versus 4.4 (range: 1.8–7.2) hours in healthy subjects (P = 0.044). Median colorectal transit time was 5.2 (range: 2.9–40.1) hours in patients versus 18.1 (range: 5.0–134.0) hours in healthy subjects (P = 0.012). Median frequency of pansegmental colonic movements was 0.45 (range: 0.03–1.02) per hour in patients and 0.07 (range: 0–0.61) per hour in healthy subjects (P = 0.045). Conclusions Three-dimensional Transit allows assessment of regional GITT in patients with diarrhea. Patients with carcinoid diarrhea have faster than normal gastrointestinal transit due to faster small intestinal and colorectal transit times. The latter is caused by an increased frequency of pansegmental colonic movements. PMID:26130638

  12. Local electronic structure and magnetic properties of 3d transition metal doped GaAs

    NASA Astrophysics Data System (ADS)

    Lin, He; Duan, Haiming

    2008-05-01

    The local electronic structure and magnetic properties of GaAs doped with 3d transition metal (Sc, Ti, V, Cr, Mn, Fe, Co, Ni) were studied by using discrete variational method (DVM) based on density functional theory. The calculated result indicated that the magnetic moment of transition metal increases first and then decreases, and reaches the maximum value when Mn is doped into GaAs. In the case of Mn concentration of 1.4%, the magnetic moment of Mn is in good agreement with the experimental result. The coupling between impure atoms in the system with two impure atoms was found to have obvious variation. For different transition metal, the coupling between the impure atom and the nearest neighbor As also has different variation.

  13. Automatic procedure for realistic 3D finite element modelling of human brain for bioelectromagnetic computations

    NASA Astrophysics Data System (ADS)

    Aristovich, K. Y.; Khan, S. H.

    2010-07-01

    Realistic computer modelling of biological objects requires building of very accurate and realistic computer models based on geometric and material data, type, and accuracy of numerical analyses. This paper presents some of the automatic tools and algorithms that were used to build accurate and realistic 3D finite element (FE) model of whole-brain. These models were used to solve the forward problem in magnetic field tomography (MFT) based on Magnetoencephalography (MEG). The forward problem involves modelling and computation of magnetic fields produced by human brain during cognitive processing. The geometric parameters of the model were obtained from accurate Magnetic Resonance Imaging (MRI) data and the material properties - from those obtained from Diffusion Tensor MRI (DTMRI). The 3D FE models of the brain built using this approach has been shown to be very accurate in terms of both geometric and material properties. The model is stored on the computer in Computer-Aided Parametrical Design (CAD) format. This allows the model to be used in a wide a range of methods of analysis, such as finite element method (FEM), Boundary Element Method (BEM), Monte-Carlo Simulations, etc. The generic model building approach presented here could be used for accurate and realistic modelling of human brain and many other biological objects.

  14. A modular numerical method for implicit 0D/3D coupling in cardiovascular finite element simulations

    NASA Astrophysics Data System (ADS)

    Moghadam, Mahdi Esmaily; Vignon-Clementel, Irene E.; Figliola, Richard; Marsden, Alison L.; Modeling Of Congenital Hearts Alliance (Mocha) Investigators

    2013-07-01

    Implementation of boundary conditions in cardiovascular simulations poses numerical challenges due to the complex dynamic behavior of the circulatory system. The use of elaborate closed-loop lumped parameter network (LPN) models of the heart and the circulatory system as boundary conditions for computational fluid dynamics (CFD) simulations can provide valuable global dynamic information, particularly for patient specific simulations. In this paper, the necessary formulation for coupling an arbitrary LPN to a finite element Navier-Stokes solver is presented. A circuit analogy closed-loop LPN is solved numerically, and pressure and flow information is iteratively passed between the 0D and 3D domains at interface boundaries, resulting in a time-implicit scheme. For Neumann boundaries, an implicit method, regardless of the LPN, is presented to achieve the desired stability and convergence properties. Numerical procedures for passing flow and pressure information between the 0D and 3D domains are described, and implicit, semi-implicit, and explicit quasi-Newton formulations are compared. The issue of divergence in the presence of backflow is addressed via a stabilized boundary formulation. The requirements for coupling Dirichlet boundary conditions are also discussed and this approach is compared in detail to that of the Neumann coupled boundaries. Having the option to select between Dirichlet and Neumann coupled boundary conditions increases the flexibility of current framework by allowing a wide range of components to be used at the 3D-0D interface.

  15. Mimicking Natural Laminar to Turbulent Flow Transition: A Systematic CFD Study Using PAB3D

    NASA Technical Reports Server (NTRS)

    Pao, S. Paul; Abdol-Hamid, Khaled S.

    2005-01-01

    For applied aerodynamic computations using a general purpose Navier-Stokes code, the common practice of treating laminar to turbulent flow transition over a non-slip surface is somewhat arbitrary by either treating the entire flow as turbulent or forcing the flow to undergo transition at given trip locations in the computational domain. In this study, the possibility of using the PAB3D code, standard k-epsilon turbulence model, and the Girimaji explicit algebraic stresses model to mimic natural laminar to turbulent flow transition was explored. The sensitivity of flow transition with respect to two limiters in the standard k-epsilon turbulence model was examined using a flat plate and a 6:1 aspect ratio prolate spheroid for our computations. For the flat plate, a systematic dependence of transition Reynolds number on background turbulence intensity was found. For the prolate spheroid, the transition patterns in the three-dimensional boundary layer at different flow conditions were sensitive to the free stream turbulence viscosity limit, the reference Reynolds number and the angle of attack, but not to background turbulence intensity below a certain threshold value. The computed results showed encouraging agreements with the experimental measurements at the corresponding geometry and flow conditions.

  16. Finite Element Analysis of Meniscal Anatomical 3D Scaffolds: Implications for Tissue Engineering

    PubMed Central

    Moroni, L; Lambers, F.M; Wilson, W; van Donkelaar, C.C; de Wijn, JR; Huiskesb, R; van Blitterswijk, C.A

    2007-01-01

    Solid Free-Form Fabrication (SFF) technologies allow the fabrication of anatomical 3D scaffolds from computer tomography (CT) or magnetic resonance imaging (MRI) patients’ dataset. These structures can be designed and fabricated with a variable, interconnected and accessible porous network, resulting in modulable mechanical properties, permeability, and architecture that can be tailored to mimic a specific tissue to replace or regenerate. In this study, we evaluated whether anatomical meniscal 3D scaffolds with matching mechanical properties and architecture are beneficial for meniscus replacement as compared to meniscectomy. After acquiring CT and MRI of porcine menisci, 3D fiber-deposited (3DF) scaffolds were fabricated with different architectures by varying the deposition pattern of the fibers comprising the final structure. The mechanical behaviour of 3DF scaffolds with different architectures and of porcine menisci was measured by static and dynamic mechanical analysis and the effect of these tissue engineering templates on articular cartilage was assessed by finite element analysis (FEA) and compared to healthy conditions or to meniscectomy. Results show that 3DF anatomical menisci scaffolds can be fabricated with pore different architectures and with mechanical properties matching those of natural menisci. FEA predicted a beneficial effect of meniscus replacement with 3D scaffolds in different mechanical loading conditions as compared to meniscectomy. No influence of the internal scaffold architecture was found on articular cartilage damage. Although FEA predictions should be further confirmed by in vitro and in vivo experiments, this study highlights meniscus replacement by SFF anatomical scaffolds as a potential alternative to meniscectomy. PMID:19662124

  17. A 3D Frictional Segment-to-Segment Contact Method for Large Deformations and Quadratic Elements

    SciTech Connect

    Puso, M; Laursen, T; Solberg, J

    2004-04-01

    Node-on-segment contact is the most common form of contact used today but has many deficiencies ranging from potential locking to non-smooth behavior with large sliding. Furthermore, node-on-segment approaches are not at all applicable to higher order discretizations (e.g. quadratic elements). In a previous work, [3, 4] we developed a segment-to-segment contact approach for eight node hexahedral elements based on the mortar method that was applicable to large deformation mechanics. The approach proved extremely robust since it eliminated the over-constraint that caused 'locking' and provided smooth force variations in large sliding. Here, we extend this previous approach to treat frictional contact problems. In addition, the method is extended to 3D quadratic tetrahedrals and hexahedrals. The proposed approach is then applied to several challenging frictional contact problems that demonstrate its effectiveness.

  18. Fully 3D-Printed Preconcentrator for Selective Extraction of Trace Elements in Seawater.

    PubMed

    Su, Cheng-Kuan; Peng, Pei-Jin; Sun, Yuh-Chang

    2015-07-01

    In this study, we used a stereolithographic 3D printing technique and polyacrylate polymers to manufacture a solid phase extraction preconcentrator for the selective extraction of trace elements and the removal of unwanted salt matrices, enabling accurate and rapid analyses of trace elements in seawater samples when combined with a quadrupole-based inductively coupled plasma mass spectrometer. To maximize the extraction efficiency, we evaluated the effect of filling the extraction channel with ordered cuboids to improve liquid mixing. Upon automation of the system and optimization of the method, the device allowed highly sensitive and interference-free determination of Mn, Ni, Zn, Cu, Cd, and Pb, with detection limits comparable with those of most conventional methods. The system's analytical reliability was further confirmed through analyses of reference materials and spike analyses of real seawater samples. This study suggests that 3D printing can be a powerful tool for building multilayer fluidic manipulation devices, simplifying the construction of complex experimental components, and facilitating the operation of sophisticated analytical procedures for most sample pretreatment applications.

  19. Fully 3D-Printed Preconcentrator for Selective Extraction of Trace Elements in Seawater.

    PubMed

    Su, Cheng-Kuan; Peng, Pei-Jin; Sun, Yuh-Chang

    2015-07-01

    In this study, we used a stereolithographic 3D printing technique and polyacrylate polymers to manufacture a solid phase extraction preconcentrator for the selective extraction of trace elements and the removal of unwanted salt matrices, enabling accurate and rapid analyses of trace elements in seawater samples when combined with a quadrupole-based inductively coupled plasma mass spectrometer. To maximize the extraction efficiency, we evaluated the effect of filling the extraction channel with ordered cuboids to improve liquid mixing. Upon automation of the system and optimization of the method, the device allowed highly sensitive and interference-free determination of Mn, Ni, Zn, Cu, Cd, and Pb, with detection limits comparable with those of most conventional methods. The system's analytical reliability was further confirmed through analyses of reference materials and spike analyses of real seawater samples. This study suggests that 3D printing can be a powerful tool for building multilayer fluidic manipulation devices, simplifying the construction of complex experimental components, and facilitating the operation of sophisticated analytical procedures for most sample pretreatment applications. PMID:26101898

  20. 3D elemental distribution images by XRFμCT at LNLS—Brazil

    NASA Astrophysics Data System (ADS)

    Pereira, G. R.; Rocha, H. S.; Calza, C.; Anjos, M. J.; Lima, I.; Pérez, C. A.; Lopes, R. T.

    2011-10-01

    An X-ray Transmission Microtomography (CT) system combined with an X-ray Fluorescence Microtomography (XRFμCT) system was implemented in the Brazilian Synchrotron Light Laboratory (LNLS), Campinas, Brazil. The main objective of this work is to determine the elemental distribution in biological samples (breast, prostate and lung samples) in order to verify the concentration of some elements correlated with characteristics and pathology of each tissue observed by the transmission CT. The experiments were performed at the X-Ray Fluorescence beamline (D09B-XRF) of the Brazilian Synchrotron Light Laboratory, Campinas, Brazil. A quasi-monochromatic beam produced by a multilayer monochromator was used as an incident beam. The sample was placed on a high precision goniometer and translation stages that allow its rotation as well as translation perpendicular to the beam. The fluorescence photons were collected with an energy dispersive HPGe detector placed at 90° to the incident beam, while transmitted photons were detected with a fast Na(Tl) scintillation counter placed behind the sample on the beam direction. The CT images were reconstructed using a filtered back-projection algorithm and the XRFμCT were reconstructed using a filtered back-projection algorithm with absorption corrections. The 3D images were reconstructed using the 3D-DOCTOR software.

  1. Edge-based finite elements and vector ABCs applied to 3D scattering

    NASA Technical Reports Server (NTRS)

    Chatterjee, A.; Jin, J. M.; Volakis, John L.

    1992-01-01

    An edge based finite element formulation with vector absorbing boundary conditions is presented for scattering by composite structures having boundaries satisfying impedance and/or transition conditions. Remarkably accurate results are obtained by placing the mesh a small fraction of a wavelength away from the scatterer.

  2. 3D Functional Elements Deep Inside Silicon with Nonlinear Laser Lithography

    NASA Astrophysics Data System (ADS)

    Tokel, Onur; Turnali, Ahmet; Ergecen, Emre; Pavlov, Ihor; Ilday, Fatih Omer

    Functional optical and electrical elements fabricated on silicon (Si) constitute fundamental building blocks of electronics and Si-photonics. However, since the highly successful established lithography are geared towards surface processing, elements embedded inside Si simply do not exist. Here, we present a novel direct-laser writing method for positioning buried functional elements inside Si wafers. This new phenomenon is distinct from previous work, in that the surface of Si is not modified. By exploiting nonlinear interactions of a focused laser, permanent refractive index changes are induced inside Si. The imprinted index contrast is then used to demonstrate a plethora of functional elements and capabilities embedded inside Si. In particular, we demonstrate the first functional optical element inside Si, the first information-storage capability inside Si, creation of high-resolution subsurface holograms, buried multilevel structures, and complex 3D architectures in Si, none of which is currently possible with other methods. This new approach complements available techniques by taking advantage of the real estate under Si, and therefore can pave the way for creating entirely new multilevel devices through electronic-photonic integration.

  3. Finite-element-based discretization and regularization strategies for 3-D inverse electrocardiography.

    PubMed

    Wang, Dafang; Kirby, Robert M; Johnson, Chris R

    2011-06-01

    We consider the inverse electrocardiographic problem of computing epicardial potentials from a body-surface potential map. We study how to improve numerical approximation of the inverse problem when the finite-element method is used. Being ill-posed, the inverse problem requires different discretization strategies from its corresponding forward problem. We propose refinement guidelines that specifically address the ill-posedness of the problem. The resulting guidelines necessitate the use of hybrid finite elements composed of tetrahedra and prism elements. Also, in order to maintain consistent numerical quality when the inverse problem is discretized into different scales, we propose a new family of regularizers using the variational principle underlying finite-element methods. These variational-formed regularizers serve as an alternative to the traditional Tikhonov regularizers, but preserves the L(2) norm and thereby achieves consistent regularization in multiscale simulations. The variational formulation also enables a simple construction of the discrete gradient operator over irregular meshes, which is difficult to define in traditional discretization schemes. We validated our hybrid element technique and the variational regularizers by simulations on a realistic 3-D torso/heart model with empirical heart data. Results show that discretization based on our proposed strategies mitigates the ill-conditioning and improves the inverse solution, and that the variational formulation may benefit a broader range of potential-based bioelectric problems.

  4. Phase-Accuracy Comparisons and Improved Far-Field Estimates for 3-D Edge Elements on Tetrahedral Meshes

    NASA Astrophysics Data System (ADS)

    Monk, Peter; Parrott, Kevin

    2001-07-01

    Edge-element methods have proved very effective for 3-D electromagnetic computations and are widely used on unstructured meshes. However, the accuracy of standard edge elements can be criticised because of their low order. This paper analyses discrete dispersion relations together with numerical propagation accuracy to determine the effect of tetrahedral shape on the phase accuracy of standard 3-D edge-element approximations in comparison to other methods. Scattering computations for the sphere obtained with edge elements are compared with results obtained with vertex elements, and a new formulation of the far-field integral approximations for use with edge elements is shown to give improved cross sections over conventional formulations.

  5. Quantum anomalous Hall effect and tunable topological states in 3d transition metals doped silicene.

    PubMed

    Zhang, Xiao-Long; Liu, Lan-Feng; Liu, Wu-Ming

    2013-01-01

    Silicene is an intriguing 2D topological material which is closely analogous to graphene but with stronger spin orbit coupling effect and natural compatibility with current silicon-based electronics industry. Here we demonstrate that silicene decorated with certain 3d transition metals (Vanadium) can sustain a stable quantum anomalous Hall effect using both analytical model and first-principles Wannier interpolation. We also predict the quantum valley Hall effect and electrically tunable topological states could be realized in certain transition metal doped silicene where the energy band inversion occurs. Our findings provide new scheme for the realization of quantum anomalous Hall effect and platform for electrically controllable topological states which are highly desirable for future nanoelectronics and spintronics application. PMID:24105063

  6. Least-squares finite element solution of 3D incompressible Navier-Stokes problems

    NASA Technical Reports Server (NTRS)

    Jiang, Bo-Nan; Lin, Tsung-Liang; Povinelli, Louis A.

    1992-01-01

    Although significant progress has been made in the finite element solution of incompressible viscous flow problems. Development of more efficient methods is still needed before large-scale computation of 3D problems becomes feasible. This paper presents such a development. The most popular finite element method for the solution of incompressible Navier-Stokes equations is the classic Galerkin mixed method based on the velocity-pressure formulation. The mixed method requires the use of different elements to interpolate the velocity and the pressure in order to satisfy the Ladyzhenskaya-Babuska-Brezzi (LBB) condition for the existence of the solution. On the other hand, due to the lack of symmetry and positive definiteness of the linear equations arising from the mixed method, iterative methods for the solution of linear systems have been hard to come by. Therefore, direct Gaussian elimination has been considered the only viable method for solving the systems. But, for three-dimensional problems, the computer resources required by a direct method become prohibitively large. In order to overcome these difficulties, a least-squares finite element method (LSFEM) has been developed. This method is based on the first-order velocity-pressure-vorticity formulation. In this paper the LSFEM is extended for the solution of three-dimensional incompressible Navier-Stokes equations written in the following first-order quasi-linear velocity-pressure-vorticity formulation.

  7. The MHOST finite element program: 3-D inelastic analysis methods for hot section components. Volume 2: User's manual

    NASA Technical Reports Server (NTRS)

    Nakazawa, Shohei

    1989-01-01

    The user options available for running the MHOST finite element analysis package is described. MHOST is a solid and structural analysis program based on the mixed finite element technology, and is specifically designed for 3-D inelastic analysis. A family of 2- and 3-D continuum elements along with beam and shell structural elements can be utilized, many options are available in the constitutive equation library, the solution algorithms and the analysis capabilities. The outline of solution algorithms is discussed along with the data input and output, analysis options including the user subroutines and the definition of the finite elements implemented in the program package.

  8. 3D finite element model of the diabetic neuropathic foot: a gait analysis driven approach.

    PubMed

    Guiotto, Annamaria; Sawacha, Zimi; Guarneri, Gabriella; Avogaro, Angelo; Cobelli, Claudio

    2014-09-22

    Diabetic foot is an invalidating complication of diabetes that can lead to foot ulcers. Three-dimensional (3D) finite element analysis (FEA) allows characterizing the loads developed in the different anatomical structures of the foot in dynamic conditions. The aim of this study was to develop a subject specific 3D foot FE model (FEM) of a diabetic neuropathic (DNS) and a healthy (HS) subject, whose subject specificity can be found in term of foot geometry and boundary conditions. Kinematics, kinetics and plantar pressure (PP) data were extracted from the gait analysis trials of the two subjects with this purpose. The FEM were developed segmenting bones, cartilage and skin from MRI and drawing a horizontal plate as ground support. Materials properties were adopted from previous literature. FE simulations were run with the kinematics and kinetics data of four different phases of the stance phase of gait (heel strike, loading response, midstance and push off). FEMs were then driven by group gait data of 10 neuropathic and 10 healthy subjects. Model validation focused on agreement between FEM-simulated and experimental PP. The peak values and the total distribution of the pressures were compared for this purpose. Results showed that the models were less robust when driven from group data and underestimated the PP in each foot subarea. In particular in the case of the neuropathic subject's model the mean errors between experimental and simulated data were around the 20% of the peak values. This knowledge is crucial in understanding the aetiology of diabetic foot.

  9. Extended volume and surface scatterometer for optical characterization of 3D-printed elements

    NASA Astrophysics Data System (ADS)

    Dannenberg, Florian; Uebeler, Denise; Weiß, Jürgen; Pescoller, Lukas; Weyer, Cornelia; Hahlweg, Cornelius

    2015-09-01

    The use of 3d printing technology seems to be a promising way for low cost prototyping, not only of mechanical, but also of optical components or systems. It is especially useful in applications where customized equipment repeatedly is subject to immediate destruction, as in experimental detonics and the like. Due to the nature of the 3D-printing process, there is a certain inner texture and therefore inhomogeneous optical behaviour to be taken into account, which also indicates mechanical anisotropy. Recent investigations are dedicated to quantification of optical properties of such printed bodies and derivation of corresponding optimization strategies for the printing process. Beside mounting, alignment and illumination means, also refractive and reflective elements are subject to investigation. The proposed measurement methods are based on an imaging nearfield scatterometer for combined volume and surface scatter measurements as proposed in previous papers. In continuation of last year's paper on the use of near field imaging, which basically is a reflective shadowgraph method, for characterization of glossy surfaces like printed matter or laminated material, further developments are discussed. The device has been extended for observation of photoelasticity effects and therefore homogeneity of polarization behaviour. A refined experimental set-up is introduced. Variation of plane of focus and incident angle are used for separation of various the images of the layers of the surface under test, cross and parallel polarization techniques are applied. Practical examples from current research studies are included.

  10. 3D finite element model of the chinchilla ear for characterizing middle ear functions.

    PubMed

    Wang, Xuelin; Gan, Rong Z

    2016-10-01

    Chinchilla is a commonly used animal model for research of sound transmission through the ear. Experimental measurements of the middle ear transfer function in chinchillas have shown that the middle ear cavity greatly affects the tympanic membrane (TM) and stapes footplate (FP) displacements. However, there is no finite element (FE) model of the chinchilla ear available in the literature to characterize the middle ear functions with the anatomical features of the chinchilla ear. This paper reports a recently completed 3D FE model of the chinchilla ear based on X-ray micro-computed tomography images of a chinchilla bulla. The model consisted of the ear canal, TM, middle ear ossicles and suspensory ligaments, and the middle ear cavity. Two boundary conditions of the middle ear cavity wall were simulated in the model as the rigid structure and the partially flexible surface, and the acoustic-mechanical coupled analysis was conducted with these two conditions to characterize the middle ear function. The model results were compared with experimental measurements reported in the literature including the TM and FP displacements and the middle ear input admittance in chinchilla ear. An application of this model was presented to identify the acoustic role of the middle ear septa-a unique feature of chinchilla middle ear cavity. This study provides the first 3D FE model of the chinchilla ear for characterizing the middle ear functions through the acoustic-mechanical coupled FE analysis.

  11. 3D finite element model of the chinchilla ear for characterizing middle ear functions.

    PubMed

    Wang, Xuelin; Gan, Rong Z

    2016-10-01

    Chinchilla is a commonly used animal model for research of sound transmission through the ear. Experimental measurements of the middle ear transfer function in chinchillas have shown that the middle ear cavity greatly affects the tympanic membrane (TM) and stapes footplate (FP) displacements. However, there is no finite element (FE) model of the chinchilla ear available in the literature to characterize the middle ear functions with the anatomical features of the chinchilla ear. This paper reports a recently completed 3D FE model of the chinchilla ear based on X-ray micro-computed tomography images of a chinchilla bulla. The model consisted of the ear canal, TM, middle ear ossicles and suspensory ligaments, and the middle ear cavity. Two boundary conditions of the middle ear cavity wall were simulated in the model as the rigid structure and the partially flexible surface, and the acoustic-mechanical coupled analysis was conducted with these two conditions to characterize the middle ear function. The model results were compared with experimental measurements reported in the literature including the TM and FP displacements and the middle ear input admittance in chinchilla ear. An application of this model was presented to identify the acoustic role of the middle ear septa-a unique feature of chinchilla middle ear cavity. This study provides the first 3D FE model of the chinchilla ear for characterizing the middle ear functions through the acoustic-mechanical coupled FE analysis. PMID:26785845

  12. 3D Dynamic Finite Element Analysis of the Nonuniform Residual Stress in Ultrasonic Impact Treatment Process

    NASA Astrophysics Data System (ADS)

    Hu, Shengsun; Guo, Chaobo; Wang, Dongpo; Wang, Zhijiang

    2016-09-01

    The nonuniform distributions of the residual stress were simulated by a 3D finite element model to analyze the elastic-plastic dynamic ultrasonic impact treatment (UIT) process of multiple impacts on the 2024 aluminum alloy. The evolution of the stress during the impact process was discussed. The successive impacts during the UIT process improve the uniformity of the plastic deformation and decrease the maximum compressive residual stress beneath the former impact indentations. The influences of different controlled parameters, including the initial impact velocity, pin diameter, pin tip, device moving, and offset distances, on the residual stress distributions were analyzed. The influences of the controlled parameters on the residual stress distributions are apparent in the offset direction due to the different surface coverage in different directions. The influences can be used to understand the UIT process and to obtain the desired residual stress by optimizing the controlled parameters.

  13. A 3D finite element ALE method using an approximate Riemann solution

    DOE PAGES

    Chiravalle, V. P.; Morgan, N. R.

    2016-08-09

    Arbitrary Lagrangian–Eulerian finite volume methods that solve a multidimensional Riemann-like problem at the cell center in a staggered grid hydrodynamic (SGH) arrangement have been proposed. This research proposes a new 3D finite element arbitrary Lagrangian–Eulerian SGH method that incorporates a multidimensional Riemann-like problem. Here, two different Riemann jump relations are investigated. A new limiting method that greatly improves the accuracy of the SGH method on isentropic flows is investigated. A remap method that improves upon a well-known mesh relaxation and remapping technique in order to ensure total energy conservation during the remap is also presented. Numerical details and test problemmore » results are presented.« less

  14. 3D finite element analysis on esthetic indirect dental restorations under thermal and mechanical loading.

    PubMed

    Cornacchia, Tulimar P M; Las Casas, Estevam B; Cimini, Carlos Alberto; Peixoto, Rodrigo G

    2010-11-01

    Thermo-mechanical finite element analyses in 3-D models are described for determination of the stress levels due to thermal and mechanical loads in a healthy and restored tooth. Transient thermo-mechanical analysis simulating the ingestion of cold and hot drinks was performed to determine the temperature distribution in the models of the teeth, followed by linear elastic stress analyses. The thermal loads were applied on the occlusal and lingual surfaces. Subsequently, coupled variation of the temperature and mastication loading was considered. The vertical loading was distributed at occlusal points, adding up to 180 N. Maximum stresses were verified in resin restoration under thermal loads. When studying coupled effect of mechanical loading with that arising from thermal effects, higher tensile stress values occurred in porcelain restorations, especially at the restoration-dentin interface. Regions of high tensile stress were detected and their possible clinical significance with respect to restoration damage and microleakage were discussed.

  15. The Wavelet Element Method. Part 2; Realization and Additional Features in 2D and 3D

    NASA Technical Reports Server (NTRS)

    Canuto, Claudio; Tabacco, Anita; Urban, Karsten

    1998-01-01

    The Wavelet Element Method (WEM) provides a construction of multiresolution systems and biorthogonal wavelets on fairly general domains. These are split into subdomains that are mapped to a single reference hypercube. Tensor products of scaling functions and wavelets defined on the unit interval are used on the reference domain. By introducing appropriate matching conditions across the interelement boundaries, a globally continuous biorthogonal wavelet basis on the general domain is obtained. This construction does not uniquely define the basis functions but rather leaves some freedom for fulfilling additional features. In this paper we detail the general construction principle of the WEM to the 1D, 2D and 3D cases. We address additional features such as symmetry, vanishing moments and minimal support of the wavelet functions in each particular dimension. The construction is illustrated by using biorthogonal spline wavelets on the interval.

  16. Parallel 3D Finite Element Numerical Modelling of DC Electron Guns

    SciTech Connect

    Prudencio, E.; Candel, A.; Ge, L.; Kabel, A.; Ko, K.; Lee, L.; Li, Z.; Ng, C.; Schussman, G.; /SLAC

    2008-02-04

    In this paper we present Gun3P, a parallel 3D finite element application that the Advanced Computations Department at the Stanford Linear Accelerator Center is developing for the analysis of beam formation in DC guns and beam transport in klystrons. Gun3P is targeted specially to complex geometries that cannot be described by 2D models and cannot be easily handled by finite difference discretizations. Its parallel capability allows simulations with more accuracy and less processing time than packages currently available. We present simulation results for the L-band Sheet Beam Klystron DC gun, in which case Gun3P is able to reduce simulation time from days to some hours.

  17. On 3-D inelastic analysis methods for hot section components. Volume 1: Special finite element models

    NASA Technical Reports Server (NTRS)

    Nakazawa, S.

    1987-01-01

    This Annual Status Report presents the results of work performed during the third year of the 3-D Inelastic Analysis Methods for Hot Section Components program (NASA Contract NAS3-23697). The objective of the program is to produce a series of new computer codes that permit more accurate and efficient three-dimensional analysis of selected hot section components, i.e., combustor liners, turbine blades, and turbine vanes. The computer codes embody a progression of mathematical models and are streamlined to take advantage of geometrical features, loading conditions, and forms of material response that distinguish each group of selected components. This report is presented in two volumes. Volume 1 describes effort performed under Task 4B, Special Finite Element Special Function Models, while Volume 2 concentrates on Task 4C, Advanced Special Functions Models.

  18. A NURBS-based generalized finite element scheme for 3D simulation of heterogeneous materials

    NASA Astrophysics Data System (ADS)

    Safdari, Masoud; Najafi, Ahmad R.; Sottos, Nancy R.; Geubelle, Philippe H.

    2016-08-01

    A 3D NURBS-based interface-enriched generalized finite element method (NIGFEM) is introduced to solve problems with complex discontinuous gradient fields observed in the analysis of heterogeneous materials. The method utilizes simple structured meshes of hexahedral elements that do not necessarily conform to the material interfaces in heterogeneous materials. By avoiding the creation of conforming meshes used in conventional FEM, the NIGFEM leads to significant simplification of the mesh generation process. To achieve an accurate solution in elements that are crossed by material interfaces, the NIGFEM utilizes Non-Uniform Rational B-Splines (NURBS) to enrich the solution field locally. The accuracy and convergence of the NIGFEM are tested by solving a benchmark problem. We observe that the NIGFEM preserves an optimal rate of convergence, and provides additional advantages including the accurate capture of the solution fields in the vicinity of material interfaces and the built-in capability for hierarchical mesh refinement. Finally, the use of the NIGFEM in the computational analysis of heterogeneous materials is discussed.

  19. 3D Finite Element Study on: Bar Splinted Implants Supporting Partial Denture in the Reconstructed Mandible

    PubMed Central

    El-Anwar, Mohamed; Ghali, Rami; Aboelnagga, Mona

    2016-01-01

    AIM: This study aimed to estimate the stress patterns induced by the masticatory loads on a removable prosthesis supported and retained by bar splinted implants placed in the reconstructed mandible with two different clip materials and without clip, in the fibula-jaw bone and prosthesis using finite element analysis. METHODS: Two 3D finite element models were constructed, that models components were modeled on commercial CAD/CAM software then assembled into finite element package. Vertical loads were applied simulating the masticatory forces unilaterally in the resected site and bilaterally in the central fossa of the lower first molar as 100N (tension and compression). Analysis was based on the assumption full osseointegration between different types of bones, and between implants and fibula while fixing the top surface of the TMJ in place. RESULTS: The metallic bar connecting the three implants is insensitive to the clips material. Its supporting implants showed typical behavior with maximum stress values at the neck region. Fibula and jaw bone showed stresses within physiologic, while clips material effect seems to be very small due to its relatively small size. CONCLUSION: Switching loading force direction from tensile to compression did-not change the stresses and deformations distribution, but reversed their sign from positive to negative. PMID:27275353

  20. A detailed 3D finite element analysis of the peeling behaviour of a gecko spatula.

    PubMed

    Sauer, Roger A; Holl, Matthias

    2013-01-01

    This paper presents a detailed finite element analysis of the adhesion of a gecko spatula. The gecko spatulae form the tips of the gecko foot hairs that transfer the adhesional and frictional forces between substrate and foot. The analysis is based on a parameterised description of the 3D geometry of the spatula that only requires 12 parameters. The adhesion is described by a nonlinear computational contact formulation that accounts for the van der Waals interaction between spatula and substrate. The spatula adhesion model is implemented using an enriched contact finite element formulation recently developed by the first author. The finite element model is then used to simulate the peeling behaviour of the gecko spatula under applied vertical and rotational loading for various model parameters. Variations of the material stiffness, adhesional strength and range, stiction, spatula size and spatula inclination are considered to account for the natural variation of spatula properties. The study demonstrates that the spatula can function over a wide range of conditions. The computed pull-off forces are in agreement with experimental results reported in the literature. The study also examines the energy required for the spatula pull-off. The proposed model is ideal to study the influence of substrate roughness on the spatula adhesion, as is finally demonstrated.

  1. 3D finite element model of RF heating: novel nonablative cutaneous therapy

    NASA Astrophysics Data System (ADS)

    Pham, Linda; Pope, Karl A.

    2003-06-01

    This study presents a finite element model of a non-ablative RF tissue heating system for dermatological applications. The Thermage ThermaCool TC System consists of a capacitively coupled treatment tip, handpiece, RF generator, and cryogen delivery system. Various electrode geometries were created to generate uniform thermal profiles at specific depths in the tissue. The optimal thermal treatment depth for a clinical indication is influenced by factors such as tissue thickness for a given anatomical location, the desired target for heating in that tissue, and anesthesia factors. Electrodes of ¼, 1, and 1½cm2 area were evaluated for depth of treatment. A 3D multi-physics finite element model was developed to simulate RF heating in tissue. The program coupled electrical and thermal models to predict the electric field produced and the consequent heating. The electrical portion of the model was verified using an electric field mapping system. The thermal section of the model was confirmed via thermocouple measurements for cooling and infrared imaging measurements for RF heating. The FEM model produced electrical and thermal predictions that were verified with experimental measurements. The finite element model shows significant potential as a predictive R&D tool to assist in RF electrode design and reduce product development time.

  2. Improved MAGIC gel for higher sensitivity and elemental tissue equivalent 3D dosimetry

    SciTech Connect

    Zhu Xuping; Reese, Timothy G.; Crowley, Elizabeth M.; El Fakhri, Georges

    2010-01-15

    Purpose: Polymer-based gel dosimeter (MAGIC type) is a preferable phantom material for PET range verification of proton beam therapy. However, improvement in elemental tissue equivalency (specifically O/C ratio) is very desirable to ensure realistic time-activity measurements. Methods: Glucose and urea was added to the original MAGIC formulation to adjust the O/C ratio. The dose responses of the new formulations were tested with MRI transverse relaxation rate (R2) measurements. Results: The new ingredients improved not only the elemental composition but also the sensitivity of the MAGIC gel. The O/C ratios of our new gels agree with that of soft tissue within 1%. The slopes of dose response curves were 1.6-2.7 times larger with glucose. The melting point also increased by 5 deg. C. Further addition of urea resulted in a similar slope but with an increased intercept and a decreased melting point. Conclusions: Our improved MAGIC gel formulations have higher sensitivity and better elemental tissue equivalency for 3D dosimetry applications involving nuclear reactions.

  3. Electronic structure of the chiral helimagnet and 3 d -intercalated transition metal dichalcogenide C r1 /3Nb S2

    NASA Astrophysics Data System (ADS)

    Sirica, N.; Mo, S.-K.; Bondino, F.; Pis, I.; Nappini, S.; Vilmercati, P.; Yi, J.; Gai, Z.; Snijders, P. C.; Das, P. K.; Vobornik, I.; Ghimire, N.; Koehler, M. R.; Li, L.; Sapkota, D.; Parker, D. S.; Mandrus, D. G.; Mannella, N.

    2016-08-01

    The electronic structure of the chiral helimagnet C r1 /3Nb S2 has been studied with core level and angle-resolved photoemission spectroscopy (ARPES). Intercalated Cr atoms are found to be effective in donating electrons to the Nb S2 layers but also cause significant modifications of the electronic structure of the host Nb S2 material. In particular, the data provide evidence that a description of the electronic structure of C r1 /3Nb S2 on the basis of a simple rigid band picture is untenable. The data also reveal substantial inconsistencies with the predictions of standard density functional theory. The relevance of these results to the attainment of a correct description of the electronic structure of chiral helimagnets, magnetic thin films/multilayers, and transition metal dichalcogenides intercalated with 3 d magnetic elements is discussed.

  4. An Efficient 3D Stochastic Model for Predicting the Columnar-to-Equiaxed Transition in Alloy 718

    NASA Astrophysics Data System (ADS)

    Nastac, L.

    2015-06-01

    A three-dimensional (3D) stochastic model for simulating the evolution of dendritic crystals during the solidification of alloys was developed. The model includes time-dependent computations for temperature distribution, solute redistribution in the liquid and solid phases, curvature, and growth anisotropy. The 3D model can run on PCs with reasonable amount of RAM and CPU time. 3D stochastic mesoscopic simulations at the dendrite tip length scale were performed to simulate the evolution of the columnar-to-equiaxed transition in alloy 718. Comparisons between simulated microstructures and segregation patterns obtained with 2D and 3D stochastic models are also presented.

  5. Analysis of corner cracks at hole by a 3-D weight function method with stresses from finite element method

    NASA Technical Reports Server (NTRS)

    Zhao, W.; Newman, J. C., Jr.; Sutton, M. A.; Wu, X. R.; Shivakumar, K. N.

    1995-01-01

    Stress intensity factors for quarter-elliptical corner cracks emanating from a circular hole are determined using a 3-D weight function method combined with a 3-D finite element method. The 3-D finite element method is used to analyze uncracked configuration and provide stress distribution in the region where crack is to occur. Using this stress distribution as input, the 3-D weight function method is used to determine stress intensity factors. Three different loading conditions, i.e. remote tension, remote bending and wedge loading, are considered for a wide range in geometrical parameters. The significance in using 3-D uncracked stress distribution and the difference between single and double corner cracks are studied. Typical crack opening displacements are also provided. Comparisons are made with solutions available in the literature.

  6. Effects of microalloying with 3d transition metals on glass formation in AlYFe alloys

    SciTech Connect

    Bondi, K.S.; Gangopadhyay, A.K.; Marine, Z.; Kim, T.H.; Mukhopadhyay, Anindita; Goldman, A.I.; Buhro, William E.; Kelton, K.F.

    2008-05-20

    The effects of microalloying on glass formation and stability were systematically investigated by substituting 0.5 at.% of all 3d transition metals for Al in Al{sub 88}Y{sub 7}Fe{sub 5} alloys. X-ray diffraction and isothermal differential scanning calorimetry studies indicate that samples containing microadditions of Ti, V, Cr, Mn, Fe and Co were amorphous, while those alloyed with Ni and Cu were not. The onset temperatures for crystallization (devitrification) of the amorphous alloys were increased with microalloying and some showed a supercooled liquid region ({Delta}T{sub x} = T{sub x} - T{sub g}) of up to 40 C. In addition, microalloying changes the glass structure and the devitrification sequence, as determined by differential scanning calorimetry (DSC), X-ray diffraction (XRD), transmission electron microscopy (TEM), differential thermal analysis (DTA) and high energy X-ray diffraction. The results presented here suggest that the order induced in the alloy by the transition metal microaddition decreases the atomic mobility in the glass and raises the barrier for the nucleation of {alpha}-Al, the primary devitrifying phase in most cases. New intermetallic phases also appear with microalloying and vary for different transition metal additions.

  7. Interaction of 3d transition metal atoms with charged ion projectiles from Electron Nuclear Dynamics computation

    NASA Astrophysics Data System (ADS)

    Hagelberg, Frank

    2003-03-01

    Computational results on atomic scattering between charged projectiles and transition metal target atoms are presented. This work aims at obtaining detailed information about charge, spin and energy transfer processes that occur between the interacting particles. An in-depth understanding of these phenomena is expected to provide a theoretical basis for the interpretation of various types of ion beam experiments, ranging from gas phase chromatography to spectroscopic observations of fast ions in ferromagnetic media. This contribution focuses on the scattering of light projectiles ranging from He to O, that are prepared in various initial charge states, by 3d transition metal atoms. The presented computations are performed in the framework of Electron Nuclear Dynamics (END)^1 theory which incorporates the coupling between electronic and nuclear degrees of freedom without reliance on the computationally cumbersome and frequently intractable determination of potential energy surfaces. In the present application of END theory to ion - transition metal atom scattering, a supermolecule approach is utilized in conjunction with a spin-unrestricted single determinantal wave function describing the electronic system. Integral scattering, charge and spin exchange cross sections are discussed as functions of the elementary parameters of the problem, such as projectile and target atomic numbers as well as projectile charge and initial kinetic energy. ^1 E.Deumens, A.Diz, R.Longo, Y.Oehrn, Rev.Mod.Phys. 66, 917 (1994)

  8. Boundary Layer Control of Rotating Convection Systems: the Transition from 2D to 3D Turbulence

    NASA Astrophysics Data System (ADS)

    King, Eric; Stellmach, S.; Noir, J.; Hansen, U.; Aurnou, J.

    2008-09-01

    Recent studies have reproduced the patterns of zonal flow and thermal emission on the Giant Planets using deep convection models. For example, it has been shown that the fundamental differences between the winds of the Ice Giants, Uranus and Neptune, and the Gas Giants, Jupiter and Saturn, may be explained by the breakdown of the influence of rotation on convection. Here, we present results from a coupled suite of laboratory experiments and numerical simulations of rotating convection which span a broad range of parameter space. We observe distinct transitions from rotationally controlled, quasi-2D dynamics to strongly 3D, non-rotating style convection. We quantify the boundary between these two regimes as a function of the Rayleigh and Ekman numbers. The transition is not determined, as long assumed, by the convective Rossby number, but instead is controlled by boundary layer dynamics. It may then be easier than previously thought for convection systems to break free from the constraints of rotation. We are presently investigating how this transition correlates with zonal flows and magnetic field generation on the Giant Planets. Funding provided by NSF Geophysics Program (EAR/IF) and NASA Planetary Atmospheres Program.

  9. Electron enrichment in 3d transition metal oxide hetero-nanostructures.

    PubMed

    Kronawitter, Coleman X; Bakke, Jonathan R; Wheeler, Damon A; Wang, Wei-Cheng; Chang, Chinglin; Antoun, Bonnie R; Zhang, Jin Z; Guo, Jinghua; Bent, Stacey F; Mao, Samuel S; Vayssieres, Lionel

    2011-09-14

    Direct experimental observation of spontaneous electron enrichment of metal d orbitals in a new transition metal oxide heterostructure with nanoscale dimensionality is reported. Aqueous chemical synthesis and vapor phase deposition are combined to fabricate oriented arrays of high-interfacial-area hetero-nanostructures comprised of titanium oxide and iron oxide nanomaterials. Synchrotron-based soft X-ray spectroscopy techniques with high spectral resolution are utilized to directly probe the titanium and oxygen orbital character of the interfacial region's occupied and unoccupied densities of states. These data demonstrate the interface to possess electrons in Ti 3d bands and an emergent degree of orbital hybridization that is absent in parent oxide reference crystals. The carrier dynamics of the hetero-nanostructures are studied by ultrafast transient absorption spectroscopy, which reveals the presence of a dense manifold of states, the relaxations from which exhibit multiple exponential decays whose magnitudes depend on their energetic positions within the electronic structure.

  10. Magnetic ordering in digital alloys of group-IV semiconductors with 3d-transition metals

    SciTech Connect

    Otrokov, M. M.; Tugushev, V. V.; Ernst, A.; Ostanin, S. A.; Kuznetsov, V. M.; Chulkov, E. V.

    2011-04-15

    The ab initio investigation of the magnetic ordering in digital alloys consisting of monolayers of 3d-transition metals Ti, V, Cr, Mn, Fe, Co, and Ni introduced into the Si, Ge, and Si{sub 0.5}Ge{sub 0.5} semiconductor hosts is reported. The calculations of the parameters of the exchange interactions and total-energy calculations indicate that the ferromagnetic order appears only in the manganese monolayers, whereas the antiferromagnetic order is more probable in V, Cr, and Fe monolayers, and Ti, Co, and Ni monolayers are nonmagnetic. The stability of the ferromagnetic phase in digital alloys containing manganese monolayers has been analyzed using the calculations of magnon spectra.

  11. Dirac cones in artificial structures of 3d transitional-metals doped Mg-Al spinels

    SciTech Connect

    Lu, Yuan; Zuo, Xu; Feng, Min; Shao, Bin

    2014-05-07

    Motivated by recent theoretical predications for Dirac cone in two-dimensional (2D) triangular lattice [H. Ishizuka, Phys. Rev. Lett. 109, 237207 (2012)], first-principles studies are performed to predict Dirac cones in artificial structures of 3d transitional-metals (TM = Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) doped Mg-Al spinels. In investigated artificial structures, TM dopants substitute specific positions of the B sub-lattice in Mg-Al spinel, and form a quasi-2D triangular lattice in the a-b plane. Calculated results illustrate the existence of the spin-polarized Dirac cones formed in d-wave bands at (around) the K-point in the momentum space. The study provides a promising route for engineering Dirac physics in condensed matters.

  12. 3d Transition Metal Adsorption Induced the valley-polarized Anomalous Hall Effect in Germanene

    PubMed Central

    Zhou, P.; Sun, L. Z.

    2016-01-01

    Based on DFT + U and Berry curvature calculations, we study the electronic structures and topological properties of 3d transition metal (TM) atom (from Ti to Co) adsorbed germanene (TM-germanene). We find that valley-polarized anomalous Hall effect (VAHE) can be realized in germanene by adsorbing Cr, Mn, or Co atoms on its surface. A finite valley Hall voltage can be easily detected in their nanoribbon, which is important for valleytronics devices. Moreover, different valley-polarized current and even reversible valley Hall voltage can be archived by shifting the Fermi energy of the systems. Such versatile features of the systems show potential in next generation electronics devices. PMID:27312176

  13. Dipole approximation in the L2,3 electron excited spectra in 3d transition metals

    NASA Astrophysics Data System (ADS)

    Nuroh, K.

    2008-12-01

    A theoretical model based on the autoionization and characteristic decay processes following electron impact ionization of a core electron in solids that has previously been used in calculating electron-energy-loss spectra of transition metals near the 3p -excitation edge has been extended to the 2p -excitation edge for S21c through N27i as well. In the first set of calculations, magnetic effects were ignored and the relative scattering intensity was formulated in terms of the electrostatic interaction U(p,d) between the 3p and 3d electrons of the intermediate resonant configuration state p5dn+1 , using many-body perturbation theory that led to a generalized Fano-type formula for the intensity profiles. In the second set of calculations in which magnetic effects were included as well, an analysis based on the Bethe-Born formalism of inelastic scattering of electrons on atoms was used. The nature of the relative magnitudes of U(p,d) and the spin-orbit parameters ς3p and ς3d and the localized nature of the 3p state necessitated the diagonalization of the intermediate configuration state p5dn+1 to determine the multiplet splitting and their corresponding intensities in the LS -coupling limit using fractional parentage scheme. The nonrelativistic multiconfiguration Hartree-Fock (MCHF) code was used in determining the ground and continuum state wave functions, and the itinerant 3d states in the solid were approximated with an atomic MCHF-wave function. The outline above is applied to the 2p -excitation edge, except that because of the relative magnitudes of U(p,d) , ς2p , and ς3d , it is found that LK coupling is suitable for Sc, Ti, and V, while jK coupling is appropriate for Cr to Ni when it comes to the diagonalization of the configuration p5dn+1 to determine the multiplet splitting and their associated scattering intensities. In the dipole approximation, the scattering intensities separate into two distinct manifolds that arise from the p3/2 and p1/2 states. The

  14. A methodology to mesh mesoscopic representative volume element of 3D interlock woven composites impregnated with resin

    NASA Astrophysics Data System (ADS)

    Ha, Manh Hung; Cauvin, Ludovic; Rassineux, Alain

    2016-04-01

    We present a new numerical methodology to build a Representative Volume Element (RVE) of a wide range of 3D woven composites in order to determine the mechanical behavior of the fabric unit cell by a mesoscopic approach based on a 3D finite element analysis. Emphasis is put on the numerous difficulties of creating a mesh of these highly complex weaves embedded in a resin. A conforming mesh at the numerous interfaces between yarns is created by a multi-quadtree adaptation technique, which makes it possible thereafter to build an unstructured 3D mesh of the resin with tetrahedral elements. The technique is not linked with any specific tool, but can be carried out with the use of any 2D and 3D robust mesh generators.

  15. Performance analysis of high quality parallel preconditioners applied to 3D finite element structural analysis

    SciTech Connect

    Kolotilina, L.; Nikishin, A.; Yeremin, A.

    1994-12-31

    The solution of large systems of linear equations is a crucial bottleneck when performing 3D finite element analysis of structures. Also, in many cases the reliability and robustness of iterative solution strategies, and their efficiency when exploiting hardware resources, fully determine the scope of industrial applications which can be solved on a particular computer platform. This is especially true for modern vector/parallel supercomputers with large vector length and for modern massively parallel supercomputers. Preconditioned iterative methods have been successfully applied to industrial class finite element analysis of structures. The construction and application of high quality preconditioners constitutes a high percentage of the total solution time. Parallel implementation of high quality preconditioners on such architectures is a formidable challenge. Two common types of existing preconditioners are the implicit preconditioners and the explicit preconditioners. The implicit preconditioners (e.g. incomplete factorizations of several types) are generally high quality but require solution of lower and upper triangular systems of equations per iteration which are difficult to parallelize without deteriorating the convergence rate. The explicit type of preconditionings (e.g. polynomial preconditioners or Jacobi-like preconditioners) require sparse matrix-vector multiplications and can be parallelized but their preconditioning qualities are less than desirable. The authors present results of numerical experiments with Factorized Sparse Approximate Inverses (FSAI) for symmetric positive definite linear systems. These are high quality preconditioners that possess a large resource of parallelism by construction without increasing the serial complexity.

  16. A 3D discontinuous Galerkin finite-element method for teleseismic modelling.

    NASA Astrophysics Data System (ADS)

    monteiller, vadim; Beller, Stephen; Nolet, Guust; Operto, Stephane; Virieux, Jean

    2014-05-01

    The massive development of dense seismic arrays and the rapide increase in computing capacity allow today to consider application of full waveform inversion of teleseismic data for high-resolution lithospheric imaging. We present an hybrid numerical method that allows for the modelling of short period telesismic waves in 3D lithospheric target with the discontinuous Galerkin finite elements method, opennig the possibility to perform waveform inversion of seismograms recorded by dense regional broadband arrays. In order to reduce the computational cost of the forward-problem, we developed a method that relies on multi-core parallel computing and computational-domain reduction. We defined two nested levels for parallelism based on MPI library, which are managed by two MPI communicators. Firstly, we use a domain partitionning strategy, assigning one subdomain to one cpu and, secondly we distribute telesismic sources on different copies of the partitioned domain. However, despite the supercomputer ability, the forward-problem remains expensive for telesismic configuration especially when 3D numerical methods are considered. In order to perform the forward problem in a reasonable amount of time, we reduce the computational domain in which full waveform modelling is performed. We defined a 3D regional domain located below the seismological network that is embeded in a background homogeneous or axisymetric model, in which the seismic wavefield can be computed efficiently. The background wavefield is used to compute the full wavefield in the 3D regional domain using the so-called total-field/scattered-field technique (Alterman & Karal (1968),Taflove & Hagness (2005)), which relies on the decomposition of the wavefield into a background and a scattered wavefields. The computational domain is subdivided intro three subdomains: an outer domain formed by the perfectly-mathed absorbing layers, an intermediate zone in which only the outgoing wavefield scattered by the

  17. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

    NASA Astrophysics Data System (ADS)

    Balabanov, Nikolai B.; Peterson, Kirk A.

    2006-08-01

    Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s23dn -2-4s1dn -1 electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration interaction with three reference spaces: 3d4s, 3d4s4p, and 3d4s4p3d'. The theoretical values calculated with the highest order coupled cluster techniques at the CBS limit, including extrapolations to full configuration interaction, are well within 1kcal/mol of the corresponding experimental data. For the early transition metal elements (Sc-Mn) the internally contracted multireference averaged coupled pair functional method yielded excellent agreement with experiment; however, the atomic properties for the late transition metals (Mn-Zn) proved to be much more difficult to describe with this level of theory, even with the largest reference function of the present work.

  18. A Multi-Compartment 3-D Finite Element Model of Rectocele and Its Interaction with Cystocele

    PubMed Central

    Luo, Jiajia; Chen, Luyun; Fenner, Dee E.; Ashton-Miller, James A.; DeLancey, John O. L.

    2015-01-01

    We developed a subject-specific 3-D finite element model to understand the mechanics underlying formation of female pelvic organ prolapse, specifically a rectocele and its interaction with a cystocele. The model was created from MRI 3-D geometry of a healthy 45 year-old multiparous woman. It included anterior and posterior vaginal walls, levator ani muscle, cardinal and uterosacral ligaments, anterior and posterior arcus tendineus fascia pelvis, arcus tendineus levator ani, perineal body, perineal membrane and anal sphincter. Material properties were mostly from the literature. Tissue impairment was modeled as decreased tissue stiffness based on previous clinical studies. Model equations were solved using Abaqus v 6.11. The sensitivity of anterior and posterior vaginal wall geometry was calculated for different combinations tissue impairments under increasing intraabdominal pressure. Prolapse size was reported as POP-Q point at point Bp for rectocele and point Ba for cystocele. Results show that a rectocele resulted from impairments of the levator ani and posterior compartment support. For 20% levator and 85% posterior support impairments, simulated rectocele size (at POP-Q point: Bp) increased 0.29 mm/cm H2O without apical impairment and 0.36 mm/cm H2O with 60% apical impairment, as intraabdominal pressures increased from 0 to 150 cm H2O. Apical support impairment could result in the development of either a cystocele or rectocele. Simulated repair of posterior compartment support decreased rectocele but increased a preexisting cystocele. We conclude that development of rectocele and cystocele depend on the presence of anterior, posterior, levator and/or or apical support impairments, as well as the interaction of the prolapse with the opposing compartment. PMID:25757664

  19. A multi-compartment 3-D finite element model of rectocele and its interaction with cystocele.

    PubMed

    Luo, Jiajia; Chen, Luyun; Fenner, Dee E; Ashton-Miller, James A; DeLancey, John O L

    2015-06-25

    We developed a subject-specific 3-D finite element model to understand the mechanics underlying formation of female pelvic organ prolapse, specifically a rectocele and its interaction with a cystocele. The model was created from MRI 3-D geometry of a healthy 45 year-old multiparous woman. It included anterior and posterior vaginal walls, levator ani muscle, cardinal and uterosacral ligaments, anterior and posterior arcus tendineus fascia pelvis, arcus tendineus levator ani, perineal body, perineal membrane and anal sphincter. Material properties were mostly from the literature. Tissue impairment was modeled as decreased tissue stiffness based on previous clinical studies. Model equations were solved using Abaqus v 6.11. The sensitivity of anterior and posterior vaginal wall geometry was calculated for different combinations tissue impairments under increasing intraabdominal pressure. Prolapse size was reported as pelvic organ prolapse quantification system (POP-Q) point at point Bp for rectocele and point Ba for cystocele. Results show that a rectocele resulted from impairments of the levator ani and posterior compartment support. For 20% levator and 85% posterior support impairments, simulated rectocele size (at POP-Q point: Bp) increased 0.29 mm/cm H2O without apical impairment and 0.36 mm/cm H2O with 60% apical impairment, as intraabdominal pressures increased from 0 to 150 cm H2O. Apical support impairment could result in the development of either a cystocele or rectocele. Simulated repair of posterior compartment support decreased rectocele but increased a preexisting cystocele. We conclude that development of rectocele and cystocele depend on the presence of anterior, posterior, levator and/or or apical support impairments, as well as the interaction of the prolapse with the opposing compartment.

  20. A multi-compartment 3-D finite element model of rectocele and its interaction with cystocele.

    PubMed

    Luo, Jiajia; Chen, Luyun; Fenner, Dee E; Ashton-Miller, James A; DeLancey, John O L

    2015-06-25

    We developed a subject-specific 3-D finite element model to understand the mechanics underlying formation of female pelvic organ prolapse, specifically a rectocele and its interaction with a cystocele. The model was created from MRI 3-D geometry of a healthy 45 year-old multiparous woman. It included anterior and posterior vaginal walls, levator ani muscle, cardinal and uterosacral ligaments, anterior and posterior arcus tendineus fascia pelvis, arcus tendineus levator ani, perineal body, perineal membrane and anal sphincter. Material properties were mostly from the literature. Tissue impairment was modeled as decreased tissue stiffness based on previous clinical studies. Model equations were solved using Abaqus v 6.11. The sensitivity of anterior and posterior vaginal wall geometry was calculated for different combinations tissue impairments under increasing intraabdominal pressure. Prolapse size was reported as pelvic organ prolapse quantification system (POP-Q) point at point Bp for rectocele and point Ba for cystocele. Results show that a rectocele resulted from impairments of the levator ani and posterior compartment support. For 20% levator and 85% posterior support impairments, simulated rectocele size (at POP-Q point: Bp) increased 0.29 mm/cm H2O without apical impairment and 0.36 mm/cm H2O with 60% apical impairment, as intraabdominal pressures increased from 0 to 150 cm H2O. Apical support impairment could result in the development of either a cystocele or rectocele. Simulated repair of posterior compartment support decreased rectocele but increased a preexisting cystocele. We conclude that development of rectocele and cystocele depend on the presence of anterior, posterior, levator and/or or apical support impairments, as well as the interaction of the prolapse with the opposing compartment. PMID:25757664

  1. A multiscale 3D finite element analysis of fluid/solute transport in mechanically loaded bone

    PubMed Central

    Fan, Lixia; Pei, Shaopeng; Lucas Lu, X; Wang, Liyun

    2016-01-01

    The transport of fluid, nutrients, and signaling molecules in the bone lacunar–canalicular system (LCS) is critical for osteocyte survival and function. We have applied the fluorescence recovery after photobleaching (FRAP) approach to quantify load-induced fluid and solute transport in the LCS in situ, but the measurements were limited to cortical regions 30–50 μm underneath the periosteum due to the constrains of laser penetration. With this work, we aimed to expand our understanding of load-induced fluid and solute transport in both trabecular and cortical bone using a multiscaled image-based finite element analysis (FEA) approach. An intact murine tibia was first re-constructed from microCT images into a three-dimensional (3D) linear elastic FEA model, and the matrix deformations at various locations were calculated under axial loading. A segment of the above 3D model was then imported to the biphasic poroelasticity analysis platform (FEBio) to predict load-induced fluid pressure fields, and interstitial solute/fluid flows through LCS in both cortical and trabecular regions. Further, secondary flow effects such as the shear stress and/or drag force acting on osteocytes, the presumed mechano-sensors in bone, were derived using the previously developed ultrastructural model of Brinkman flow in the canaliculi. The material properties assumed in the FEA models were validated against previously obtained strain and FRAP transport data measured on the cortical cortex. Our results demonstrated the feasibility of this computational approach in estimating the fluid flux in the LCS and the cellular stimulation forces (shear and drag forces) for osteocytes in any cortical and trabecular bone locations, allowing further studies of how the activation of osteocytes correlates with in vivo functional bone formation. The study provides a promising platform to reveal potential cellular mechanisms underlying the anabolic power of exercises and physical activities in

  2. Multigrid direct numerical simulation of the whole process of flow transition in 3-D boundary layers

    NASA Technical Reports Server (NTRS)

    Liu, Chaoqun; Liu, Zhining

    1993-01-01

    A new technology was developed in this study which provides a successful numerical simulation of the whole process of flow transition in 3-D boundary layers, including linear growth, secondary instability, breakdown, and transition at relatively low CPU cost. Most other spatial numerical simulations require high CPU cost and blow up at the stage of flow breakdown. A fourth-order finite difference scheme on stretched and staggered grids, a fully implicit time marching technique, a semi-coarsening multigrid based on the so-called approximate line-box relaxation, and a buffer domain for the outflow boundary conditions were all used for high-order accuracy, good stability, and fast convergence. A new fine-coarse-fine grid mapping technique was developed to keep the code running after the laminar flow breaks down. The computational results are in good agreement with linear stability theory, secondary instability theory, and some experiments. The cost for a typical case with 162 x 34 x 34 grid is around 2 CRAY-YMP CPU hours for 10 T-S periods.

  3. Microscopic magnetic nature of K2NiF4-type 3d transition metal oxides

    NASA Astrophysics Data System (ADS)

    Sugiyama, J.; Nozaki, H.; Umegaki, I.; Higemoto, W.; Ansaldo, E. J.; Brewer, J. H.; Sakurai, H.; Kao, T.-H.; Yang, H.-D.; Månsson, M.

    2014-12-01

    In order to elucidate the magnetic nature of K2NiF4-type 3d transition metal oxides, we have measured μ+SR spectra for Sr2VO4, LaSrVO4, and Sr2CrO4 using powder samples. ZF- and wTF-μ+SR measurements propose that Sr2VO4 enters into the static antiferromagnetic (AF) order phase below 8 K. In addition, TF-μ+SR measurements evidence that the transition at 105 K is not magnetic but structural and/or electronic in origin. For LaSrVO4, static long-range order has not been observed down to 20 K, while, as T decreases from 145 K, wTF asymmetry starts to decrease below 60 K, suggesting the appearance and evolution of localized magnetic moments below 60 K. For Sr2CrO4, by contrast, both ZF- and wTF-μ+SR have confirmed the presence of antiferromagnetic order below 117 K, as predicted in the χ(T) curve.

  4. FERM3D: A finite element R-matrix electron molecule scattering code

    NASA Astrophysics Data System (ADS)

    Tonzani, Stefano

    2007-01-01

    FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem. The code is based on tricubic polynomials in spherical coordinates. The electron-molecule interaction is treated as a sum of three terms: electrostatic, exchange, and polarization. The electrostatic term can be extracted directly from ab initio codes ( GAUSSIAN 98 in the work described here), while the exchange term is approximated using a local density functional. A local polarization potential based on density functional theory [C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785] describes the long range attraction to the molecular target induced by the scattering electron. Photoionization calculations are also possible and illustrated in the present work. The generality and simplicity of the approach is important in extending electron-scattering calculations to more complex targets than it is possible with other methods. Program summaryTitle of program:FERM3D Catalogue identifier:ADYL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYL_v1_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer for which the program is designed and others on which it has been tested:Intel Xeon, AMD Opteron 64 bit, Compaq Alpha Operating systems or monitors under which the program has been tested:HP Tru64 Unix v5.1, Red Hat Linux Enterprise 3 Programming language used:Fortran 90 Memory required to execute with typical data:900 MB (neutral CO 2), 2.3 GB (ionic CO 2), 1.4 GB (benzene) No. of bits in a word:32 No. of processors used:1 Has the code been vectorized?:No No. of lines in distributed program, including test data, etc.:58 383 No. of bytes in distributed program, including test data, etc.:561 653 Distribution format:tar.gzip file CPC Program library subprograms used:ADDA, ACDP Nature of physical problem:Scattering of an

  5. 3-D inversion of magnetotelluric data using unstructured tetrahedral elements: applicability to data affected by topography

    NASA Astrophysics Data System (ADS)

    Usui, Yoshiya

    2015-08-01

    A 3-D magnetotelluric (MT) inversion code using unstructured tetrahedral elements has been developed in order to correct the topographic effect by directly incorporating it into computational grids. The electromagnetic field and response functions get distorted at the observation sites of MT surveys because of the undulating surface topography, and without correcting this distortion, the subsurface structure can be misinterpreted. Of the two methods proposed to correct the topographic effect, the method incorporating topography explicitly in the inversion is applicable to a wider range of surveys. For forward problems, it has been shown that the finite element method using unstructured tetrahedral elements is useful for the incorporation of topography. Therefore, this paper shows the applicability of unstructured tetrahedral elements in MT inversion using the newly developed code. The inversion code is capable of using the impedance tensor, the vertical magnetic transfer function (VMTF), and the phase tensor as observational data, and it estimates the subsurface resistivity values and the distortion tensor of each observation site. The forward part of the code was verified using two test models, one incorporating topographic effect and one without, and the verifications showed that the results were almost the same as those of previous works. The developed inversion code was then applied to synthetic data from a MT survey, and was verified as being able to recover the resistivity structure as well as other inversion codes. Finally, to confirm its applicability to the data affected by topography, inversion was performed using the synthetic data of the model that included two overlapping mountains. In each of the cases using the impedance tensor, the VMTF and the phase tensor, by including the topography in the mesh, the subsurface resistivity was determined more proficiently than in the case using the flat-surface mesh. Although the locations of the anomalies were

  6. Electronic and magnetic structure of 3d-transition-metal point defects in silicon calculated from first principles

    NASA Astrophysics Data System (ADS)

    Beeler, F.; Andersen, O. K.; Scheffler, M.

    1990-01-01

    We describe spin-unrestricted self-consistent linear muffin-tin-orbital (LMTO) Green-function calculations for Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu transition-metal impurities in crystalline silicon. Both defect sites of tetrahedral symmetry are considered. All possible charge states with their spin multiplicities, magnetization densities, and energy levels are discussed and explained with a simple physical picture. The early transition-metal interstitial and late transition-metal substitutional 3d ions are found to have low spin. This is in conflict with the generally accepted crystal-field model of Ludwig and Woodbury, but not with available experimental data. For the interstitial 3d ions, the calculated deep donor and acceptor levels reproduce all experimentally observed transitions. For substitutional 3d ions, a large number of predictions is offered to be tested by future experimental studies.

  7. A package for 3-D unstructured grid generation, finite-element flow solution and flow field visualization

    NASA Technical Reports Server (NTRS)

    Parikh, Paresh; Pirzadeh, Shahyar; Loehner, Rainald

    1990-01-01

    A set of computer programs for 3-D unstructured grid generation, fluid flow calculations, and flow field visualization was developed. The grid generation program, called VGRID3D, generates grids over complex configurations using the advancing front method. In this method, the point and element generation is accomplished simultaneously, VPLOT3D is an interactive, menudriven pre- and post-processor graphics program for interpolation and display of unstructured grid data. The flow solver, VFLOW3D, is an Euler equation solver based on an explicit, two-step, Taylor-Galerkin algorithm which uses the Flux Corrected Transport (FCT) concept for a wriggle-free solution. Using these programs, increasingly complex 3-D configurations of interest to aerospace community were gridded including a complete Space Transportation System comprised of the space-shuttle orbitor, the solid-rocket boosters, and the external tank. Flow solutions were obtained on various configurations in subsonic, transonic, and supersonic flow regimes.

  8. CMAS 3D, a new program to visualize and project major elements compositions in the CMAS system

    NASA Astrophysics Data System (ADS)

    France, L.; Ouillon, N.; Chazot, G.; Kornprobst, J.; Boivin, P.

    2009-06-01

    CMAS 3D, developed in MATLAB ®, is a program to support visualization of major element chemical data in three dimensions. Such projections are used to discuss correlations, metamorphic reactions and the chemical evolution of rocks, melts or minerals. It can also project data into 2D plots. The CMAS 3D interface makes it easy to use, and does not require any knowledge of Matlab ® programming. CMAS 3D uses data compiled in a Microsoft Excel™ spreadsheet. Although useful for scientific research, the program is also a powerful tool for teaching.

  9. Asymmetric Outer Bow Length and Cervical Headgear Force System: 3D Analysis Using Finite Element Method

    PubMed Central

    Geramy, Allahyar; Hassanpour, Mehdi; Emadian Razavi, Elham sadat

    2015-01-01

    Objectives: This study sought to assess distal and lateral forces and moments of asymmetric headgears by variable outer bow lengths. Materials and Methods: Four 3D finite element method (FEM) models of a cervical headgear attached to the maxillary first molars were designed in SolidWorks 2010 software and transferred to ANSYS Workbench ver. 11 software. Models contained the first molars, their periodontal ligament (PDL), cancellous and cortical bones, a mesiodistal slice of the maxillae and the headgear. Models were the same except for the outer bow length in headgears. The headgear was symmetric in model 1. In models 2 to 4, the headgears were asymmetric in length with differences of 5mm, 10mm and 15mm, respectively. A 2.5 N force in horizontal plane was applied and the loading manner of each side of the outer bow was calculated trigonometrically using data from a volunteer. Results: The 15mm difference in outer bow length caused the greatest difference in lateral (=0.21 N) and distal (= 1.008 N) forces and also generated moments (5.044 N.mm). Conclusion: As the difference in outer bow length became greater, asymmetric effects increased. Greater distal force in the longer arm side was associated with greater lateral force towards the shorter arm side and more net yawing moment. Clinical Relevance: A difference range of 1mm to 15 mm of length in cervical headgear can be considered as a safe length of outer bow shortening in clinical use. PMID:26622275

  10. A new 3D finite element model of the IEC 60318-1 artificial ear

    NASA Astrophysics Data System (ADS)

    Bravo, Agustín; Barham, Richard; Ruiz, Mariano; López, Juan Manuel; DeArcas, Guillermo; Recuero, Manuel

    2008-08-01

    The artificial ear specified in IEC 60318-1 is used for the measurement of headphones and has been designed to present an acoustic load equivalent to that of normal human ears. In this respect it is specified in terms of an acoustical impedance, and modelled by a lumped parameter approach. However, this has some inherent frequency limitations and becomes less valid as the acoustic wavelength approaches the characteristic dimensions within the device. In addition, when sound propagates through structures such as narrow tubes, annular slits or over sharp corners, noticeable thermal and viscous effects take place causing further departure from the lumped parameter model. A new numerical model has therefore been developed, which gives proper consideration to the aforementioned effects. Both kinds of losses can be simulated by means of the LMS Virtual Lab acoustic software which facilitates finite and boundary element modelling of the whole artificial ear. A full 3D model of the artificial ear has therefore been developed based on key dimensional data found in IEC 60318-1. The model has been used to calculate the acoustical impedance, and the results compared with the corresponding data determined from the lumped parameter model. The numerical simulation of the artificial ear has been shown to provide realistic results, and is a powerful tool for developing a detailed understanding of the device. It is also proving valuable in the revision of IEC 60318-1 that is currently in progress.

  11. Finite element modeling of a 3D coupled foot-boot model.

    PubMed

    Qiu, Tian-Xia; Teo, Ee-Chon; Yan, Ya-Bo; Lei, Wei

    2011-12-01

    Increasingly, musculoskeletal models of the human body are used as powerful tools to study biological structures. The lower limb, and in particular the foot, is of interest because it is the primary physical interaction between the body and the environment during locomotion. The goal of this paper is to adopt the finite element (FE) modeling and analysis approaches to create a state-of-the-art 3D coupled foot-boot model for future studies on biomechanical investigation of stress injury mechanism, foot wear design and parachute landing fall simulation. In the modeling process, the foot-ankle model with lower leg was developed based on Computed Tomography (CT) images using ScanIP, Surfacer and ANSYS. Then, the boot was represented by assembling the FE models of upper, insole, midsole and outsole built based on the FE model of the foot-ankle, and finally the coupled foot-boot model was generated by putting together the models of the lower limb and boot. In this study, the FE model of foot and ankle was validated during balance standing. There was a good agreement in the overall patterns of predicted and measured plantar pressure distribution published in literature. The coupled foot-boot model will be fully validated in the subsequent works under both static and dynamic loading conditions for further studies on injuries investigation in military and sports, foot wear design and characteristics of parachute landing impact in military.

  12. 3D finite element simulation of effects of deflection rate on energy absorption for TRIP steel

    NASA Astrophysics Data System (ADS)

    Hayashi, Asuka; Pham, Hang; Iwamoto, Takeshi

    2015-09-01

    Recently, with the requirement of lighter weight and more safety for a design of automobile, energy absorption capability of structural materials has become important. TRIP (Transformation-induced Plasticity) steel is expected to apply to safety members because of excellent energy absorption capability and ductility. Past studies proved that such excellent characteristics in TRIP steel are dominated by strain-induced martensitic transformation (SIMT) during plastic deformation. Because SIMT strongly depends on deformation rate and temperature, an investigation of the effects of deformation rate and temperature on energy absorption in TRIP is essential. Although energy absorption capability of material can be estimated by J-integral experimentally by using pre-cracked specimen, it is difficult to determine volume fraction of martensite and temperature rise during the crack extension. In addition, their effects on J-integral, especially at high deformation rate in experiment might be quite hard. Thus, a computational prediction needs to be performed. In this study, bending deformation behavior of pre-cracked specimen until the onset point of crack extension are predicted by 3D finite element simulation based on the transformation kinetics model proposed by Iwamoto et al. (1998). It is challenged to take effects of temperature, volume fraction of martensite and deformation rate into account. Then, the mechanism for higher energy absorption characteristic will be discussed.

  13. A thermographic approach for surface crack depth evaluation through 3D finite element modeling

    NASA Astrophysics Data System (ADS)

    Basheer, Mohammed; PV, Nithin; Ravindran, Parag; Balasubramaniam, Krishnan

    2015-03-01

    Laser Thermography has been reported earlier by several researchers as a tool for detecting surface breaking cracks in metals. A high energy laser (pulsed Nd-YAG) was used to produce a highly localized thermal spot from which heat diffuses (predominantly) in the radial direction. The crack that is perpendicular to the surface and close to this thermal spot will perturb the lateral heat flow and this disturbance can be observed by an IR camera. The laser spot is then scanned over a region to map the crack; this allows remote imaging of crack morphology even in elevated temperatures. The present study involves a 3D finite element simulation using COMSOL Multiphysics as a tool to simulate the thermal flow from a pulsed laser source in the proximity of a crack. The modeling helped to understand the various parameters affecting the thermal images of laser heated spots. The influence of depth of the crack on temperature changes across the crack and the relationship between crack depth and temperature changes due to the crack was simulated and subsequently validated experimentally.

  14. The numerical integration and 3-D finite element formulation of a viscoelastic model of glass

    SciTech Connect

    Chambers, R.S.

    1994-08-01

    The use of glasses is widespread in making hermetic, insulating seals for many electronic components. Flat panel displays and fiber optic connectors are other products utilizing glass as a structural element. When glass is cooled from sealing temperatures, residual stresses are generated due to mismatches in thermal shrinkage created by the dissimilar material properties of the adjoining materials. Because glass is such a brittle material at room temperature, tensile residual stresses must be kept small to ensure durability and avoid cracking. Although production designs and the required manufacturing process development can be deduced empirically, this is an expensive and time consuming process that does not necessarily lead to an optimal design. Agile manufacturing demands that analyses be used to reduce development costs and schedules by providing insight and guiding the design process through the development cycle. To make these gains, however, viscoelastic models of glass must be available along with the right tool to use them. A viscoelastic model of glass can be used to simulate the stress and volume relaxation that occurs at elevated temperatures as the molecular structure of the glass seeks to equilibrate to the state of the supercooled liquid. The substance of the numerical treatment needed to support the implementation of the model in a 3-D finite element program is presented herein. An accurate second-order, central difference integrator is proposed for the constitutive equations, and numerical solutions are compared to those obtained with other integrators. Inherent convergence problems are reviewed and fixes are described. The resulting algorithms are generally applicable to the broad class of viscoelastic material models. First-order error estimates are used as a basis for developing a scheme for automatic time step controls, and several demonstration problems are presented to illustrate the performance of the methodology.

  15. A 3D, finite element model for baroclinic circulation on the Vancouver Island continental shelf

    USGS Publications Warehouse

    Walters, R.A.; Foreman, M.G.G.

    1992-01-01

    This paper describes the development and application of a 3-dimensional model of the barotropic and baroclinic circulation on the continental shelf west of Vancouver Island, Canada. A previous study with a 2D barotropic model and field data revealed that several tidal constituents have a significant baroclinic component (the K1 in particular). Thus we embarked on another study with a 3D model to study the baroclinic effects on the residual and several selected tidal constituents. The 3D model uses a harmonic expansion in time and a finite element discretization in space. All nonlinear terms are retained, including quadratic bottom stress, advection and wave transport (continuity nonlinearity). The equations are solved as a global and a local problem, where the global problem is the solution of the wave equation formulation of the shallow water equations, and the local problem is the solution of the momentum equation for the vertical velocity profile. These equations are coupled to the advection-diffusion equation for density so that density gradient forcing is included in the momentum equations. However, the study presented here describes diagnostic calculations for the baroclinic residual circulation only. The model is sufficiently efficient that it encourages sensitivity testing with a large number of model runs. In this sense, the model is akin to an extension of analytical solutions to the domain of irregular geometry and bottom topography where this parameter space can be explored in some detail. In particular, the consequences of the sigma coordinate system used by the model are explored. Test cases using an idealized representation of the continental shelf, shelf break and shelf slope, lead to an estimation of the velocity errors caused by interpolation errors inherent in the sigma coordinate system. On the basis of these estimates, the computational grid used in the 2D model is found to have inadequate resolution. Thus a new grid is generated with increased

  16. Potentiometric and spectroscopic study of the interaction of 3d transition metal ions with inositol hexakisphosphate

    NASA Astrophysics Data System (ADS)

    Veiga, Nicolás; Macho, Israel; Gómez, Kerman; González, Gabriel; Kremer, Carlos; Torres, Julia

    2015-10-01

    Among myo-inositol phosphates, the most abundant in nature is the myo-inositol hexakisphosphate, InsP6. Although it is known to be vital to cell functioning, the biochemical research into its metabolism needs chemical and structural analysis of all the protonation, complexation and precipitation processes that it undergoes in the biological media. In view of its high negative charge at physiological level, our group has been leading a thorough research into the InsP6 chemical and structural behavior in the presence of the alkali and alkaline earth metal ions essential for life. The aim of this article is to extend these studies, dealing with the chemical and structural features of the InsP6 interaction with biologically relevant 3d transition metal ions (Fe(II), Fe(III), Mn(II), Co(II), Ni(II), Cu(II) and Zn(II)), in a non-interacting medium and under simulated physiological conditions. The metal-complex stability constants were determined by potentiometry, showing under ligand-excess conditions the formation of mononuclear species in different protonation states. Under metal ion excess, polymetallic species were detected for Fe(II), Fe(III), Zn(II) and Cu(II). Additionally, the 31P NMR and UV-vis spectroscopic studies provided interesting structural aspects of the strong metal ion-InsP6 interaction.

  17. Accurate nonrelativistic ground-state energies of 3d transition metal atoms

    SciTech Connect

    Scemama, A.; Applencourt, T.; Giner, E.; Caffarel, M.

    2014-12-28

    We present accurate nonrelativistic ground-state energies of the transition metal atoms of the 3d series calculated with Fixed-Node Diffusion Monte Carlo (FN-DMC). Selected multi-determinantal expansions obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) method and including the most prominent determinants of the full configuration interaction expansion are used as trial wavefunctions. Using a maximum of a few tens of thousands determinants, fixed-node errors on total DMC energies are found to be greatly reduced for some atoms with respect to those obtained with Hartree-Fock nodes. To the best of our knowledge, the FN-DMC/(CIPSI nodes) ground-state energies presented here are the lowest variational total energies reported so far. They differ from the recently recommended non-variational values of McCarthy and Thakkar [J. Chem. Phys. 136, 054107 (2012)] only by a few percents of the correlation energy. Thanks to the variational property of FN-DMC total energies, our results provide exact lower bounds for the absolute value of all-electron correlation energies, |E{sub c}|.

  18. Understanding the spin-driven polarizations in Bi MO3 (M = 3 d transition metals) multiferroics

    NASA Astrophysics Data System (ADS)

    Kc, Santosh; Lee, Jun Hee; Cooper, Valentino R.

    Bismuth ferrite (BiFeO3) , a promising multiferroic, stabilizes in a perovskite type rhombohedral crystal structure (space group R3c) at room temperature. Recently, it has been reported that in its ground state it possess a huge spin-driven polarization. To probe the underlying mechanism of this large spin-phonon response, we examine these couplings within other Bi based 3 d transition metal oxides Bi MO3 (M = Ti, V, Cr, Mn, Fe, Co, Ni) using density functional theory. Our results demonstrate that this large spin-driven polarization is a consequence of symmetry breaking due to competition between ferroelectric distortions and anti-ferrodistortive octahedral rotations. Furthermore, we find a strong dependence of these enhanced spin-driven polarizations on the crystal structure; with the rhombohedral phase having the largest spin-induced atomic distortions along [111]. These results give us significant insights into the magneto-electric coupling in these materials which is essential to the magnetic and electric field control of electric polarization and magnetization in multiferroic based devices. Research is supported by the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division and the Office of Science Early Career Research Program (V.R.C) and used computational resources at NERSC.

  19. Validating 3D Seismic Velocity Models Using the Spectral Element Method

    NASA Astrophysics Data System (ADS)

    Maceira, M.; Rowe, C. A.; Allen, R. M.; Obrebski, M. J.

    2010-12-01

    As seismic instrumentation, data storage and dissemination and computational power improve, seismic velocity models attempt to resolve smaller structures and cover larger areas. However, it is unclear how accurate these velocity models are and, while the best models available are used for event determination, it is difficult to put uncertainties on seismic event parameters. Model validation is typically done using resolution tests that assume the imaging theory used is accurate and thus only considers the impact of the data coverage on resolution. We present the results of a more rigorous approach to model validation via full three-dimensional waveform propagation using Spectral Element Methods (SEM). This approach makes no assumptions about the theory used to generate the models but require substantial computational resources. We first validate 3D tomographic models for the Western USA generated using both ray-theoretical and finite-frequency methods. The Dynamic North America (DNA) Models of P- and S- velocity structure (DNA09-P and DNA09-S) use teleseismic body-wave traveltime residuals recorded at over 800 seismic stations provided by the Earthscope USArray and regional seismic networks. We performed systematic computations of synthetics for the dataset used to generate the DNA models. Direct comparison of these synthetic seismograms to the actual observations allows us to accurately assess and validate the models. Implementation of the method for a densely instrumented region such as that covered by the DNA model provides a useful testbed for the validation methods that we will subsequently apply to other, more challenging study areas.

  20. Efficient global wave propagation adapted to 3-D structural complexity: a pseudo-spectral/spectral-element approach

    NASA Astrophysics Data System (ADS)

    Leng, Kuangdai; Nissen-Meyer, Tarje; van Driel, Martin

    2016-09-01

    We present a new, computationally efficient numerical method to simulate global seismic wave propagation in realistic 3-D Earth models. We characterize the azimuthal dependence of 3-D wavefields in terms of Fourier series, such that the 3-D equations of motion reduce to an algebraic system of coupled 2-D meridian equations, which is then solved by a 2-D spectral element method (SEM). Computational efficiency of such a hybrid method stems from lateral smoothness of 3-D Earth models and axial singularity of seismic point sources, which jointly confine the Fourier modes of wavefields to a few lower orders. We show novel benchmarks for global wave solutions in 3-D structures between our method and an independent, fully discretized 3-D SEM with remarkable agreement. Performance comparisons are carried out on three state-of-the-art tomography models, with seismic period ranging from 34s down to 11s. It turns out that our method has run up to two orders of magnitude faster than the 3-D SEM, featured by a computational advantage expanding with seismic frequency.

  1. 3D finite element and experimental study of the size requirements for measuring toughness on tempered martensitic steels

    NASA Astrophysics Data System (ADS)

    Mueller, P.; Spätig, P.

    2009-06-01

    The fracture properties of the tempered martensitic steel Eurofer97, which is among the main candidates for fusion power plant structural applications, were studied with two sizes of pre-cracked compact specimens (0.35T C(T) and 0.87T C(T)). The fracture toughness behavior was characterized within the temperature range -80 to -40 °C. The ductile-to-brittle transition reference temperature, as defined in the ASTM standard E1921, was around T0 ≈ -75 °C. At -60 °C, it was found that two sets of toughness data obtained with 0.35T and 0.87T C(T) specimens are not consistent with the size adjustments recommended in the ASTM standard. It was then shown that the underlying reason of this inconsistency is an inappropriate specimen size limit of the ASTM standard for this type of steel. From published fracture toughness data on the tempered martensitic steel F82H steel, similar results were also highlighted. 3D finite elements simulations of the compact specimens were performed to compare the stresses and deformations at the onset of fracture. A local approach model based on the attainment of a critical stress and a critical volume was used to study the constraint loss phenomenon. Within the framework of this model, the strong toughness increase by reducing the specimen size could be satisfactorily explained.

  2. Potential energy curves and electronic structure of 3d transition metal hydrides and their cations

    NASA Astrophysics Data System (ADS)

    Goel, Satyender; Masunov, Artëm E.

    2008-12-01

    We investigate gas-phase neutral and cationic hydrides formed by 3d transition metals from Sc to Cu with density functional theory (DFT) methods. The performance of two exchange-correlation functionals, Boese-Martin for kinetics (BMK) and Tao-Perdew-Staroverov-Scuseria (TPSS), in predicting bond lengths and energetics, electronic structures, dipole moments, and ionization potentials is evaluated in comparison with available experimental data. To ensure a unique self-consistent field (SCF) solution, we use stability analysis, Fermi smearing, and continuity analysis of the potential energy curves. Broken-symmetry approach was adapted in order to get the qualitatively correct description of the bond dissociation. We found that on average BMK predicted values of dissociation energies and ionization potentials are closer to experiment than those obtained with high level wave function theory methods. This agreement deteriorates quickly when the fraction of the Hartree-Fock exchange in DFT functional is decreased. Natural bond orbital (NBO) population analysis was used to describe the details of chemical bonding in the systems studied. The multireference character in the wave function description of the hydrides is reproduced in broken-symmetry DFT description, as evidenced by NBO analysis. We also propose a new scheme to correct for spin contamination arising in broken-symmetry DFT approach. Unlike conventional schemes, our spin correction is introduced for each spin-polarized electron pair individually and therefore is expected to yield more accurate energy values. We derive an expression to extract the energy of the pure singlet state from the energy of the broken-symmetry DFT description of the low spin state and the energies of the high spin states (pentuplet and two spin-contaminated triplets in the case of two spin-polarized electron pairs). The high spin states are build with canonical natural orbitals and do not require SCF convergence.

  3. First Principles Study of Effect of 3d Transition Metal-Doped Zinc Oxide on Gas Sensitivity

    NASA Astrophysics Data System (ADS)

    Qiu, Zhiyong; Murakami, Ri-Ichi

    Two series models were developed in order to investigate the gas sensitivity of 3d transition metal-doped zinc oxide (ZnO) materials. Software based on a discrete variation method (DVM) within the framework of density functional theory was used to calculate the electronic structures of the models. It was possible to determine gas sensitivity using the calculated results, from which a relationship between electronic properties and gas sensitivity was formed. The results showed that doping the transition metals greatly affected the gas sensitivity of ZnO-based materials. The main effect was attributed to the change in carrier concentration. On the contrary, the doping of transition metals had a negligible effect on the mobility of ZnO-based materials. Titanium or iron doped-ZnO is thus expected to have the best gas sensitivity of all of the 3d transition metal-doped ZnO materials.

  4. SIMULATIONS OF 2D AND 3D THERMOCAPILLARY FLOWS BY A LEAST-SQUARES FINITE ELEMENT METHOD. (R825200)

    EPA Science Inventory

    Numerical results for time-dependent 2D and 3D thermocapillary flows are presented in this work. The numerical algorithm is based on the Crank-Nicolson scheme for time integration, Newton's method for linearization, and a least-squares finite element method, together with a matri...

  5. Electronic spectroscopy and electronic structure of the smallest metal clusters: the diatomic 3D transition metal aluminides

    NASA Astrophysics Data System (ADS)

    Behm, Jane M.; Morse, Michael D.

    1994-06-01

    A systematic study of the electronic spectroscopy, electronic structure, and chemical bonding has been initiated for the 3d series of diatomic transition metal aluminides. This report provides a review of the progress to date, with specific emphasis on AlCa, AlV, AlCr, AlMn, AlCo, AlNi, AlCu, and AlZn.

  6. The MHOST finite element program: 3-D inelastic analysis methods for hot section components. Volume 3: Systems' manual

    NASA Technical Reports Server (NTRS)

    Nakazawa, Shohei

    1989-01-01

    The internal structure is discussed of the MHOST finite element program designed for 3-D inelastic analysis of gas turbine hot section components. The computer code is the first implementation of the mixed iterative solution strategy for improved efficiency and accuracy over the conventional finite element method. The control structure of the program is covered along with the data storage scheme and the memory allocation procedure and the file handling facilities including the read and/or write sequences.

  7. Transition to Turbulence and Effect of Initial Conditions on 3D Compressible Mixing in Planar Blast-wave-driven Systems

    SciTech Connect

    Miles, A R; Edwards, M J; Greenough, J A

    2004-11-08

    Perturbations on an interface driven by a strong blast wave grow in time due to a combination of Rayleigh-Taylor, Richtmyer-Meshkov, and decompression effects. In this paper, results from three-dimensional numerical simulations of such a system under drive conditions to be attainable on the National Ignition Facility [E. M. Campbell, Laser Part. Beams, 9(2), 209 (1991)] are presented. Using the multi-physics, adaptive mesh refinement, higher order Godunov Eulerian hydrocode, Raptor [L. H. Howell and J.A. Greenough, J. Comp. Phys. 184, 53 (2003)], the late nonlinear instability evolution, including transition to turbulence, is considered for various multimode perturbation spectra. The 3D post-transition state differs from the 2D result, but the process of transition proceeds similarly in both 2D and 3D. The turbulent mixing transition results in a reduction in the growth rate of the mixing layer relative to its pre-transition value and, in the case of the bubble front, relative to the 2D result. The post-transition spike front velocity is approximately the same in 2D and 3D. Implications for hydrodynamic mixing in core-collapse supernova are discussed.

  8. Parallel Finite Element Solution of 3D Rayleigh-Benard-Marangoni Flows

    NASA Technical Reports Server (NTRS)

    Carey, G. F.; McLay, R.; Bicken, G.; Barth, B.; Pehlivanov, A.

    1999-01-01

    A domain decomposition strategy and parallel gradient-type iterative solution scheme have been developed and implemented for computation of complex 3D viscous flow problems involving heat transfer and surface tension effects. Details of the implementation issues are described together with associated performance and scalability studies. Representative Rayleigh-Benard and microgravity Marangoni flow calculations and performance results on the Cray T3D and T3E are presented. The work is currently being extended to tightly-coupled parallel "Beowulf-type" PC clusters and we present some preliminary performance results on this platform. We also describe progress on related work on hierarchic data extraction for visualization.

  9. Analysis of surface cracks at hole by a 3-D weight function method with stresses from finite element method

    NASA Technical Reports Server (NTRS)

    Zhao, W.; Newman, J. C., Jr.; Sutton, M. A.; Shivakumar, K. N.; Wu, X. R.

    1995-01-01

    Parallel with the work in Part-1, stress intensity factors for semi-elliptical surface cracks emanating from a circular hole are determined. The 3-D weight function method with the 3D finite element solutions for the uncracked stress distribution as in Part-1 is used for the analysis. Two different loading conditions, i.e. remote tension and wedge loading, are considered for a wide range in geometrical parameters. Both single and double surface cracks are studied and compared with other solutions available in the literature. Typical crack opening displacements are also provided.

  10. Meshing Preprocessor for the Mesoscopic 3D Finite Element Simulation of 2D and Interlock Fabric Deformation

    NASA Astrophysics Data System (ADS)

    Wendling, A.; Daniel, J. L.; Hivet, G.; Vidal-Sallé, E.; Boisse, P.

    2015-12-01

    Numerical simulation is a powerful tool to predict the mechanical behavior and the feasibility of composite parts. Among the available numerical approaches, as far as woven reinforced composites are concerned, 3D finite element simulation at the mesoscopic scale leads to a good compromise between realism and complexity. At this scale, the fibrous reinforcement is modeled by an interlacement of yarns assumed to be homogeneous that have to be accurately represented. Among the numerous issues induced by these simulations, the first one consists in providing a representative meshed geometrical model of the unit cell at the mesoscopic scale. The second one consists in enabling a fast data input in the finite element software (contacts definition, boundary conditions, elements reorientation, etc.) so as to obtain results within reasonable time. Based on parameterized 3D CAD modeling tool of unit-cells of dry fabrics already developed, this paper presents an efficient strategy which permits an automated meshing of the models with 3D hexahedral elements and to accelerate of several orders of magnitude the simulation data input. Finally, the overall modeling strategy is illustrated by examples of finite element simulation of the mechanical behavior of fabrics.

  11. Comparison of Gap Elements and Contact Algorithm for 3D Contact Analysis of Spiral Bevel Gears

    NASA Technical Reports Server (NTRS)

    Bibel, G. D.; Tiku, K.; Kumar, A.; Handschuh, R.

    1994-01-01

    Three dimensional stress analysis of spiral bevel gears in mesh using the finite element method is presented. A finite element model is generated by solving equations that identify tooth surface coordinates. Contact is simulated by the automatic generation of nonpenetration constraints. This method is compared to a finite element contact analysis conducted with gap elements.

  12. A shell element for computing 3D eddy currents -- Applications to transformers

    SciTech Connect

    Guerin, C.; Tanneau, G.; Meunier, G.; Labie, P.; Ngnegueu, T.; Sacotte, M.

    1995-05-01

    A skin depth-independent shell element to model thin conducting sheets is described in a finite element context. This element takes into account the field variation through depth due to skin effect. The finite element formulation is first described, then boundary conditions at the edge of conducting shells and the possibility of describing non conducting line gaps and holes are discussed. Finally, a computation of an earthing transformer model with an aluminium shield modelled with shell elements is presented.

  13. 3D element imaging using NSECT for the detection of renal cancer: a simulation study in MCNP

    NASA Astrophysics Data System (ADS)

    Viana, R. S.; Agasthya, G. A.; Yoriyaz, H.; Kapadia, A. J.

    2013-09-01

    This work describes a simulation study investigating the application of neutron stimulated emission computed tomography (NSECT) for noninvasive 3D imaging of renal cancer in vivo. Using MCNP5 simulations, we describe a method of diagnosing renal cancer in the body by mapping the 3D distribution of elements present in tumors using the NSECT technique. A human phantom containing the kidneys and other major organs was modeled in MCNP5. The element composition of each organ was based on values reported in literature. The two kidneys were modeled to contain elements reported in renal cell carcinoma (RCC) and healthy kidney tissue. Simulated NSECT scans were executed to determine the 3D element distribution of the phantom body. Elements specific to RCC and healthy kidney tissue were then analyzed to identify the locations of the diseased and healthy kidneys and generate tomographic images of the tumor. The extent of the RCC lesion inside the kidney was determined using 3D volume rendering. A similar procedure was used to generate images of each individual organ in the body. Six isotopes were studied in this work—32S, 12C, 23Na, 14N, 31P and 39K. The results demonstrated that through a single NSECT scan performed in vivo, it is possible to identify the location of the kidneys and other organs within the body, determine the extent of the tumor within the organ, and to quantify the differences between cancer and healthy tissue-related isotopes with p ≤ 0.05. All of the images demonstrated appropriate concentration changes between the organs, with some discrepancy observed in 31P, 39K and 23Na. The discrepancies were likely due to the low concentration of the elements in the tissue that were below the current detection sensitivity of the NSECT technique.

  14. iBem3D, a three-dimensional iterative boundary element method using angular dislocations for modeling geologic structures

    NASA Astrophysics Data System (ADS)

    Maerten, F.; Maerten, L.; Pollard, D. D.

    2014-11-01

    Most analytical solutions to engineering or geological problems are limited to simple geometries. For example, analytical solutions have been found to solve for stresses around a circular hole in a plate. To solve more complex problems, mathematicians and engineers have developed powerful computer-aided numerical methods, which can be categorized into two main types: differential methods and integral methods. The finite element method (FEM) is a differential method that was developed in the 1950s and is one of the most commonly used numerical methods today. Since its development, other differential methods, including the boundary element method (BEM), have been developed to solve different types of problems. The purpose of this paper is to describe iBem3D, formally called Poly3D, a C++ and modular 3D boundary element computer program based on the theory of angular dislocations for modeling three-dimensional (3D) discontinuities in an elastic, heterogeneous, isotropic whole- or half-space. After 20 years and more than 150 scientific publications, we present in detail the formulation behind this method, its enhancements over the years as well as some important applications in several domains of the geosciences. The main advantage of using this formulation, for describing geological objects such as faults, resides in the possibility of modeling complex geometries without gaps and overlaps between adjacent triangular dislocation elements, which is a significant shortcoming for models using rectangular dislocation elements. Reliability, speed, simplicity, and accuracy are enhanced in the latest version of the computer code. Industrial applications include subseismic fault modeling, fractured reservoir modeling, interpretation and validation of fault connectivity and reservoir compartmentalization, depleted area and fault reactivation, and pressurized wellbore stability. Academic applications include earthquake and volcano monitoring, hazard mitigation, and slope

  15. Repumping of ultracold strontium atoms using the ^3P2 - ^3D2 transition

    NASA Astrophysics Data System (ADS)

    Mickelson, P. G.; Martinez de Escobar, Y. N.; Traverso, A. J.; Killian, T. C.

    2008-05-01

    We discuss recent experiments involving ultracold strontium. Using a commercially-available 3 micron laser, we repump atoms out of the ^3P2 level via the ^3D2 state and gain almost a factor of 10 in the number of atoms in our system. This increase in the signal-to-noise ratio enables improved spectroscopy of strontium in our optical trap.

  16. Epithelial-to-mesenchymal transition in pancreatic ductal adenocarcinoma: Characterization in a 3D-cell culture model

    PubMed Central

    Gagliano, Nicoletta; Celesti, Giuseppe; Tacchini, Lorenza; Pluchino, Stefano; Sforza, Chiarella; Rasile, Marco; Valerio, Vincenza; Laghi, Luigi; Conte, Vincenzo; Procacci, Patrizia

    2016-01-01

    AIM: To analyze the effect of three-dimensional (3D)-arrangement on the expression of epithelial-to-mesenchymal transition markers in pancreatic adenocarcinoma (PDAC) cells. METHODS: HPAF-II, HPAC, and PL45 PDAC cells were cultured in either 2D-monolayers or 3D-spheroids. Ultrastructure was analyzed by transmission electron microscopy. The expression of E-cadherin, β-catenin, N-cadherin, collagen type I (COL-I), vimentin, α-smooth muscle actin (αSMA), and podoplanin was assayed by confocal microscopy in cells cultured on 12-mm diameter round coverslips and in 3D-spheroids. Gene expression for E-cadherin, Snail, Slug, Twist, Zeb1, and Zeb2 was quantified by real-time PCR. E-cadherin protein level and its electrophoretic pattern were studied by Western blot in cell lysates obtained from cells grown in 2D-monolayers and 3D-spheroids. RESULTS: The E-cadherin/β-catenin complex was expressed in a similar way in plasma membrane cell boundaries in both 2D-monolayers and 3D-spheroids. E-cadherin increased in lysates obtained from 3D-spheroids, while cleavage fragments were more evident in 2D-monolayers. N-cadherin expression was observed in very few PDAC cells grown in 2D-monolayers, but was more evident in 3D-spheroids. Some cells expressing COL-I were observed in 3D-spheroids. Podoplanin, expressed in collectively migrating cells, and αSMA were similarly expressed in both experimental conditions. The concomitant maintenance of the E-cadherin/β-catenin complex at cell boundaries supports the hypothesis of a collective migration for these cells, which is consistent with podoplanin expression. CONCLUSION: We show that a 3D-cell culture model could provide deeper insight into understanding the biology of PDAC and allow for the detection of marked differences in the phenotype of PDAC cells grown in 3D-spheroids. PMID:27182158

  17. 3D controlled-source electromagnetic modeling in anisotropic medium using edge-based finite element method

    NASA Astrophysics Data System (ADS)

    Cai, Hongzhu; Xiong, Bin; Han, Muran; Zhdanov, Michael

    2014-12-01

    This paper presents a linear edge-based finite element method for numerical modeling of 3D controlled-source electromagnetic data in an anisotropic conductive medium. We use a nonuniform rectangular mesh in order to capture the rapid change of diffusive electromagnetic field within the regions of anomalous conductivity and close to the location of the source. In order to avoid the source singularity, we solve Maxwell's equation with respect to anomalous electric field. The nonuniform rectangular mesh can be transformed to hexahedral mesh in order to simulate the bathymetry effect. The sparse system of finite element equations is solved using a quasi-minimum residual method with a Jacobian preconditioner. We have applied the developed algorithm to compute a typical MCSEM response over a 3D model of a hydrocarbon reservoir located in both isotropic and anisotropic mediums. The modeling results are in a good agreement with the solutions obtained by the integral equation method.

  18. On a 3-D singularity element for computation of combined mode stress intensities

    NASA Technical Reports Server (NTRS)

    Atluri, S. N.; Kathiresan, K.

    1976-01-01

    A special three-dimensional singularity element is developed for the computation of combined modes 1, 2, and 3 stress intensity factors, which vary along an arbitrarily curved crack front in three dimensional linear elastic fracture problems. The finite element method is based on a displacement-hybrid finite element model, based on a modified variational principle of potential energy, with arbitrary element interior displacements, interelement boundary displacements, and element boundary tractions as variables. The special crack-front element used in this analysis contains the square root singularity in strains and stresses, where the stress-intensity factors K(1), K(2), and K(3) are quadratically variable along the crack front and are solved directly along with the unknown nodal displacements.

  19. 3D Finite Element Analysis of Spider Non-isothermal Forging Process

    NASA Astrophysics Data System (ADS)

    Niu, Ling; Wei, Wei; Wei, Kun Xia; Alexandrov, Igor V.; Hu, Jing

    2016-06-01

    The differences of effective stress, effective strain, velocity field, and the load-time curves between the spider isothermal and non-isothermal forging processes are investigated by making full use of 3D FEA, and verified by the production experiment of spider forging. Effective stress is mainly concentrated on the pin, and becomes lower closer to the front of the pin. The maximum effective strain in the non-isothermal forging is lower than that in the isothermal. The great majority of strain in the non-isothermal forging process is 1.76, which is larger than the strain of 1.31 in the isothermal forging. The maximum load required in the isothermal forging is higher than that in the non-isothermal. The maximum experimental load and deformation temperature in the spider production are in good agreement with those in the non-isothermal FEA. The results indicate that the non-isothermal 3D FEA results can guide the design of the spider forging process.

  20. 3s- and 3p-core level excitations in 3d-transition metal oxides from electron-energy-loss spectroscopy

    NASA Astrophysics Data System (ADS)

    Steiner, P.; Zimmermann, R.; Reinert, F.; Engel, Th.; Hüfner, S.

    1995-03-01

    3s- and 3p-core level excitations for a large number of 3d-transition metal oxides, with a formal 3d occupation from 3d0 to 3d10, have been measured by electron energy loss spectroscopy in reflection geometry (REELS) with primary energies 200 eV≤ E 0≤1600 eV. Their intensities decrease systematically with the formal 3d-count, classifying them as transitions to empty 3d-states. The structure of the 3s excitations is analysed in detail and is compared to the 3s-XPS photoemission spectra of the samples. This 3s-REELS structure and its change with the 3d occupation can be explained by the assumption that the excitation arises mainly from a 3s23dn→3s13dn+1 quadrupole transition.

  1. Salt as a 3D element in structural modelling - example from the Central European Basin System

    NASA Astrophysics Data System (ADS)

    Maystrenko, Y. P.; Scheck-Wenderoth, M.; Bayer, U.

    2010-12-01

    The Central European Basin System (CEBS) covers the northern part of Central and Western Europe and contains up to 12 km of Permian to Cenozoic deposits. Initiated in the Early Permian, the Central European Basin System accumulated Lower Permian clastics overlain by significant amount of Upper Permian (Zechstein) salt. Post-Permian differentiation of the basin system was controlled by several phases of tectonic activity. These tectonic phases not only provoked regional shifts in subsidence and erosion but also triggered movements of the Upper Permian (Zechstein) salt. Salt rise strongly influenced the Meso-Cenozoic structural evolution in terms of mechanical decoupling of the sedimentary cover from its basement. As a result of several phases of salt tectonics, the CEBS displays a wide variety of salt structures (walls, diapirs and pillows). In order to investigate the interaction of salt movements, deposition and tectonics, the 3D structural model of the CEBS has been constructed covering the entire salt basin (Northern and Southern Permian basins). Seismic interpretation and 3D backstripping have been used to investigate both the present-day structure and the evolution of the CEBS. 3D backstripping includes 3D salt redistribution in response to the changing load conditions in the salt cover. The results of 3D modelling of salt movements and seismic data indicate that the primary initiation of salt movements occurred during the Triassic. The Triassic regional extensional event initiated a phase of salt movements within the coeval depocenters of the CEBS, such as the Glueckstadt Graben, the Horn Graben, the Fjerritslev Trough and the adjacent Himmerland Graben in Denmark, as well as the Polish Basin. The Early Triassic (Buntsandstein) and the Late Triassic (Middle-Late Keuper) extensional events triggered strongest salt movements within the central part of the Glueckstadt Graben. During the Late Jurassic-Early Cretaceous, major erosion regionally truncated the study

  2. Energy Dispersive X-ray Tomography for 3D Elemental Mapping of Individual Nanoparticles

    PubMed Central

    Slater, Thomas J. A.; Lewis, Edward A.; Haigh, Sarah J.

    2016-01-01

    Energy dispersive X-ray spectroscopy within the scanning transmission electron microscope (STEM) provides accurate elemental analysis with high spatial resolution, and is even capable of providing atomically resolved elemental maps. In this technique, a highly focused electron beam is incident upon a thin sample and the energy of emitted X-rays is measured in order to determine the atomic species of material within the beam path. This elementally sensitive spectroscopy technique can be extended to three dimensional tomographic imaging by acquiring multiple spectrum images with the sample tilted along an axis perpendicular to the electron beam direction. Elemental distributions within single nanoparticles are often important for determining their optical, catalytic and magnetic properties. Techniques such as X-ray tomography and slice and view energy dispersive X-ray mapping in the scanning electron microscope provide elementally sensitive three dimensional imaging but are typically limited to spatial resolutions of > 20 nm. Atom probe tomography provides near atomic resolution but preparing nanoparticle samples for atom probe analysis is often challenging. Thus, elementally sensitive techniques applied within the scanning transmission electron microscope are uniquely placed to study elemental distributions within nanoparticles of dimensions 10-100 nm. Here, energy dispersive X-ray (EDX) spectroscopy within the STEM is applied to investigate the distribution of elements in single AgAu nanoparticles. The surface segregation of both Ag and Au, at different nanoparticle compositions, has been observed. PMID:27403838

  3. 3D microband boundary alignments and transitions in a cold rolled commercial purity aluminum alloy

    SciTech Connect

    George, C.; Soe, B.; King, K.; Quadir, M.Z.; Ferry, M.; Bassman, L.

    2013-05-15

    In the study of microband formation during plastic deformation of face centered cubic metals and alloys, two theories have been proposed regarding the orientations of their boundaries: (i) they are aligned parallel to crystallographic planes associated with dislocation glide (i.e. (111) planes in FCC metals), or (ii) they are aligned in accordance with the macroscopic stress state generated during deformation. In this study, high resolution 3D electron backscatter diffraction (3D EBSD) was used to investigate the morphology and crystallographic nature of microband boundaries within a 19 × 9 × 8.6 μm volume of a deformed grain in commercial purity aluminum cold rolled to 22% reduction. It was found that microband boundaries correspond to both theories of orientation. Additionally, a single surface may contain both crystallographic and non-crystallographic alignments. Misorientations across boundaries in the regions of microband triple junctions have been identified for both boundary alignments. - Highlights: ► Reconstruction of a 3D volume of crystallographic orientations from EBSD data ► Subgrain features accurately reconstructed using specially designed strategies. ► Microband boundaries contain crystallographic and non-crystallographic alignments. ► Boundaries form by crystallographic process but rotate to non-crystallographic.

  4. Interactive 3D Visualization: An Important Element in Dealing with Increasing Data Volumes and Decreasing Resources

    NASA Astrophysics Data System (ADS)

    Gee, L.; Reed, B.; Mayer, L.

    2002-12-01

    Recent years have seen remarkable advances in sonar technology, positioning capabilities, and computer processing power that have revolutionized the way we image the seafloor. The US Naval Oceanographic Office (NAVOCEANO) has updated its survey vessels and launches to the latest generation of technology and now possesses a tremendous ocean observing and mapping capability. However, the systems produce massive amounts of data that must be validated prior to inclusion in various bathymetry, hydrography, and imagery products. The key to meeting the challenge of the massive data volumes was to change the approach that required every data point be viewed. This was achieved with the replacement of the traditional line-by-line editing approach with an automated cleaning module, and an area-based editor. The approach includes a unique data structure that enables the direct access to the full resolution data from the area based view, including a direct interface to target files and imagery snippets from mosaic and full resolution imagery. The increased data volumes to be processed also offered tremendous opportunities in terms of visualization and analysis, and interactive 3D presentation of the complex multi-attribute data provided a natural complement to the area based processing. If properly geo-referenced and treated, the complex data sets can be presented in a natural and intuitive manner that allows the integration of multiple components each at their inherent level of resolution and without compromising the quantitative nature of the data. Artificial sun-illumination, shading, and 3-D rendering are used with digital bathymetric data to form natural looking and easily interpretable, yet quantitative, landscapes that allow the user to rapidly identify the data requiring further processing or analysis. Color can be used to represent depth or other parameters (like backscatter, quality factors or sediment properties), which can be draped over the DTM, or high resolution

  5. Development and testing of stable, invariant, isoparametric curvilinear 2- and 3-D hybrid-stress elements

    NASA Technical Reports Server (NTRS)

    Punch, E. F.; Atluri, S. N.

    1984-01-01

    Linear and quadratic Serendipity hybrid-stress elements are examined in respect of stability, coordinate invariance, and optimality. A formulation based upon symmetry group theory successfully addresses these issues in undistorted geometries and is fully detailed for plane elements. The resulting least-order stable invariant stress polynomials can be applied as astute approximations in distorted cases through a variety of tensor components and variational principles. A distortion sensitivity study for two- and three-dimensional elements provides favorable numerical comparisons with the assumed displacement method.

  6. High sensitivity and high resolution element 3D analysis by a combined SIMS-SPM instrument.

    PubMed

    Fleming, Yves; Wirtz, Tom

    2015-01-01

    Using the recently developed SIMS-SPM prototype, secondary ion mass spectrometry (SIMS) data was combined with topographical data from the scanning probe microscopy (SPM) module for five test structures in order to obtain accurate chemical 3D maps: a polystyrene/polyvinylpyrrolidone (PS/PVP) polymer blend, a nickel-based super-alloy, a titanium carbonitride-based cermet, a reticle test structure and Mg(OH)2 nanoclusters incorporated inside a polymer matrix. The examples illustrate the potential of this combined approach to track and eliminate artefacts related to inhomogeneities of the sputter rates (caused by samples containing various materials, different phases or having a non-flat surface) and inhomogeneities of the secondary ion extraction efficiencies due to local field distortions (caused by topography with high aspect ratios). In this respect, this paper presents the measured relative sputter rates between PVP and PS as well as in between the different phases of the TiCN cermet. PMID:26171285

  7. High sensitivity and high resolution element 3D analysis by a combined SIMS-SPM instrument.

    PubMed

    Fleming, Yves; Wirtz, Tom

    2015-01-01

    Using the recently developed SIMS-SPM prototype, secondary ion mass spectrometry (SIMS) data was combined with topographical data from the scanning probe microscopy (SPM) module for five test structures in order to obtain accurate chemical 3D maps: a polystyrene/polyvinylpyrrolidone (PS/PVP) polymer blend, a nickel-based super-alloy, a titanium carbonitride-based cermet, a reticle test structure and Mg(OH)2 nanoclusters incorporated inside a polymer matrix. The examples illustrate the potential of this combined approach to track and eliminate artefacts related to inhomogeneities of the sputter rates (caused by samples containing various materials, different phases or having a non-flat surface) and inhomogeneities of the secondary ion extraction efficiencies due to local field distortions (caused by topography with high aspect ratios). In this respect, this paper presents the measured relative sputter rates between PVP and PS as well as in between the different phases of the TiCN cermet.

  8. GENSURF: A mesh generator for 3D finite element analysis of surface and corner cracks in finite thickness plates subjected to mode-1 loadings

    NASA Technical Reports Server (NTRS)

    Raju, I. S.

    1992-01-01

    A computer program that generates three-dimensional (3D) finite element models for cracked 3D solids was written. This computer program, gensurf, uses minimal input data to generate 3D finite element models for isotropic solids with elliptic or part-elliptic cracks. These models can be used with a 3D finite element program called surf3d. This report documents this mesh generator. In this manual the capabilities, limitations, and organization of gensurf are described. The procedures used to develop 3D finite element models and the input for and the output of gensurf are explained. Several examples are included to illustrate the use of this program. Several input data files are included with this manual so that the users can edit these files to conform to their crack configuration and use them with gensurf.

  9. Confocal (micro)-XRF for 3D anlaysis of elements distribution in hot environmental particles

    SciTech Connect

    Bielewski, M; Eriksson, M; Himbert, J; Simon, R; Betti, M; Hamilton, T F

    2007-11-27

    Studies on the fate and transport of radioactive contaminates in the environment are often constrained by a lack of knowledge on the elemental distribution and general behavior of particulate bound radionuclides contained in hot particles. A number of hot particles were previously isolated from soil samples collected at former U.S. nuclear test sites in the Marshall Islands and characterized using non-destructive techniques [1]. The present investigation at HASYLAB is a part of larger research program at ITU regarding the characterization of environmental radioactive particles different locations and source-terms. Radioactive particles in the environment are formed under a number of different release scenarios and, as such, their physicochemical properties may provide a basis for identifying source-term specific contamination regimes. Consequently, studies on hot particles are not only important in terms of studying the elemental composition and geochemical behavior of hot particles but may also lead to advances in assessing the long-term impacts of radioactive contamination on the environment. Six particles isolated from soil samples collected at the Marshall Islands were studied. The element distribution in the particles was determined by confocal {micro}-XRF analysis using the ANKA FLUO beam line. The CRL (compound refractive lens) was used to focus the exciting beam and the polycapillary half lens to collimate the detector. The dimensions of confocal spot were measured by 'knife edge scanning' method with thin gold structure placed at Si wafer. The values of 3.1 x 1.4 x 18.4 {micro}m were achieved if defined as FWHMs of measured L?intensity profiles and when the19.1 keV exciting radiation was used. The collected XRF spectra were analyzed offline with AXIL [2] software to obtain net intensities of element characteristic lines.Further data processing and reconstruction of element distribution was done with the software 'R' [3] dedicated for statistical

  10. Stress analysis of 3D complex geometries using the scaled boundary polyhedral finite elements

    NASA Astrophysics Data System (ADS)

    Talebi, Hossein; Saputra, Albert; Song, Chongmin

    2016-08-01

    While dominating the numerical stress analysis of solids, the finite element method requires a mesh to conform to the surface of the geometry. Thus the mesh generation of three dimensional complex structures often require tedious human interventions. In this paper, we present a formulation for arbitrary polyhedral elements based on the scaled boundary finite element method, which reduces the difficulties in automatic mesh generation. We also propose a simple method to generate polyhedral meshes with local refinements. The mesh generation method is based on combining an octree mesh with surfaces defined using signed distance functions. Through several numerical examples, we verify the results, study the convergence behaviour and depict the many advantages and capabilities of the presented method. This contribution is intended to assist us to eventually frame a set of numerical methods and associated tools for the full automation of the engineering analysis where minimal human interaction is needed.

  11. Simulation of 3D tumor cell growth using nonlinear finite element method.

    PubMed

    Dong, Shoubing; Yan, Yannan; Tang, Liqun; Meng, Junping; Jiang, Yi

    2016-01-01

    We propose a novel parallel computing framework for a nonlinear finite element method (FEM)-based cell model and apply it to simulate avascular tumor growth. We derive computation formulas to simplify the simulation and design the basic algorithms. With the increment of the proliferation generations of tumor cells, the FEM elements may become larger and more distorted. Then, we describe a remesh and refinement processing of the distorted or over large finite elements and the parallel implementation based on Message Passing Interface to improve the accuracy and efficiency of the simulation. We demonstrate the feasibility and effectiveness of the FEM model and the parallelization methods in simulations of early tumor growth. PMID:26213205

  12. 3-d finite element model development for biomechanics: a software demonstration

    SciTech Connect

    Hollerbach, K.; Hollister, A.M.; Ashby, E.

    1997-03-01

    Finite element analysis is becoming an increasingly important part of biomechanics and orthopedic research, as computational resources become more powerful, and data handling algorithms become more sophisticated. Until recently, tools with sufficient power did not exist or were not accessible to adequately model complicated, three-dimensional, nonlinear biomechanical systems. In the past, finite element analyses in biomechanics have often been limited to two-dimensional approaches, linear analyses, or simulations of single tissue types. Today, we have the resources to model fully three-dimensional, nonlinear, multi-tissue, and even multi-joint systems. The authors will present the process of developing these kinds of finite element models, using human hand and knee examples, and will demonstrate their software tools.

  13. Stress analysis of 3D complex geometries using the scaled boundary polyhedral finite elements

    NASA Astrophysics Data System (ADS)

    Talebi, Hossein; Saputra, Albert; Song, Chongmin

    2016-10-01

    While dominating the numerical stress analysis of solids, the finite element method requires a mesh to conform to the surface of the geometry. Thus the mesh generation of three dimensional complex structures often require tedious human interventions. In this paper, we present a formulation for arbitrary polyhedral elements based on the scaled boundary finite element method, which reduces the difficulties in automatic mesh generation. We also propose a simple method to generate polyhedral meshes with local refinements. The mesh generation method is based on combining an octree mesh with surfaces defined using signed distance functions. Through several numerical examples, we verify the results, study the convergence behaviour and depict the many advantages and capabilities of the presented method. This contribution is intended to assist us to eventually frame a set of numerical methods and associated tools for the full automation of the engineering analysis where minimal human interaction is needed.

  14. DYNA3D Finite Element Analysis of Steam Explosion Loads on a Pedestal Wall Design

    SciTech Connect

    Noble, C R

    2007-01-18

    The objective of this brief report is to document the ESBWR pedestal wall finite element analyses that were performed as a quick turnaround effort in July 2005 at Lawrence Livermore National Laboratory and describe the assumptions and failure criteria used for these analyses [Ref 4]. The analyses described within are for the pedestal wall design that included an internal steel liner. The goal of the finite element analyses was to assist in determining the load carrying capacity of the ESBWR pedestal wall subjected to an impulsive pressure generated by a steam explosion.

  15. High sensitivity and high resolution element 3D analysis by a combined SIMS–SPM instrument

    PubMed Central

    Wirtz, Tom

    2015-01-01

    Summary Using the recently developed SIMS–SPM prototype, secondary ion mass spectrometry (SIMS) data was combined with topographical data from the scanning probe microscopy (SPM) module for five test structures in order to obtain accurate chemical 3D maps: a polystyrene/polyvinylpyrrolidone (PS/PVP) polymer blend, a nickel-based super-alloy, a titanium carbonitride-based cermet, a reticle test structure and Mg(OH)2 nanoclusters incorporated inside a polymer matrix. The examples illustrate the potential of this combined approach to track and eliminate artefacts related to inhomogeneities of the sputter rates (caused by samples containing various materials, different phases or having a non-flat surface) and inhomogeneities of the secondary ion extraction efficiencies due to local field distortions (caused by topography with high aspect ratios). In this respect, this paper presents the measured relative sputter rates between PVP and PS as well as in between the different phases of the TiCN cermet. PMID:26171285

  16. Orthodontic intrusion of maxillary incisors: a 3D finite element method study

    PubMed Central

    Saga, Armando Yukio; Maruo, Hiroshi; Argenta, Marco André; Maruo, Ivan Toshio; Tanaka, Orlando Motohiro

    2016-01-01

    Objective: In orthodontic treatment, intrusion movement of maxillary incisors is often necessary. Therefore, the objective of this investigation is to evaluate the initial distribution patterns and magnitude of compressive stress in the periodontal ligament (PDL) in a simulation of orthodontic intrusion of maxillary incisors, considering the points of force application. Methods: Anatomic 3D models reconstructed from cone-beam computed tomography scans were used to simulate maxillary incisors intrusion loading. The points of force application selected were: centered between central incisors brackets (LOAD 1); bilaterally between the brackets of central and lateral incisors (LOAD 2); bilaterally distal to the brackets of lateral incisors (LOAD 3); bilaterally 7 mm distal to the center of brackets of lateral incisors (LOAD 4). Results and Conclusions: Stress concentrated at the PDL apex region, irrespective of the point of orthodontic force application. The four load models showed distinct contour plots and compressive stress values over the midsagittal reference line. The contour plots of central and lateral incisors were not similar in the same load model. LOAD 3 resulted in more balanced compressive stress distribution. PMID:27007765

  17. Visualization methods for high-resolution, transient, 3-D, finite element situations

    SciTech Connect

    Christon, M.A.

    1995-01-10

    Scientific visualization is the process whereby numerical data is transformed into a visual form to augment the process of discovery and understanding. Visualizing the data generated by large-scale, transient, three-dimensional finite element simulations poses many challenges due to geometric complexity, the presence of multiple materials and multiple element types, and the inherent unstructured nature of the meshes. In this paper, the direct use of finite element data structures, nodal assembly procedures, and element interpolants for volumetric adaptive surface extraction, surface rendering, vector grids and particle tracing is discussed. A brief description of a {open_quotes}direct-to-disk{close_quotes} animation system is presented, and case studies which demonstrate the use of isosurfaces, vector plots, cutting planes, reference surfaces and particle tracing are then discussed in the context of several case studies for transient incompressible viscous flow, and acoustic fluid-structure interaction simulations. An overview of the implications of massively parallel computers on visualization is presented to highlight the issues in parallel visualization methodology, algorithms. data locality and the ultimate requirements for temporary and archival data storage and network bandwidth.

  18. Spectroscopic Investigation of the Odd-Parity 3 d 2 D → nf 2 F Transitions of Neutral Sodium

    NASA Astrophysics Data System (ADS)

    Nadeem, A.; Shah, M.; Shahzada, S.; Ahmed, M.; Haq, S. U.

    2015-11-01

    We report new experimental data on term energies and effective quantum numbers of the odd parity Rydberg states of sodium in the 40687-41408 cm-1 energy range. The experiment was performed using a two-color scheme of three-photon laser excitation in conjunction with a thermionic diode ion detector. The new observation includes much extended nf 2 F (12 ≤ n ≤ 51) series excited from the 3 d 2 D intermediate state. In addition, oscillator strengths of the 3 d 2 D → nf 2 F (16 ≤ n ≤ 45) Rydberg transitions have been determined and a complete picture is presented from n = 4-45 incorporating the present work and earlier computed results.

  19. Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

    NASA Astrophysics Data System (ADS)

    Uzunova, Ellie L.; Mikosch, Hans; Nikolov, Georgi St.

    2008-03-01

    The 3d-element transition metal dioxide MO2, peroxide M(O2), and superoxide MOO clusters (M=Sc-Zn), are studied by density functional theory with the B1LYP functional. The reliability of the methods and basis sets employed was tested by a reinvestigation of the monoxides, for which a database of experimental data is available. The global minima on the M+O2 potential energy surfaces correspond to dioxide structure, the only exception being CuOO, with a superoxide structure. All Zn dioxygen clusters are thermodynamically unstable-their ground states lie higher than the dissociation limit to Zn+O2. Our calculations are in favor of the high-spin configurations for the FeO2, CoO2, and NiO2 ground states, which are still a subject of extensive theoretical and experimental studies. These assignments are confirmed by the coupled-cluster method, CCSD(T), except for NiO2. Based on the existence of a stable NiO2 monoanion in a 4B1 state, however, it can be concluded that NiO2 in its 5A1 state should also be stable. The vibrational frequencies are calculated for clusters entrapped in the cubic cell of solid Ar matrix and compared with those obtained for gas-phase clusters. The matrix has no influence on the vibrations of the monoxides and most of the dioxides; however, Co and Ni-dioxoclusters interact strongly with the atoms from the noble gas matrix. The most intense frequencies in the IR spectra are shifted to lower energies and the ordering of the low-lying electronic states by stability is also reversed. According to the electrostatic potential maps, the oxygen atoms in the peroxides are more nucleophilic than those in the dioxides and superoxides. The terminal oxygen atom in superoxides is more nucleophilic than its M-bonded oxygen atom, though charge distribution analysis predicts a smaller negative charge on the terminal oxygen. TiO2 is the only dioxide in which nucleophilic character in the vicinity of the metal cation is induced.

  20. Magnetic Properties of Liquid 3d Transition Metal-Ge Alloys

    NASA Astrophysics Data System (ADS)

    Ohno, Satoru; Shimakura, Hironori; Tahara, Shuta; Okada, Tatsuya

    2015-07-01

    The magnetic susceptibilities (χ) of liquid Ti-Ge and V-Ge alloys show a weak and positive temperature dependence in restricted regions of up to 30 at. % Ti and 40 at. % V, respectively. This suggests that the Ti and V ions in these liquid alloys are in a nonmagnetic state. The χ values of liquid TM-Ge (TM = Fe, Co, Ni) alloys on the Ge-rich side exhibit a similar temperature dependence. The data in the nonmagnetic state were analyzed using the Anderson model. In the nonmagnetic state, we found smooth variations in which both the effective intra-atomic d-d interaction and the density of 3d states at the Fermi level EF decrease with increasing EF of liquid TM0.1M0.9 (M = Sn → Ge → Si) alloys. Liquid Cr1-cGec with c ≥ 0.7 and Mn1-cGec with c ≥ 0.3 obeyed the Curie-Weiss law with regard to the temperature dependence of their χ. The composition dependences of the χ of liquid Cr-Ge and Mn-Ge alloys show maxima at compositions of 50 at. % Cr and 70 at. % Mn, respectively. The magnetic susceptibilities of liquid Fe1-cGec with c ≤ 0.7, liquid Co1-cGec with c ≤ 0.3, and liquid Ni1-cGec with c ≤ 0.1 also exhibited a Curie-Weiss-type behavior. We compared the effective number of Bohr magnetons of liquid TM-Ge alloys with those of liquid TM-Sn and TM-Si alloys at the same TM composition and also investigated the relationship between χ3d and EF for liquid TM0.5M0.5 alloys.

  1. Finite element method for accurate 3D simulation of plasmonic waveguides

    NASA Astrophysics Data System (ADS)

    Burger, Sven; Zschiedrich, Lin; Pomplun, Jan; Schmidt, Frank

    2010-02-01

    Optical properties of hybrid plasmonic waveguides and of low-Q cavities, formed by waveguides of finite length are investigated numerically. These structures are of interest as building-blocks of plasmon lasers. We use a time-harmonic finite-element package including a propagation-mode solver, a resonance-mode solver and a scattering solver for studying various properties of the system. Numerical convergence of all used methods is demonstrated.

  2. A 3D finite element simulation model for TBM tunnelling in soft ground

    NASA Astrophysics Data System (ADS)

    Kasper, Thomas; Meschke, Günther

    2004-12-01

    A three-dimensional finite element simulation model for shield-driven tunnel excavation is presented. The model takes into account all relevant components of the construction process (the soil and the ground water, the tunnel boring machine with frictional contact to the soil, the hydraulic jacks, the tunnel lining and the tail void grouting). The paper gives a detailed description of the model components and the stepwise procedure to simulate the construction process. The soil and the grout material are modelled as saturated porous media using a two-field finite element formulation. This allows to take into account the groundwater, the grouting pressure and the fluid interaction between the soil and slurry at the cutting face and between the soil and grout around the tail void. A Cam-Clay plasticity model is used to describe the material behaviour of cohesive soils. The cementitious grouting material in the tail void is modelled as an ageing elastic material with time-dependent stiffness and permeability. To allow for an automated computation of arbitrarily long and also curvilinear driving paths with suitable finite element meshes, the simulation procedure has been fully automated. The simulation of a tunnel advance in soft cohesive soil below the ground water table is presented and the results are compared with measurements taken from the literature. Copyright

  3. A Spectral Element Ocean Model on the Cray T3D: the interannual variability of the Mediterranean Sea general circulation

    NASA Astrophysics Data System (ADS)

    Molcard, A. J.; Pinardi, N.; Ansaloni, R.

    A new numerical model, SEOM (Spectral Element Ocean Model, (Iskandarani et al, 1994)), has been implemented in the Mediterranean Sea. Spectral element methods combine the geometric flexibility of finite element techniques with the rapid convergence rate of spectral schemes. The current version solves the shallow water equations with a fifth (or sixth) order accuracy spectral scheme and about 50.000 nodes. The domain decomposition philosophy makes it possible to exploit the power of parallel machines. The original MIMD master/slave version of SEOM, written in F90 and PVM, has been ported to the Cray T3D. When critical for performance, Cray specific high-performance one-sided communication routines (SHMEM) have been adopted to fully exploit the Cray T3D interprocessor network. Tests performed with highly unstructured and irregular grid, on up to 128 processors, show an almost linear scalability even with unoptimized domain decomposition techniques. Results from various case studies on the Mediterranean Sea are shown, involving realistic coastline geometry, and monthly mean 1000mb winds from the ECMWF's atmospheric model operational analysis from the period January 1987 to December 1994. The simulation results show that variability in the wind forcing considerably affect the circulation dynamics of the Mediterranean Sea.

  4. Analysis of Composite Skin-Stiffener Debond Specimens Using Volume Elements and a Shell/3D Modeling Technique

    NASA Technical Reports Server (NTRS)

    Krueger, Ronald; Minguet, Pierre J.; Bushnell, Dennis M. (Technical Monitor)

    2002-01-01

    The debonding of a skin/stringer specimen subjected to tension was studied using three-dimensional volume element modeling and computational fracture mechanics. Mixed mode strain energy release rates were calculated from finite element results using the virtual crack closure technique. The simulations revealed an increase in total energy release rate in the immediate vicinity of the free edges of the specimen. Correlation of the computed mixed-mode strain energy release rates along the delamination front contour with a two-dimensional mixed-mode interlaminar fracture criterion suggested that in spite of peak total energy release rates at the free edge the delamination would not advance at the edges first. The qualitative prediction of the shape of the delamination front was confirmed by X-ray photographs of a specimen taken during testing. The good correlation between prediction based on analysis and experiment demonstrated the efficiency of a mixed-mode failure analysis for the investigation of skin/stiffener separation due to delamination in the adherents. The application of a shell/3D modeling technique for the simulation of skin/stringer debond in a specimen subjected to three-point bending is also demonstrated. The global structure was modeled with shell elements. A local three-dimensional model, extending to about three specimen thicknesses on either side of the delamination front was used to capture the details of the damaged section. Computed total strain energy release rates and mixed-mode ratios obtained from shell/3D simulations were in good agreement with results obtained from full solid models. The good correlations of the results demonstrated the effectiveness of the shell/3D modeling technique for the investigation of skin/stiffener separation due to delamination in the adherents.

  5. Development of a 3D finite element model evaluating air-coupled ultrasonic measurements of nonlinear Rayleigh waves

    NASA Astrophysics Data System (ADS)

    Uhrig, Matthias P.; Kim, Jin-Yeon; Jacobs, Laurence J.

    2016-02-01

    This research presents a 3D numerical finite element (FE) model which, previously developed, precisely simulates non-contact, air-coupled measurements of nonlinear Rayleigh wave propagation. The commercial FE-solver ABAQUS is used to perform the simulations. First, frequency dependent pressure wave attenuation is investigated numerically to reconstruct the sound pressure distribution along the active surface of the non-contact receiver. Second, constitutive law and excitation source properties are optimized to match nonlinear ultrasonic experimental data. Finally, the FE-model data are fit with analytical solutions showing a good agreement and thus, indicating the significance of the study performed.

  6. Comparison of 3D Classical Trajectory and Transition-State Theory Reaction Cross Sections

    DOE R&D Accomplishments Database

    Koeppl, G. W.; Karplus, Martin

    1970-10-01

    Although there is excellent agreement for a system such as H+H{sub 2} --> H{sub 2}+H, in which both the potential and the particle masses are symmetric, significant deviations occur for more asymmetric reactions. A detailed analysis show that the calculated differences are from the violation of two assumptions of transition-state theory.

  7. The Combined Finite-Discrete Element Method applied to the Study of Rock Fracturing Behavior in 3D

    SciTech Connect

    Rougier, Esteban; Bradley, Christopher R.; Broom, Scott T.; Knight, Earl E.; Munjiza, Ante; Sussman, Aviva J.; Swift, Robert P.

    2011-01-01

    Since its introduction the combined finite-discrete element method (FEM/DEM), has become an excellent tool to address a wide range of problems involving fracturing and fragmentation of solids. Within the context of rock mechanics, the FEM/DEM method has been applied to many complex industrial problems such as block caving, deep mining techniques, rock blasting, seismic waves, packing problems, rock crushing problems, etc. In the real world most of the problems involving fracture and fragmentation of solids are three dimensional problems. With the aim of addressing these problems an improved 2D/3D FEM/DEM capability has been developed at Los Alamos National Laboratory (LANL). These capabilities include state of the art 3D contact detection, contact interaction, constitutive material models, and fracture models. In this paper, Split Hopkinson Pressure Bar (SHPB) Brazilian experiments are simulated using this improved 2D/3D FEM/DEM approach which is implemented in LANL's MUNROU (Munjiza-Rougier) code. The results presented in this work show excellent agreement with both the SHPB experiments and previous 2D numerical simulations performed by other FEM/DEM research groups.

  8. Interactive editing of 3D geological structures and tectonic history sketching via a rigid element method

    NASA Astrophysics Data System (ADS)

    Laurent, Gautier; Caumon, Guillaume; Jessell, Mark

    2015-01-01

    Numerical models of geological structures are generally built with a geometrical approach, which lacks an explicit representation of the deformation history and may lead to incompatible structures. We advocate that the deformation history should be investigated and represented from the very first steps of the modelling process, provided that a series of rapid, interactive or automated, deformation tools are available for local editing, forward modelling and restoration. In this paper, we define the specifications of such tools and emphasise the need for rapidity and robustness. We briefly review the different applications of deformation tools in geomodelling and the existing deformation algorithms. We select a deformation algorithm based on rigid elements, first presented in the Computer Graphics community, which we refer to as Reed. It is able to rapidly deform any kind of geometrical object, including points, lines or volumes, with an approximated mechanical behaviour. The objects to be deformed are embedded in rigid cells whose displacement is optimised by minimising a global cost function with respect to displacement boundary conditions. This cost function measures the difference in displacement between neighbouring elements. The embedded objects are then deformed based on their original position with respect to the rigid elements. We present the basis of our implementation of this algorithm and highlight its ability to fulfil the specifications we defined. Its application to geomodelling specific problems is illustrated through the construction of a synthetic structural model of multiply deformed layers with a forward modelling approach. A special boundary condition adapted to restore large folds is also presented and applied to the large anticline of Han-sur-Lesse, Belgium, which demonstrates the ability of this method to efficiently perform a volumetric restoration without global projections.

  9. Probabilistic Fatigue Damage Prognosis Using a Surrogate Model Trained Via 3D Finite Element Analysis

    NASA Technical Reports Server (NTRS)

    Leser, Patrick E.; Hochhalter, Jacob D.; Newman, John A.; Leser, William P.; Warner, James E.; Wawrzynek, Paul A.; Yuan, Fuh-Gwo

    2015-01-01

    Utilizing inverse uncertainty quantification techniques, structural health monitoring can be integrated with damage progression models to form probabilistic predictions of a structure's remaining useful life. However, damage evolution in realistic structures is physically complex. Accurately representing this behavior requires high-fidelity models which are typically computationally prohibitive. In the present work, a high-fidelity finite element model is represented by a surrogate model, reducing computation times. The new approach is used with damage diagnosis data to form a probabilistic prediction of remaining useful life for a test specimen under mixed-mode conditions.

  10. Time-stepping stability of continuous and discontinuous finite-element methods for 3-D wave propagation

    NASA Astrophysics Data System (ADS)

    Mulder, W. A.; Zhebel, E.; Minisini, S.

    2014-02-01

    We analyse the time-stepping stability for the 3-D acoustic wave equation, discretized on tetrahedral meshes. Two types of methods are considered: mass-lumped continuous finite elements and the symmetric interior-penalty discontinuous Galerkin method. Combining the spatial discretization with the leap-frog time-stepping scheme, which is second-order accurate and conditionally stable, leads to a fully explicit scheme. We provide estimates of its stability limit for simple cases, namely, the reference element with Neumann boundary conditions, its distorted version of arbitrary shape, the unit cube that can be partitioned into six tetrahedra with periodic boundary conditions and its distortions. The Courant-Friedrichs-Lewy stability limit contains an element diameter for which we considered different options. The one based on the sum of the eigenvalues of the spatial operator for the first-degree mass-lumped element gives the best results. It resembles the diameter of the inscribed sphere but is slightly easier to compute. The stability estimates show that the mass-lumped continuous and the discontinuous Galerkin finite elements of degree 2 have comparable stability conditions, whereas the mass-lumped elements of degree one and three allow for larger time steps.

  11. Solution of 3D inverse scattering problems by combined inverse equivalent current and finite element methods

    SciTech Connect

    Kılıç, Emre Eibert, Thomas F.

    2015-05-01

    An approach combining boundary integral and finite element methods is introduced for the solution of three-dimensional inverse electromagnetic medium scattering problems. Based on the equivalence principle, unknown equivalent electric and magnetic surface current densities on a closed surface are utilized to decompose the inverse medium problem into two parts: a linear radiation problem and a nonlinear cavity problem. The first problem is formulated by a boundary integral equation, the computational burden of which is reduced by employing the multilevel fast multipole method (MLFMM). Reconstructed Cauchy data on the surface allows the utilization of the Lorentz reciprocity and the Poynting's theorems. Exploiting these theorems, the noise level and an initial guess are estimated for the cavity problem. Moreover, it is possible to determine whether the material is lossy or not. In the second problem, the estimated surface currents form inhomogeneous boundary conditions of the cavity problem. The cavity problem is formulated by the finite element technique and solved iteratively by the Gauss–Newton method to reconstruct the properties of the object. Regularization for both the first and the second problems is achieved by a Krylov subspace method. The proposed method is tested against both synthetic and experimental data and promising reconstruction results are obtained.

  12. Topology optimization of 3D compliant actuators by a sequential element rejection and admission method

    NASA Astrophysics Data System (ADS)

    Ansola, R.; Veguería, E.; Alonso, C.; Querin, O. M.

    2016-03-01

    This work presents a sequential element rejection and admission (SERA) method for optimum topology design of three dimensional compliant actuators. The proposed procedure has been successfully applied to several topology optimization problems, but most investigations for compliant devices design have been focused on planar systems. This investigation aims to progress on this line, where a generalization of the method for three dimensional topology optimization is explored. The methodology described in this work is useful for the synthesis of high performance flexure based micro and nano manipulation applications demanding for both sensing and control of motion and force trajectories. In this case the goal of the topology optimization problem is to design an actuator that transfers work from the input point to the output port in a structurally efficient way. Here we will use the classical formulation where the displacement performed on a work piece modelled by a spring is maximized. The technique implemented works with two separate criteria for the rejection and admission of elements to efficiently achieve the optimum design and overcomes problems encountered by other evolutionary methods when dealing with compliant mechanisms design. The use of the algorithm is demonstrated through several numerical examples.

  13. Ferromagnetic interactions between transition-metal impurities in topological and 3D Dirac semimetals

    NASA Astrophysics Data System (ADS)

    Dietl, Tomasz

    The magnitude of ferromagnetic coupling driven by inter-band (Bloembergen-Rowland - BR) and intra-band (Ruderman-Kittel-Kasuya-Yoshida - RKKY) spin polarization is evaluated within kp theory for topological semimetals Hg1-xMnxTe and Hg1-xMnxSe as well as for 3D Dirac semimetal (Cd1-xMnx)3As2. In these systems Mn2+ ions do not introduce any carriers. Since, however, both conduction and valence bands are built from anion p-type wave functions, hybridization of Mn d levels with neighboring anion p states leads to spin-dependent p - d coupling of both electrons and holes to localized Mn spins, resulting in sizable inter-band spin polarization and, thus in large BR interactions. We demonstrate that this ferromagnetic coupling, together with antiferromagnetic superexchange, elucidate a specific dependence of spin-glass freezing temperature on x, determined experimentally for these systems. Furthermore, by employing a multi-orbital tight-binding method, we find that superexchange becomes ferromagnetic when Mn is replaced by Cr or V. Since Cr should act as an isoelectronic impurity in HgTe, this opens a road for realization of ferromagnetic topological insulators based on (Hg,Cr)Te.

  14. Can symmetry transitions of complex fields enable 3-d control of fluid vorticity?

    SciTech Connect

    Martin, James E.; Solis, Kyle Jameson

    2015-08-01

    Methods of inducing vigorous noncontact fluid flow are important to technologies involving heat and mass transfer and fluid mixing, since they eliminate the need for moving parts, pipes and seals, all of which compromise system reliability. Unfortunately, traditional noncontact flow methods are few, and have limitations of their own. We have discovered two classes of fields that can induce fluid vorticity without requiring either gravity or a thermal gradient. The first class we call Symmetry-Breaking Rational Fields. These are triaxial fields comprised of three orthogonal components, two ac and one dc. The second class is Rational Triad Fields, which differ in that all three components are alternating. In this report we quantify the induced vorticity for a wide variety of fields and consider symmetry transitions between these field types. These transitions give rise to orbiting vorticity vectors, a technology for non-contact, non-stationary fluid mixing.

  15. Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene

    NASA Astrophysics Data System (ADS)

    Sahin, H.; Peeters, F. M.

    2013-02-01

    The adsorption characteristics of alkali, alkaline-earth, and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, work function, and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na, and K, adsorb to hollow sites without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene, metalization of silicene takes place. Trends directly related to atomic size, adsorption height, work function, and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline-earth metals on silicene is entirely different from their adsorption on graphene. The adsorption of Be, Mg, and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo, and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic, and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal, and semiconducting behavior. For all metal adsorbates, the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.

  16. Transition from Ignition to Flame Growth under External Radiation in 3D

    NASA Technical Reports Server (NTRS)

    Kashiwagi, Takashi; Nakamura, Yuji; Mell, William E.; Olson, Sandra L.

    2004-01-01

    This study focuses on localized ignition by external radiant flux and subsequent flame growth over thin polymeric materials (plastic and paper) in microgravity. Two transition stages were observed. The first transition stage covers the period from the onset of ignition to the formation of stabilized flame near the ignited area. This is followed by the second transition of the flame growth stage from the initial stabilized flame to sustained fire growth away from the ignited area. For the first stage, ignition experiments of thin PMMA sheets were conducted using a CO2 laser as an external source in the 10 s drop tower. The results of front side surface ignition and of backside surface ignition were observed. The effects of imposed flow velocity, sample thickness, and ambient oxygen concentration on ignition are obtained. Numerical study was conducted to investigate to understand and predict ignition behavior observed in the experiments. For the second stage, numerical study is being conducted to describe the effects of gravity on heat release rate of a PMMA sheet. The gravity level was varied from zero to normal gravity. The preliminary results show that the maximum heat release occurs at around 0.02 g.

  17. Dimensional phase transition from 1D behavior to a 3D Bose-Einstein condensate

    NASA Astrophysics Data System (ADS)

    Pelster, Axel; Morath, Denis; Straßel, Dominik; Eggert, Sebastian

    The emergence of new properties from low-dimensional building blocks is a universal theme in different areas in physics. The investigation of transitions between isolated and coupled low-dimensional systems promises to reveal new phenomena and exotic phases. Interacting 1D bosons, which are coupled in a two-dimensional array, are maybe the most fundamental example of a system which illustrates the concept of a dimensional phase transition. However, recent experiments using ultracold gases have shown a surprising discrepancy between theory and experiment and it is far from obvious if the power laws from the underlying 1D theory can predict the transition temperature and order parameter correctly for all interaction strengths. Using a combination of large-scale Quantum Monte-Carlo simulations and chain mean-field calculations, we show that the behavior of the ordering temperature as a function of inter-chain coupling strength does not follow a universal powerlaw, but also depends strongly on the filling

  18. Transition from Ignition to Flame Growth under External Radiation in Three Dimensions (TIGER-3D)

    NASA Technical Reports Server (NTRS)

    Kashiwagi, Takashi; Nakamura, Yuji; Olson, Sandra L.; Mell, William

    2004-01-01

    This study focuses on localized ignition by external radiant flux and subsequent flame growth over thin polymeric materials (plastic and paper) in microgravity. Two transition stages were observed. The first transition stage covers the period from the onset of ignition to the formation of stabilized flame near the ignited area. This is followed by the second transition of the flame growth stage from the initial stabilized flame to sustained fire growth away from the ignited area. For the first stage, ignition experiments of thin PMMA sheets were conducted using a CO2 laser as an external source in the 10 s drop tower. The results of front side surface ignition and of backside surface ignition were observed. The effects of imposed flow velocity, sample thickness, and ambient oxygen concentration on ignition are obtained. Numerical study was conducted to investigate to understand and predict ignition behavior observed in the experiments. For the second stage, numerical study is being conducted to describe the effects of gravity on heat release rate of a PMMA sheet. The gravity level was varied from zero to normal gravity. The preliminary results show that the maximum heat release occurs at around 0.02 g.

  19. Towards increased speed computations in 3D moving eddy current finite element modelling

    SciTech Connect

    Allen, N.; Rodger, D.; Coles, P.C.; Street, S.; Leonard, P.J.

    1995-11-01

    Attractive and drag forces on such devices as magnetically levitated (MAGLEV) vehicles and magnetic bearings are crucially dependent on induced eddy currents. Here, a finite element scheme used to model eddy current problems with motional velocity is described here. The formulation is a variation on the A {minus} {psi} method. An additional Minkowski-transformation term is required to take into account the velocity. However, computational instability arises when the velocity increases to the point that the first order velocity terms severely dominate the second order diffusion terms. The method presented here uses upwinding to help regain stability. An additional degree of stability is inserted at higher speeds by using a lower speed result as an initial vector. This leads to a reduced permeability in saturated regions which counter-balances to some extent the increase in velocity. The method is validated by experimental measurement.

  20. An overset mesh approach for 3D mixed element high-order discretizations

    NASA Astrophysics Data System (ADS)

    Brazell, Michael J.; Sitaraman, Jayanarayanan; Mavriplis, Dimitri J.

    2016-10-01

    A parallel high-order Discontinuous Galerkin (DG) method is used to solve the compressible Navier-Stokes equations in an overset mesh framework. The DG solver has many capabilities including: hp-adaption, curved cells, support for hybrid, mixed-element meshes, and moving meshes. Combining these capabilities with overset grids allows the DG solver to be used in problems with bodies in relative motion and in a near-body off-body solver strategy. The overset implementation is constructed to preserve the design accuracy of the baseline DG discretization. Multiple simulations are carried out to validate the accuracy and performance of the overset DG solver. These simulations demonstrate the capability of the high-order DG solver to handle complex geometry and large scale parallel simulations in an overset framework.

  1. Finite element methods of analysis for 3D inviscid compressible flows

    NASA Technical Reports Server (NTRS)

    Peraire, Jaime

    1990-01-01

    The applicants have developed a finite element based approach for the solution of three-dimensional compressible flows. The procedure enables flow solutions to be obtained on tetrahedral discretizations of computational domains of complex form. A further development was the incorporation of a solution adaptive mesh strategy in which the adaptivity is achieved by complete remeshing of the solution domain. During the previous year, the applicants were working with the Advanced Aerodynamics Concepts Branch at NASA Ames Research Center with an implementation of the basic meshing and solution procedure. The objective of the work to be performed over this twelve month period was the transfer of the adaptive mesh technology and also the undertaking of basic research into alternative flow algorithms for the Euler equations on unstructured meshes.

  2. A Simulation of crustal deformation around sourthwest Japan using 3D Finite Element Method

    NASA Astrophysics Data System (ADS)

    Oma, T.; Ito, T.; Sasajima, R.

    2015-12-01

    In southwest Japan, the Philippine Sea plate is subducting beneath the Amurian plate at the Nankai Trough. Megathrust earthquakes have been occurred with recurrence intervals of about 100-150 years. Previous studies have estimated co-seismic slip distribution at the 1944 Tokankai and the 1946 Nankai earthquakes and interplate plate coupling along the Nankai Trough. Many of previous studies employed a homogeneous elastic half space or elastic and viscoelastic layers structure. However, these assumptions as mentioned above are inadequate, since inhomogeneous structure is exceled in the real earth result from subducting plate. Therefore, in order to estimate the effect of inhomogeneous structure on the crustal deformation, we calculate crustal deformation due to Megathrust earthquake using 3-dimensional Finite Element Method (FEM). We use FEM software PyLith v2.1. In this study, we construct a finite element mesh with the region of 3000km(SW) × 2300km(NS) × 400km(depth) cover Japanese Islands, using Cubit 13.0. This mesh is considered topography, the Philippine Sea plate, the Pacific plate, Moho discontinuity, and curvature of the earth. In order to examine differences of surface displacement between inhomogeneous and homogeneous structures, we use co-seismic slip distribution of the 1944 and 1946 earthquakes estimated by Sagiya and Thatcher (1999). In result, surface elastic response under inhomogeneous structure becomes 30% larger than it's homogeneous structure at the Muroto cape. This difference indicates that co-seismic slip or plate coupling distribution estimated from Green's function under an assumption of homogeneous structure is overestimated. Then, we calculate viscoelastic response assuming Maxwell rheology model and viscosity as 1×1019. As a result, predicted horizontal velocity of viscoelastic response due to the events corresponds to 10 % of observed present deformation. It suggest that spatial pattern of plate coupling might be change when we

  3. 3d-transition metal induced enhancement of molecular hydrogen adsorption on Mg(0001) surface: An Ab-initio study

    NASA Astrophysics Data System (ADS)

    Banerjee, Paramita; Das, G. P.

    2016-05-01

    In our effort to do first principles design of suitable materials for hydrogen storage, we have explored the interaction characteristics of a hydrogen molecule with pure as well as a 3d-transition metal (TM) atom doped Mg(0001) surface using density functional theory (DFT) based approach. Doping of a 3d-TM atom by creating a vacancy on the top most layer of Mg(0001) surface, enhances the molecular hydrogen adsorption efficiency of this surface by ~ 6 times. The TM atom gains some charge from the defected site of the Mg(0001) surface, becomes anionic and adsorbs the hydrogen molecule via Anti Kubas-type interaction. The interaction energy of this H2 molecule, including van der Waals dispersion correction, turns out to be ~ 0.4 eV, which falls in the right energy window between physisorption and chemisorption. On full coverage of this 3d-TM atom doped Mg(0001) surface with hydrogen molecules, the gravimetric density of hydrogen has been estimated to be ~ 5.6 wt %, thereby satisfying the criteria set by the department of energy (DOE) for efficient hydrogen storage.

  4. Direct Determination of 3D Distribution of Elemental Composition in Single Semiconductor Nanoislands by Scanning Auger Microscopy

    NASA Astrophysics Data System (ADS)

    Ponomaryov, Semyon S.; Yukhymchuk, Volodymyr O.; Lytvyn, Peter M.; Valakh, Mykhailo Ya

    2016-02-01

    An application of scanning Auger microscopy with ion etching technique and effective compensation of thermal drift of the surface analyzed area is proposed for direct local study of composition distribution in the bulk of single nanoislands. For GexSi1 - x-nanoislands obtained by MBE of Ge on Si-substrate gigantic interdiffusion mixing takes place both in the open and capped nanostructures. Lateral distributions of the elemental composition as well as concentration-depth profiles were recorded. 3D distribution of the elemental composition in the d-cluster bulk was obtained using the interpolation approach by lateral composition distributions in its several cross sections and concentration-depth profile. It was shown that there is a germanium core in the nanoislands of both nanostructure types, which even penetrates the substrate. In studied nanostructures maximal Ge content in the nanoislands may reach about 40 at.%.

  5. Plane shear flows of frictionless spheres: Kinetic theory and 3D soft-sphere discrete element method simulations

    SciTech Connect

    Vescovi, D.; Berzi, D.; Richard, P.

    2014-05-15

    We use existing 3D Discrete Element simulations of simple shear flows of spheres to evaluate the radial distribution function at contact that enables kinetic theory to correctly predict the pressure and the shear stress, for different values of the collisional coefficient of restitution. Then, we perform 3D Discrete Element simulations of plane flows of frictionless, inelastic spheres, sheared between walls made bumpy by gluing particles in a regular array, at fixed average volume fraction and distance between the walls. The results of the numerical simulations are used to derive boundary conditions appropriated in the cases of large and small bumpiness. Those boundary conditions are, then, employed to numerically integrate the differential equations of Extended Kinetic Theory, where the breaking of the molecular chaos assumption at volume fraction larger than 0.49 is taken into account in the expression of the dissipation rate. We show that the Extended Kinetic Theory is in very good agreement with the numerical simulations, even for coefficients of restitution as low as 0.50. When the bumpiness is increased, we observe that some of the flowing particles are stuck in the gaps between the wall spheres. As a consequence, the walls are more dissipative than expected, and the flows resemble simple shear flows, i.e., flows of rather constant volume fraction and granular temperature.

  6. A new 3D finite element model of the IEC 60318-1 artificial ear: II. Experimental and numerical validation

    NASA Astrophysics Data System (ADS)

    Bravo, Agustín; Barham, Richard; Ruiz, Mariano; López, Juan Manuel; De Arcas, Guillermo; Alonso, Jesus

    2012-12-01

    In part I, the feasibility of using three-dimensional (3D) finite elements (FEs) to model the acoustic behaviour of the IEC 60318-1 artificial ear was studied and the numerical approach compared with classical lumped elements modelling. It was shown that by using a more complex acoustic model that took account of thermo-viscous effects, geometric shapes and dimensions, it was possible to develop a realistic model. This model then had clear advantages in comparison with the models based on equivalent circuits using lumped parameters. In fact results from FE modelling produce a better understanding about the physical phenomena produced inside ear simulator couplers, facilitating spatial and temporal visualization of the sound fields produced. The objective of this study (part II) is to extend the investigation by validating the numerical calculations against measurements on an ear simulator conforming to IEC 60318-1. For this purpose, an appropriate commercially available device is taken and a complete 3D FE model developed for it. The numerical model is based on key dimensional data obtained with a non-destructive x-ray inspection technique. Measurements of the acoustic transfer impedance have been carried out on the same device at a national measurement institute using the method embodied in IEC 60318-1. Having accounted for the actual device dimensions, the thermo-viscous effects inside narrow slots and holes and environmental conditions, the results of the numerical modelling were found to be in good agreement with the measured values.

  7. Modeling Three-Phase Compositional Flow on Complex 3D Unstructured Grids with Higher-Order Finite Element Methods

    NASA Astrophysics Data System (ADS)

    Moortgat, J.; Firoozabadi, A.

    2013-12-01

    Most problems of interest in hydrogeology and subsurface energy resources involve complex heterogeneous geological formations. Such domains are most naturally represented in numerical reservoir simulations by unstructured computational grids. Finite element methods are a natural choice to describe fluid flow on unstructured meshes, because the governing equations can be readily discretized for any grid-element geometry. In this work, we consider the challenging problem of fully compositional three-phase flow in 3D unstructured grids, discretized by tetrahedra, prisms, or hexahedra, and compare to simulations on 3D structured grids. We employ a combination of mixed hybrid finite element methods to solve for the pressure and flux fields in a fractional flow formulation, and higher-order discontinuous Galerkin methods for the mass transport equations. These methods are well suited to simulate flow in heterogeneous and fractured reservoirs, because they provide a globally continuous pressure and flux field, while allowing for sharp discontinuities in the phase properties, such as compositions and saturations. The increased accuracy from using higher-order methods improves the modeling of highly non-linear flow, such as gravitational and viscous fingering. We present several numerical examples to study convergence rates and the (lack of) sensitivity to gridding/mesh orientation, and mesh quality. These examples consider gravity depletion, water and gas injection in oil saturated subsurface reservoirs with species exchange between up to three fluid phases. The examples demonstrate the wide applicability of our chosen finite element methods in the study of challenging multiphase flow problems in porous, geometrically complex, subsurface media.

  8. 3D finite element simulation of non-crimp fabric composites ultrasonic testing

    NASA Astrophysics Data System (ADS)

    Liu, Z.; Saffari, N.; Fromme, P.

    2012-05-01

    Composite materials offer many advantages for aerospace applications, e.g., good strength to weight ratio. Different types of composites, such as non-crimp fabrics (NCF), are currently being investigated as they offer reduced manufacturing costs and improved damage tolerance as compared to traditional pre-impregnated composite materials. NCF composites are made from stitched fiber bundles (tows), which typically have a width and thickness of less than a millimeter. This results in strongly inhomogeneous and anisotropic material properties. Different types of manufacturing imperfections, such as porosity, resin pockets, tow crimp and misalignment can lead to reduced material strength and thus to defects following excessive loads or impact, e.g., fracture and delaminations. The ultrasonic non-destructive testing of NCF composites is difficult, as the tow size is comparable to the wavelength, leading to multiple scattering in this inherently three-dimensional structure. For typical material properties and geometry of an NCF composite, a full three-dimensional Finite Element (FE) model has been developed in ABAQUS. The propagation of longitudinal ultrasonic waves has been simulated and the effect of multiple scattering at the fiber tows investigated. The influence of porosity in the epoxy matrix as a typical manufacturing defect on the ultrasonic wave propagation and attenuation has been studied.

  9. Simulation of ultrasonic NCF composites testing using 3D finite element model

    NASA Astrophysics Data System (ADS)

    Liu, Z.; Saffari, N.; Fromme, P.

    2012-04-01

    Composite materials offer many advantages for aerospace applications, e.g., good strength to weight ratio. Different types of composites, such as non-crimp fabrics (NCF), are currently being investigated as they offer reduced manufacturing costs and improved damage tolerance as compared to traditional pre-impregnated composite materials. NCF composites are made from stitched fiber bundles (tows), which typically have a width and thickness in the order of millimeter. This results in strongly inhomogeneous and anisotropic material properties. Different types of manufacturing imperfections, such as porosity, resin pockets, tow crimp and misalignment can lead to reduced material strength and thus to defects following excessive loads or impact, e.g. fracture and delaminations. The ultrasonic non-destructive testing of NCF composites is difficult, as the tow size is comparable to the wavelength, leading to multiple scattering in this inherently three-dimensional structure. For typical material properties and geometry of an NCF composite, a full three-dimensional Finite Element (FE) model has been developed in ABAQUS. The propagation of longitudinal ultrasonic waves has been simulated and the effect of multiple scattering at the fiber tows investigated. The effect of porosity as a typical manufacturing imperfection has been considered. The potential for the detection and quantification of such defects is discussed based on the observed influence on the ultrasonic wave propagation and attenuation.

  10. Laboratory and 3-D-distinct element analysis of failure mechanism of slope under external surcharge

    NASA Astrophysics Data System (ADS)

    Li, N.; Cheng, Y. M.

    2014-09-01

    Landslide is a major disaster resulting in considerable loss of human lives and property damages in hilly terrain in Hong Kong, China and many other countries. The factor of safety and the critical slip surface for slope stabilization are the main considerations for slope stability analysis in the past, while the detailed post-failure conditions of the slopes have not been considered in sufficient details. There are however increasing interest on the consequences after the initiation of failure which includes the development and propagation of the failure surfaces, the amount of failed mass and runoff and the affected region. To assess the development of slope failure in more details and to consider the potential danger of slopes after failure has initiated, the slope stability problem under external surcharge is analyzed by the distinct element method (DEM) and laboratory model test in the present research. A more refined study about the development of failure, microcosmic failure mechanism and the post-failure mechanism of slope will be carried out. The numerical modeling method and the various findings from the present work can provide an alternate method of analysis of slope failure which can give additional information not available from the classical methods of analysis.

  11. Bone stress and strain modification in diastema closure: 3D analysis using finite element method.

    PubMed

    Geramy, Allahyar; Bouserhal, Joseph; Martin, Domingo; Baghaeian, Pedram

    2015-09-01

    The aim of this study was to analyse the stress and strain distribution in the alveolar bone between two central incisors in the process of diastema closure with a constant force. A 3-dimensional computer modeling based on finite element techniques was used for this purpose. A model of an anterior segment of the mandible containing cortical bone, spongy bone, gingivae, PDL and two central incisors with a bracket in the labial surface of each tooth were designed. The von Mises stress and strain was evaluated in alveolar bone along a path of nodes defined in a cresto-apical direction in the midline between two teeth. It was observed that stress and strain of alveolar bone increased in midline with a constant force to close the diastema regardless of the type of movement in gradual steps of diastema closure, however the stress was higher in the tipping movement than the bodily so it can be suggested that a protocol of force system modification should be introduced to compensate for the stress and strain changes caused by the reduced distance to avoid the unwanted stress alteration during the diastema closure. PMID:26277458

  12. Dimensional phase transition from an array of 1D Luttinger liquids to a 3D Bose-Einstein condensate.

    PubMed

    Vogler, Andreas; Labouvie, Ralf; Barontini, Giovanni; Eggert, Sebastian; Guarrera, Vera; Ott, Herwig

    2014-11-21

    We study the thermodynamic properties of a 2D array of coupled one-dimensional Bose gases. The system is realized with ultracold bosonic atoms loaded in the potential tubes of a two-dimensional optical lattice. For negligible coupling strength, each tube is an independent weakly interacting 1D Bose gas featuring Tomonaga Luttinger liquid behavior. By decreasing the lattice depth, we increase the coupling strength between the 1D gases and allow for the phase transition into a 3D condensate. We extract the phase diagram for such a system and compare our results with theoretical predictions. Because of the high effective mass across the periodic potential and the increased 1D interaction strength, the phase transition is shifted to large positive values of the chemical potential. Our results are prototypical to a variety of low-dimensional systems, where the coupling between the subsystems is realized in a higher spatial dimension such as coupled spin chains in magnetic insulators.

  13. On domain decomposition preconditioner of BPS type for finite element discretizations of 3D elliptic equations

    NASA Astrophysics Data System (ADS)

    Korneev, V. G.

    2012-09-01

    BPS is a well known an efficient and rather general domain decomposition Dirichlet-Dirichlet type preconditioner, suggested in the famous series of papers Bramble, Pasciak and Schatz (1986-1989). Since then, it has been serving as the origin for the whole family of domain decomposition Dirichlet-Dirichlet type preconditioners-solvers as for h so hp discretizations of elliptic problems. For its original version, designed for h discretizations, the named authors proved the bound O(1 + log2 H/ h) for the relative condition number under some restricting conditions on the domain decomposition and finite element discretization. Here H/ h is the maximal relation of the characteristic size H of a decomposition subdomain to the mesh parameter h of its discretization. It was assumed that subdomains are images of the reference unite cube by trilinear mappings. Later similar bounds related to h discretizations were proved for more general domain decompositions, defined by means of coarse tetrahedral meshes. These results, accompanied by the development of some special tools of analysis aimed at such type of decompositions, were summarized in the book of Toselli and Widlund (2005). This paper is also confined to h discretizations. We further expand the range of admissible domain decompositions for constructing BPS preconditioners, in which decomposition subdomains can be convex polyhedrons, satisfying some conditions of shape regularity. We prove the bound for the relative condition number with the same dependence on H/ h as in the bound given above. Along the way to this result, we simplify the proof of the so called abstract bound for the relative condition number of the domain decomposition preconditioner. In the part, related to the analysis of the interface sub-problem preconditioning, our technical tools are generalization of those used by Bramble, Pasciak and Schatz.

  14. The influence of 3d3 type transition metals on light scattering properties of sulfur cycle bacteria Desulfuromonas acetoxidans

    NASA Astrophysics Data System (ADS)

    Bilyi, Oleksandr I.; Vasyliv, Oresta M.; Hnatush, Svitlana O.; Getman, Vasyl B.; Kotsyumbas, Galyna I.

    2011-07-01

    Light scattering properties of bacterial cells mostly depend on their sizes, refractive indexes of their components and surrounding environment. Interaction between bacterial cells and 3d3 type transition metals causes their optical characteristics' changes. Desulfuromonas acetoxidans are uncolored gram-negative obligatory anaerobic sulfur reducing bacteria that can be used as microbial fuel cells with high electron recovery from different organic compounds oxidation to electric current as a result of electrons transfer in the processes of sulfur and some 3d3 type transition metals reduction, such as Ferrum and Manganese. In this study size distribution and relative content in the chosen interval of sizes (0.2 - 2.0 μm) of sulfur reducing D. acetoxidans bacterial cells under the influence of different concentrations of manganese chloride (II) hexahydrate, ferrous chloride (III) hexahydrate and ferrous sulfate (II) have been investigated by the new method of measuring. A method includes sounding of flow suspended bacterial cells by monochromatic coherent light, registration of signals of co-operation of sounding radiation with the explored microbiological objects by detects amplitudes and durations of scattered light impulses. Correlation between changes of light-scattering properties and growth of Desulfuromonas acetoxidans cells under these conditions has been shown.

  15. Simulating hydroplaning of submarine landslides by quasi 3D depth averaged finite element method

    NASA Astrophysics Data System (ADS)

    De Blasio, Fabio; Battista Crosta, Giovanni

    2014-05-01

    G.B. Crosta, H. J. Chen, and F.V. De Blasio Dept. Of Earth and Environmental Sciences, Università degli Studi di Milano Bicocca, Milano, Italy Klohn Crippen Berger, Calgary, Canada Subaqueous debris flows/submarine landslides, both in the open ocean as well as in fresh waters, exhibit extremely high mobility, quantified by a ratio between vertical to horizontal displacement of the order 0.01 or even much less. It is possible to simulate subaqueous debris flows with small-scale experiments along a flume or a pool using a cohesive mixture of clay and sand. The results have shown a strong enhancement of runout and velocity compared to the case in which the same debris flow travels without water, and have indicated hydroplaning as a possible explanation (Mohrig et al. 1998). Hydroplaning is started when the snout of the debris flow travels sufficiently fast. This generates lift forces on the front of the debris flow exceeding the self-weight of the sediment, which so begins to travel detached from the bed, literally hovering instead of flowing. Clearly, the resistance to flow plummets because drag stress against water is much smaller than the shear strength of the material. The consequence is a dramatic increase of the debris flow speed and runout. Does the process occur also for subaqueous landslides and debris flows in the ocean, something twelve orders of magnitude larger than the experimental ones? Obviously, no experiment will ever be capable to replicate this size, one needs to rely on numerical simulations. Results extending a depth-integrated numerical model for debris flows (Imran et al., 2001) indicate that hydroplaning is possible (De Blasio et al., 2004), but more should be done especially with alternative numerical methodologies. In this work, finite element methods are used to simulate hydroplaning using the code MADflow (Chen, 2014) adopting a depth averaged solution. We ran some simulations on the small scale of the laboratory experiments, and secondly

  16. Giant perpendicular magnetocrystalline anisotropy of 3d transition-metal thin films on MgO

    SciTech Connect

    Nakamura, Kohji Ikeura, Yushi; Akiyama, Toru; Ito, Tomonori

    2015-05-07

    Magnetocrystalline anisotropy (MCA) of the Fe-based transition-metal thin films was investigated by means of first principles full-potential linearized augmented plane wave method. A giant perpendicular MCA (PMCA), up to 3 meV, was confirmed in a 7-layer Fe-Ni film/MgO(001), where an Fe{sub 2}/Ni/Fe/Ni/Fe{sub 2} atomic-layer alignment with a bcc-like-layer stacking and the Fe/MgO interfaces play key roles for leading to the large PMCA. Importantly, we find that the PMCA overcomes enough over the magnetic dipole-dipole anisotropy that favors the in-plane magnetization even when the film thickness increases.

  17. The MHOST finite element program: 3-D inelastic analysis methods for hot section components. Volume 1: Theoretical manual

    NASA Technical Reports Server (NTRS)

    Nakazawa, Shohei

    1991-01-01

    Formulations and algorithms implemented in the MHOST finite element program are discussed. The code uses a novel concept of the mixed iterative solution technique for the efficient 3-D computations of turbine engine hot section components. The general framework of variational formulation and solution algorithms are discussed which were derived from the mixed three field Hu-Washizu principle. This formulation enables the use of nodal interpolation for coordinates, displacements, strains, and stresses. Algorithmic description of the mixed iterative method includes variations for the quasi static, transient dynamic and buckling analyses. The global-local analysis procedure referred to as the subelement refinement is developed in the framework of the mixed iterative solution, of which the detail is presented. The numerically integrated isoparametric elements implemented in the framework is discussed. Methods to filter certain parts of strain and project the element discontinuous quantities to the nodes are developed for a family of linear elements. Integration algorithms are described for linear and nonlinear equations included in MHOST program.

  18. Electronic structure of trioxide, oxoperoxide, oxosuperoxide, and ozonide clusters of the 3d elements: density functional theory study.

    PubMed

    Uzunova, Ellie L

    2011-03-01

    The trioxide clusters with stoichiometry MO3, and the structural isomers with side-on and end-on bonded oxygen atoms, are studied by DFT with the B1LYP functional. For the first half of the 3d elements row (Sc to Cr), pyramidal or distorted pyramidal structures dominate among the trioxide and oxoperoxide ground states, while the remaining elements form planar trioxides, oxoperoxides, oxosuperoxides, and ozonides. Low-lying trioxide clusters are formed by Ti, V, Cr, and Mn, among which the distorted pyramidal VO3 in the (2)A'' state, the pyramidal CrO3 in the (1)A1 state, and the planar MnO3 in the (2)A1' state are global minima. With the exception of the middle-row elements Mn, Fe, and Co, the magnetic moment of the ground-state clusters is formed with a major contribution from unpaired electrons located at the oxygen atoms. The stability of trioxides and oxoperoxides toward release of molecular oxygen is significantly higher for Sc, Ti, and V than for the remaining elements of the row. A trend of increasing the capability to dissociate one oxygen molecule is observed from Cr to Cu, with the exception of OFe(O2) being more reactive than OCo(O2). A gradual increase of reactivity from Ti to Cu is observed for the complete fragmentation reaction M + O + O2.

  19. Experimental validation of 3D printed patient-specific implants using digital image correlation and finite element analysis.

    PubMed

    Sutradhar, Alok; Park, Jaejong; Carrau, Diana; Miller, Michael J

    2014-09-01

    With the dawn of 3D printing technology, patient-specific implant designs are set to have a paradigm shift. A topology optimization method in designing patient-specific craniofacial implants has been developed to ensure adequate load transfer mechanism and restore the form and function of the mid-face. Patient-specific finite element models are used to design these implants and to validate whether they are viable for physiological loading such as mastication. Validation of these topology optimized finite element models using mechanical testing is a critical step. Instead of inserting the implants into a cadaver or patient, we embed the implants into the computer-aided skull model of a patient and, fuse them together to 3D print the complete skull model with the implant. Masticatory forces are applied in the molar region to simulate chewing and measure the stress-strain trajectory. Until recently, strain gages have been used to measure strains for validation. Digital Image Correlation (DIC) method is a relatively new technique for full-field strain measurement which provides a continuous deformation field data. The main objective of this study is to validate the finite element model of patient-specific craniofacial implants against the strain data from the DIC obtained during the mastication simulation and show that the optimized shapes provide adequate load-transfer mechanism. Patient-specific models are obtained from CT scans. The principal maximum and minimum strains are compared. The computational and experimental approach to designing patient-specific implants proved to be a viable technique for mid-face craniofacial reconstruction. PMID:24992729

  20. Heterobimetallic coordination polymers involving 3d metal complexes and heavier transition metals cyanometallates

    SciTech Connect

    Peresypkina, Eugenia V.; Samsonenko, Denis G.; Vostrikova, Kira E.

    2015-04-15

    The results of the first steps in the design of coordination polymers based on penta- and heptacyanometallates of heavier d transitions metals are presented. The 2D structure of the coordination polymers: [(Mn(acacen)){sub 2}Ru(NO)(CN){sub 5}]{sub n} and two complexes composed of different cyanorhenates, [Ni(cyclam)]{sub 2}[ReO(OH)(CN){sub 4}](ClO{sub 4}){sub 2}(H{sub 2}O){sub 1.25} and [Cu(cyclam)]{sub 2}[Re(CN){sub 7}](H{sub 2}O){sub 12}, was confirmed by single crystal XRD study, the rhenium oxidation state having been proved by the magnetic measurements. An amorphism of [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2} (M=Ni, Cu) polymers does not allow to define strictly their dimensionality and to model anisotropic magnetic behavior of the compounds. However, with high probability a honey-comb like layer structure could be expected for [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2} complexes, studied in this work, because such an arrangement is the most common among the bimetallic assemblies of hexa- and octacyanometallates with a ratio [M(cyclam)]/[M(CN){sub n}]=3/2. For the first time was prepared and fully characterized a precursor (n-Bu{sub 4}N){sub 2}[Ru(NO)(CN){sub 5}], soluble in organic media. - Graphical abstract: The very first results in the design of 2D coordination polymers based on penta- and heptacyanometallates of 4d and5d transitions metals are presented. - Highlights: • Design of coordination polymers based on penta- and heptacyanometallates. • New Ru and Re cyanide based heterobimetallic coordination complexes. • Hydrolysis and ox/red processes involving [Re(CN){sub 7}]{sup 3+} during crystallization. • High magnetic anisotropy of [M(cyclam)]{sub 3}[Re(CN){sub 7}]{sub 2}(H{sub 2}O){sub n}, M=Cu, Ni, complexes.

  1. 3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides.

    PubMed

    Guo, Yuzheng; Liu, Dameng; Robertson, John

    2015-11-25

    The transition metal dichalcogenides (TMDs) are two-dimensional layered solids with van der Waals bonding between layers. We calculate their Schottky barrier heights (SBHs) using supercell models and density functional theory. It is found that the SBHs without defects are quite strongly pinned, with a pinning factor S of about S = 0.3, a similar value for both top and edge contact geometries. This arises because there is direct bonding between the contact metal atoms and the TMD chalcogen atoms, for both top and edge contact geometries, despite the weak interlayer bonding in the isolated materials. The Schottky barriers largely follow the metal induced gap state (MIGS) model, like those of three-dimensional semiconductors, despite the bonding in the TMDs being largely constrained within the layers. The pinning energies are found to be lower in the gap for edge contact geometries than for top contact geometries, which might be used to obtain p-type contacts on MoS2.

  2. Along-axis transition between narrow and wide rifts: Insights from 3D numerical experiments

    NASA Astrophysics Data System (ADS)

    Koptev, Alexander; Calais, Eric; Burov, Evgueni; Leroy, Sylvie; Gerya, Taras

    2016-04-01

    Based on performed high-resolution rheologically consistent three-dimensional thermo-mechanical numerical models, we show that there is a significant difference in the influence of the rheological profile on rifting style in the case of dominant active (plume-activated) rifting compared to dominant passive (far-field tectonic stresses) rifting. Narrow rifting, conventionally attributed to cold strong lithosphere in passive rifting mode, may develop in weak hot ultra-stretched lithosphere during active rifting, after plume impingement on a tectonically pre-stressed lithosphere. In that case, initially ultra-wide small-amplitude rift patterns focus, in a few Myr, in large-scale faults that form a narrow rift. Also, wide rifting may develop during ultra-slow spreading of strong lithosphere, and "switch" to the narrow rifting upon plume impingement. For further understanding the mechanisms behind the interactions between the mantle plume and far-field stresses in case of realistic horizontally heterogeneous lithosphere, we have tested our models on the case of the central East African Rift system (EARS). The EARS south of the Ethiopian Rift Valley bifurcates in two branches (eastern, magma-rich and western, magma-poor) surrounding the strong Tanzanian craton. Broad zones of low seismic velocity observed throughout the upper mantle beneath the central part of the EARS are consistent with the spreading of a deep mantle plume. The extensional features and topographic expression of the Eastern rift varies significantly north-southward: in northern Kenya the area of deformation is very wide (some 150-250 km in E-W direction), to the south the rift narrows to 60-70 km, yet further to the south this localized deformation widens again. Here we investigate this transition between localized and wide rifting using thermo-mechanical numerical modeling that couples, in a dynamic sense, the rise of the upper mantle material with the deformation of the African lithosphere below the

  3. Magnetoelectric and multiferroic properties in layered 3D transition metal oxides

    NASA Astrophysics Data System (ADS)

    Hwang, Jungmin

    Functional ferroelectric and magnetic materials have played an important role of modern technology in the sensor or storage device industries. Ferroelectricity and ferromagnetism emerge from different origins. However, it is discovered that these two seemingly unrelated phenomena can actually coexist in materials called multiferroics. Since current trends toward device miniaturization have increased interests in combining electronic and magnetic properies into multifunctional materials, multiferroics have attracted great attention. Ferromagnetic ferroelectric multiferroics are especially fascinating not only because they have both ferroic properties, but also because of the magnetoelectric coupling which leads the interaction between the magnetic and electric polarization. Recent theoretical breakthroughs in understanding the coexistence of magnetic and electrical ordering have regenerated a great interests in research of such magnetoelectric multiferroics. The long-sought control of electric polarization by magnetic fields was recently discovered in 'frustrated magnets', for example the perovskites RMnO3, RMn 2O5 (R: rare earth elements), Ni3V 2O8, delafossite CuFeO2, spinel CoCr2O 4, MnWO4, etc. In this dissertation, I have explored several magnetoelectric materials and multiferroics, which show significant magnetoelectric interactions between electric and magnetic orderings. The objects of my projects are focused on understanding the origins of such magnetoelectric couplings and establishing the magnetic/electric phase diagrams and the spin structures. I believe that my works would help to understand the mechanisms of magnetoelectric effects and multiferroics.

  4. Electronic structure of the chiral helimagnet and 3d-intercalated transition metal dichalcogenide Cr1/3NbS2

    DOE PAGES

    Sirca, N.; Mo, S. -K.; Bondino, F.; Pis, I.; Nappini, S.; Vilmercati, P.; Yi, Jieyu; Gai, Zheng; Snijders, Paul C.; Das, P. K.; et al

    2016-08-18

    The electronic structure of the chiral helimagnet Cr1/3NbS2 has been studied with core level and angle-resolved photoemission spectroscopy (ARPES). Intercalated Cr atoms are found to be effective in donating electrons to the NbS2 layers but also cause significant modifications of the electronic structure of the host NbS2 material. Specifically, the data provide evidence that a description of the electronic structure of Cr1/3NbS2 on the basis of a simple rigid band picture is untenable. The data also reveal substantial inconsistencies with the predictions of standard density functional theory. In conclusion, the relevance of these results to the attainment of a correctmore » description of the electronic structure of chiral helimagnets, magnetic thin films/multilayers, and transition metal dichalcogenides intercalated with 3d magnetic elements is discussed.« less

  5. ZIP3D: An elastic and elastic-plastic finite-element analysis program for cracked bodies

    NASA Technical Reports Server (NTRS)

    Shivakumar, K. N.; Newman, J. C., Jr.

    1990-01-01

    ZIP3D is an elastic and an elastic-plastic finite element program to analyze cracks in three dimensional solids. The program may also be used to analyze uncracked bodies or multi-body problems involving contacting surfaces. For crack problems, the program has several unique features including the calculation of mixed-mode strain energy release rates using the three dimensional virtual crack closure technique, the calculation of the J integral using the equivalent domain integral method, the capability to extend the crack front under monotonic or cyclic loading, and the capability to close or open the crack surfaces during cyclic loading. The theories behind the various aspects of the program are explained briefly. Line-by-line data preparation is presented. Input data and results for an elastic analysis of a surface crack in a plate and for an elastic-plastic analysis of a single-edge-crack-tension specimen are also presented.

  6. 3D Finite Element Analysis of Some Structural Modified PC Sleeper with the Vibration Characteristics between Sleeper and Ballast

    NASA Astrophysics Data System (ADS)

    Sakai, Hirotaka; Urakawa, Fumihiro; Aikawa, Akira; Namura, Akira

    The vibration of concrete sleepers is an important factor engendering track deterioration. In this paper, we created a three-dimensional finite element model to reproduce a prestressed concrete (PC) sleeper in detail, expressing influence of ballast layers with a 3D spring series and dampers to reproduce their vibration and dynamic characteristics. Determination of these parameters bases on the experimental modal analysis using an impact excitation technique for PC sleepers by adjusting the accelerance between the analytical results and experimental results. Furthermore, we compared the difference of these characteristics between normal sleepers and those with some structural modifications. Analytical results clarified that such means as sleeper width extension and increased sleeper thickness will influence the reduction of ballasted track vibration as improvements of PC sleepers.

  7. 3D Finite Element Modelling of Cutting Forces in Drilling Fibre Metal Laminates and Experimental Hole Quality Analysis

    NASA Astrophysics Data System (ADS)

    Giasin, Khaled; Ayvar-Soberanis, Sabino; French, Toby; Phadnis, Vaibhav

    2016-07-01

    Machining Glass fibre aluminium reinforced epoxy (GLARE) is cumbersome due to distinctively different mechanical and thermal properties of its constituents, which makes it challenging to achieve damage-free holes with the acceptable surface quality. The proposed work focuses on the study of the machinability of thin (~2.5 mm) GLARE laminate. Drilling trials were conducted to analyse the effect of feed rate and spindle speed on the cutting forces and hole quality. The resulting hole quality metrics (surface roughness, hole size, circularity error, burr formation and delamination) were assessed using surface profilometry and optical scanning techniques. A three dimensional (3D) finite-element (FE) model of drilling GLARE laminate was also developed using ABAQUS/Explicit to help understand the mechanism of drilling GLARE. The homogenised ply-level response of GLARE laminate was considered in the FE model to predict cutting forces in the drilling process.

  8. Experimental Investigation and 3D Finite Element Prediction of Temperature Distribution during Travelling Heat Sourced from Oxyacetylene Flame

    NASA Astrophysics Data System (ADS)

    Umar Alkali, Adam; Lenggo Ginta, Turnad; Majdi Abdul-Rani, Ahmad

    2015-04-01

    This paper presents a 3D transient finite element modelling of the workpiece temperature field produced during the travelling heat sourced from oxyacetylene flame. The proposed model was given in terms of preheat-only test applicable during thermally enhanced machining using the oxyacetylene flame as a heat source. The FEA model as well as the experimental test investigated the surface temperature distribution on 316L stainless steel at scanning speed of 100mm/min, 125mm/min 160mm/min, 200mm/min and 250mm/min. The parametric properties of the heat source maintained constant are; lead distance Ld =10mm, focus height Fh=7.5mm, oxygen gas pressure Poxy=15psi and acetylene gas pressure Pacty=25psi. An experimental validation of the temperature field induced on type 316L stainless steel reveal that temperature distribution increases when the travelling speed decreases.

  9. 3D Finite Element Model for Writing Long-Period Fiber Gratings by CO2 Laser Radiation

    PubMed Central

    Coelho, João M. P.; Nespereira, Marta; Abreu, Manuel; Rebordão, José

    2013-01-01

    In the last years, mid-infrared radiation emitted by CO2 lasers has become increasing popular as a tool in the development of long-period fiber gratings. However, although the development and characterization of the resulting sensing devices have progressed quickly, further research is still necessary to consolidate functional models, especially regarding the interaction between laser radiation and the fiber's material. In this paper, a 3D finite element model is presented to simulate the interaction between laser radiation and an optical fiber and to determine the resulting refractive index change. Dependence with temperature of the main parameters of the optical fiber materials (with special focus on the absorption of incident laser radiation) is considered, as well as convection and radiation losses. Thermal and residual stress analyses are made for a standard single mode fiber, and experimental results are presented. PMID:23941908

  10. Mixed-hybrid and vertex-discontinuous-Galerkin finite element modeling of multiphase compositional flow on 3D unstructured grids

    NASA Astrophysics Data System (ADS)

    Moortgat, Joachim; Firoozabadi, Abbas

    2016-06-01

    Problems of interest in hydrogeology and hydrocarbon resources involve complex heterogeneous geological formations. Such domains are most accurately represented in reservoir simulations by unstructured computational grids. Finite element methods accurately describe flow on unstructured meshes with complex geometries, and their flexible formulation allows implementation on different grid types. In this work, we consider for the first time the challenging problem of fully compositional three-phase flow in 3D unstructured grids, discretized by any combination of tetrahedra, prisms, and hexahedra. We employ a mass conserving mixed hybrid finite element (MHFE) method to solve for the pressure and flux fields. The transport equations are approximated with a higher-order vertex-based discontinuous Galerkin (DG) discretization. We show that this approach outperforms a face-based implementation of the same polynomial order. These methods are well suited for heterogeneous and fractured reservoirs, because they provide globally continuous pressure and flux fields, while allowing for sharp discontinuities in compositions and saturations. The higher-order accuracy improves the modeling of strongly non-linear flow, such as gravitational and viscous fingering. We review the literature on unstructured reservoir simulation models, and present many examples that consider gravity depletion, water flooding, and gas injection in oil saturated reservoirs. We study convergence rates, mesh sensitivity, and demonstrate the wide applicability of our chosen finite element methods for challenging multiphase flow problems in geometrically complex subsurface media.

  11. Finite Element Analysis of 2.5D Woven Composites, Part I: Microstructure and 3D Finite Element Model

    NASA Astrophysics Data System (ADS)

    Song, Jian; Wen, Weidong; Cui, Haitao; Zhang, Hongjian; Xu, Ying

    2016-02-01

    A new parameterized finite element model, called the Full-cell model, has been established based on the practical microstructure of 2.5D angle-interlock woven composites. This model considering the surface layer structure can predict the mechanical properties and estimate the structural performance such as the fiber volume fraction and inclination angle. According to introducing a set of periodic boundary condition, a reasonable overall stress field and periodic deformation are obtained. Furthermore, the model investigates the relationships among the woven parameters and elastic moduli, and shows the structural variation along with the corresponding woven parameters. Comparing the results calculated by FEM with the experiments, the veracity of calculation and reasonability based on the Full-cell model are confirmed. In the meantime, the predicted results based on the Full-cell model are more closed to the test results compared to those based on the Inner-cell model.

  12. Algebraic multigrid preconditioning within parallel finite-element solvers for 3-D electromagnetic modelling problems in geophysics

    NASA Astrophysics Data System (ADS)

    Koldan, Jelena; Puzyrev, Vladimir; de la Puente, Josep; Houzeaux, Guillaume; Cela, José María

    2014-06-01

    We present an elaborate preconditioning scheme for Krylov subspace methods which has been developed to improve the performance and reduce the execution time of parallel node-based finite-element (FE) solvers for 3-D electromagnetic (EM) numerical modelling in exploration geophysics. This new preconditioner is based on algebraic multigrid (AMG) that uses different basic relaxation methods, such as Jacobi, symmetric successive over-relaxation (SSOR) and Gauss-Seidel, as smoothers and the wave front algorithm to create groups, which are used for a coarse-level generation. We have implemented and tested this new preconditioner within our parallel nodal FE solver for 3-D forward problems in EM induction geophysics. We have performed series of experiments for several models with different conductivity structures and characteristics to test the performance of our AMG preconditioning technique when combined with biconjugate gradient stabilized method. The results have shown that, the more challenging the problem is in terms of conductivity contrasts, ratio between the sizes of grid elements and/or frequency, the more benefit is obtained by using this preconditioner. Compared to other preconditioning schemes, such as diagonal, SSOR and truncated approximate inverse, the AMG preconditioner greatly improves the convergence of the iterative solver for all tested models. Also, when it comes to cases in which other preconditioners succeed to converge to a desired precision, AMG is able to considerably reduce the total execution time of the forward-problem code-up to an order of magnitude. Furthermore, the tests have confirmed that our AMG scheme ensures grid-independent rate of convergence, as well as improvement in convergence regardless of how big local mesh refinements are. In addition, AMG is designed to be a black-box preconditioner, which makes it easy to use and combine with different iterative methods. Finally, it has proved to be very practical and efficient in the

  13. Defect energetics and magnetic properties of 3 d-transition-metal-doped topological crystalline insulator SnTe

    NASA Astrophysics Data System (ADS)

    Wang, Na; Wang, JianFeng; Si, Chen; Gu, Bing-Lin; Duan, WenHui

    2016-08-01

    The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect energetics and magnetic properties of 3 d transition-metal (TM)-doped SnTe. We find that the doped TM atoms prefer to stay in the neutral states and have comparatively high formation energies, suggesting that the uniform TMdoping in SnTe with a higher concentration will be difficult unless clustering. In the dilute doping regime, all the magnetic TMatoms are in the high-spin states, indicating that the spin splitting energy of 3 d TM is stronger than the crystal splitting energy of the SnTe ligand. Importantly, Mn-doped SnTe has relatively low defect formation energy, largest local magnetic moment, and no defect levels in the bulk gap, suggesting that Mn is a promising magnetic dopant to realize the magnetic order for the theoretically-proposed large-Chern-number quantum anomalous Hall effect (QAHE) in SnTe.

  14. Multigrid mapping and box relaxation for simulation of the whole process of flow transition in 3-D boundary layers

    SciTech Connect

    Liu, C.; Liu, Z.

    1994-12-31

    A new multilevel technology was developed in this study which provides a successful numerical simulation for the whole process of flow transition in 3-D flat plate boundary layers, including linear growth, secondary instability, breakdown, and transition on a relatively coarse grid with low CPU cost. A fourth-order finite difference scheme on stretched and staggered grids, a fully implicit time-marching technique, a semi-coarsening multigrid based on the so-called approximate line-box relaxation, and a buffer domain for the outflow boundary conditions were all employed for high-order accuracy, good stability, and fast convergence. A new fine-coarse-fine grid mapping technique was developed to catch the large eddies and represent main roles of small eddies to keep the code running after the laminar flow breaks down. The computational results are in good agreement with linear stability theory, secondary instability theory, and some experiments. The computation also reproduced the K-type and C-type transition observed by laboratory experiments. The CPU cost for a typical case is around 2-9 CRAY-YMP hours.

  15. Plate deformation at the transition between collision and subduction: insights from 3D thermo-mechanical laboratory experiments

    NASA Astrophysics Data System (ADS)

    Boutelier, D. A.; Cruden, A. R.; Oncken, O.

    2012-04-01

    3-D thermo-mechanical laboratory experiments of arc-continent collision investigate plate deformation at the transition between collision and subduction. Deformation in the collision area propagates into the subduction-collision transition zone via along-strike coupling of the neighboring segments of the plate boundary. The largest along-strike gradient of trench-perpendicular compression produced by a passive margin turning by 90 degrees does not generate sufficiently localized shear strain in the transition zone to cause a strike-slip system. This is because of the fast propagation of lithosphere failure in the arc area. Deformation is thus continuous along-strike, but the deformation mechanism is three-dimensional and progressive structural variations arise because the coupling between neighboring segments induces either advanced or delayed failure of the arc lithosphere and passive margin. During the initial stage of collision, the accretionary wedge is partially subducted, the interplate zone is lubricated, and shear traction drops. Thus large convergence obliquity does not produce a migrating fore-arc sliver. Instead, the fore-arc motion is due to the pressure force generated by subduction of the buoyant continental crust. It follows that convergence obliquity does not yield trench-parallel deformation of the fore-arc and its influence on the collision process is limited. However, convergence obliquity may have shaped the active margin during the stage of oceanic subduction stage, prior to collision, and inherited structures may impact the propagation mechanism.

  16. First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks

    SciTech Connect

    Bak, J. H.; Le, V. D.; Kang, J.; Wei, S. H.; Kim, Y. H.

    2012-04-05

    Open-site paddle wheels, comprised of two transition metals bridged with four carboxylate ions, have been widely used for constructing metal-organic frameworks with large surface area and high binding energy sites. Using first-principles density functional theory calculations, we have investigated atomic and electronic structures of various 3d transition metal paddle wheels before and after metal exposure and their hydrogen adsorption properties at open metal sites. Notably, the hydrogen adsorption is impeded by covalent metal-metal bonds in early transition metal paddle wheels from Sc to Cr and by the strong ferromagnetic coupling of diatomic Mn and Fe in the paddle wheel configurations. A significantly enhanced H{sub 2} adsorption is predicted in the nonmagnetic Co{sub 2} and Zn{sub 2} paddle wheel with the binding energy of {approx}0.2 eV per H{sub 2}. We also propose the use of two-dimensional Co{sub 2} and Zn{sub 2} paddle wheel frameworks that could have strongly adsorbed dihydrogen up to 1.35 wt % for noncryogenic hydrogen storage applications.

  17. Calculations with spectroscopic accuracy for the ground configuration (3 d9 ) forbidden transition in Co-like ions

    NASA Astrophysics Data System (ADS)

    Guo, X. L.; Si, R.; Li, S.; Huang, M.; Hutton, R.; Wang, Y. S.; Chen, C. Y.; Zou, Y. M.; Wang, K.; Yan, J.; Li, C. Y.; Brage, T.

    2016-01-01

    We present systematic and large-scale calculations for the fine-structure energy splitting and transition rate between the 3 d93/2,5/2,2D levels of Co-like ions with 28 ≤Z ≤100 . Two different fully relativistic approaches are used, based on the multiconfiguration Dirac-Hartree-Fock (MCDHF) theory and the relativistic many-body-perturbation theory (RMBPT). Especially the former gives results of similar accuracy as experiments for a large range of ions. Our calculations are therefore accurate enough to probe Breit and quantum-electro-dynamic effects. To obtain spectroscopic accuracy, we show that it is important to include deep core-valence correlation, down to and including the n =2 shell. We estimate that the uncertainties of our wavelengths are within the uncertainty of experiments, i.e., 0.02%. We also show that the frequently used flexible atomic code has an inaccurate treatment of the self-energy (SE) contribution and of the M 1 -transition properties for lower-Z ions. After correcting for the SE calculation, the resulting RMBPT transition energies are in good agreement with the MCDHF ones, especially for the high-Z end of the Co-like sequence.

  18. Experimental wavelengths for intrashell transitions in tungsten ions with partially filled 3p and 3d subshells

    NASA Astrophysics Data System (ADS)

    Lennartsson, Thomas; Clementson, Joel; Beiersdorfer, Peter

    2013-06-01

    Spectra and measured wavelengths of intrashell n=3 transitions in highly charged tungsten ions with partially filled 3p and 3d valence shells, Al-like W61+ through Fe-like W48+, are presented. The ions were created and excited at the electron-beam ion-trap facility at the Lawrence Livermore National Laboratory and measured with a high-resolution grazing-incidence spectrometer. The spectral lines were studied in the 27-41 Å range and were analyzed by a comparison with synthetic spectra based on a collisional-radiative model. We determined that the emission includes not only electric-dipole-allowed transitions, but also several electric-quadrupole and magnetic-dipole transitions. Line-position uncertainties as low as 25 ppm were achieved. Thus, our measurements provide much-needed benchmarks for calculations of the atomic structure of highly charged ions with a partially filled subshell, since these ions are difficult to calculate due to electron-correlation effects.

  19. An analysis of the mechanical parameters used for finite element compression of a high-resolution 3D breast phantom

    PubMed Central

    Hsu, Christina M. L.; Palmeri, Mark L.; Segars, W. Paul; Veress, Alexander I.; Dobbins, James T.

    2011-01-01

    Purpose: The authors previously introduced a methodology to generate a realistic three-dimensional (3D), high-resolution, computer-simulated breast phantom based on empirical data. One of the key components of such a phantom is that it provides a means to produce a realistic simulation of clinical breast compression. In the current study, they have evaluated a finite element (FE) model of compression and have demonstrated the effect of a variety of mechanical properties on the model using a dense mesh generated from empirical breast data. While several groups have demonstrated an effective compression simulation with lower density finite element meshes, the presented study offers a mesh density that is able to model the morphology of the inner breast structures more realistically than lower density meshes. This approach may prove beneficial for multimodality breast imaging research, since it provides a high level of anatomical detail throughout the simulation study. Methods: In this paper, the authors describe methods to improve the high-resolution performance of a FE compression model. In order to create the compressible breast phantom, dedicated breast CT data was segmented and a mesh was generated with 4-noded tetrahedral elements. Using an explicit FE solver to simulate breast compression, several properties were analyzed to evaluate their effect on the compression model including: mesh density, element type, density, and stiffness of various tissue types, friction between the skin and the compression plates, and breast density. Following compression, a simulated projection was generated to demonstrate the ability of the compressible breast phantom to produce realistic simulated mammographic images. Results: Small alterations in the properties of the breast model can change the final distribution of the tissue under compression by more than 1 cm; which ultimately results in different representations of the breast model in the simulated images. The model

  20. Modeling STM tips by single absorbed atoms on W(100) films: 3d and 4d transition-metal atoms

    NASA Astrophysics Data System (ADS)

    Hofer, W. A.; Redinger, J.; Podloucky, R.

    2001-09-01

    In order to provide comprehensive data on the electronic structure of realistic STM tips we have studied tungsten (100) films with adsorbed single 3d and 4d transition-metal atoms by ab initio molecular-dynamics and full potential methods. Molecular dynamics using ultrasoft pseudopotentials has been used to determine the relaxation of adsorbate and surface layers. Subsequently the electronic structure of the relaxed model tip has been calculated with an all-electron full potential method. The results suggest that the chemical nature of the tip apex to a high degree determines achievable corrugations and that results for current and corrugation values in a perturbation approach might be considerably improved by including the electronic structure of the tip.

  1. The K x-ray line structures of the 3d-transition metals in warm dense plasma

    NASA Astrophysics Data System (ADS)

    Szymańska, E.; Syrocki, Ł.; Słabkowska, K.; Polasik, M.; Rzadkiewicz, J.

    2016-09-01

    The shapes and positions of the Kα1 and Kα2 x-ray lines for 3d-transition metals can vary substantially as electrons are stripped from the outer-shells. This paper shows the detailed line shapes for nickel and zinc, obtained by calculations with a multiconfiguration Dirac-Fock method that includes Breit interaction and quantum electrodynamics corrections. The line shapes can be useful in interpreting hot, dense plasmas with energetic electrons for which the K x-ray lines are optically thin, as may be produced by pulsed power machines such as the plasma-filled rod pinch diode or the plasma focus, or in short-pulsed high power laser plasmas.

  2. 3D Quantification of Wall Shear Stress and Oscillatory Shear Index Using a Finite-Element Method in 3D CINE PC-MRI Data of the Thoracic Aorta.

    PubMed

    Sotelo, Julio; Urbina, Jesus; Valverde, Israel; Tejos, Cristian; Irarrazaval, Pablo; Andia, Marcelo E; Uribe, Sergio; Hurtado, Daniel E

    2016-06-01

    Several 2D methods have been proposed to estimate WSS and OSI from PC-MRI, neglecting the longitudinal velocity gradients that typically arise in cardiovascular flow, particularly on vessel geometries whose cross section and centerline orientation strongly vary in the axial direction. Thus, the contribution of longitudinal velocity gradients remains understudied. In this work, we propose a 3D finite-element method for the quantification of WSS and OSI from 3D-CINE PC-MRI that accounts for both in-plane and longitudinal velocity gradients. We demonstrate the convergence and robustness of the method on cylindrical geometries using a synthetic phantom based on the Poiseuille flow equation. We also show that, in the presence of noise, the method is both stable and accurate. Using computational fluid dynamics simulations, we show that the proposed 3D method results in more accurate WSS estimates than those obtained from a 2D analysis not considering out-of-plane velocity gradients. Further, we conclude that for irregular geometries the accurate prediction of WSS requires the consideration of longitudinal gradients in the velocity field. Additionally, we compute 3D maps of WSS and OSI for 3D-CINE PC-MRI data sets from an aortic phantom and sixteen healthy volunteers and two patients. The OSI values show a greater dispersion than WSS, which is strongly dependent on the PC-MRI resolution. We envision that the proposed 3D method will improve the estimation of WSS and OSI from 3D-CINE PC-MRI images, allowing for more accurate estimates in vessels with pathologies that induce high longitudinal velocity gradients, such as coarctations and aneurisms.

  3. Relative stability of normal vs. inverse spinel for 3d transition metal oxides as lithium intercalation cathodes.

    PubMed

    Bhattacharya, Jishnu; Wolverton, C

    2013-05-01

    Spinel oxides represent an important class of cathode materials for Li-ion batteries. Two major variants of the spinel crystal structure are normal and inverse. The relative stability of normal and inverse ordering at different stages of lithiation has important consequences in lithium diffusivity, voltage, capacity retention and battery life. In this paper, we investigate the relative structural stability of normal and inverse structures of the 3d transition metal oxide spinels with first-principles DFT calculations. We have considered ternary spinel oxides LixM2O4 with M = Ti, V, Cr, Mn, Fe, Co and Ni in both lithiated (x = 1) and delithiated (x = 0) conditions. We find that for all lithiated spinels, the normal structure is preferred regardless of the metal. We observe that the normal structure for all these oxides has a lower size mismatch between octahedral cations compared to the inverse structure. With delithiation, many of the oxides undergo a change in stability with vanadium in particular, showing a tendency to occupy tetrahedral sites. We find that in the delithiated oxide, only vanadium ions can access a +5 oxidation state which prefers tetrahedral coordination. We have also calculated the average voltage of lithiation for these spinels. The calculated voltages agree well with the previously measured and calculated values, wherever available. For the yet to be characterized spinels, our calculation provides voltage values which can motivate further experimental attention. Lastly, we observe that all the normal spinel oxides of the 3d transition metal series have a driving force for a transformation to the non-spinel structure upon delithiation.

  4. Assessment of entrainment and deposition for a potential landslide in Lushan area, central Taiwan by 3D discrete element simulation

    NASA Astrophysics Data System (ADS)

    Lu, C.; Tang, C.; Hu, J.; Chan, Y.; Chi, C.

    2011-12-01

    The subtropical climate and annual average about four typhoons, combined with frequent earthquakes trigger the landslide hazards in mountainous area in Taiwan. The potential Lushan landslide area is located at a famous hotspring district of Nantou County in central Taiwan which slides frequently due to heavy rainfall during pouring rain or typhoon seasons. Lushan landslide demonstrates a typical deep-seated (up to 80 meters) creep deformation of a slate rock slope with high dip angles. Under the weathering effects, the slide surface is currently extending to the lower slope was formed by the coalescing of the joints on the upper eastern slope as well as the interface between the sandy slate and the slate on the upper western slope. In this study, we simulate the process of Lushan landslide by using PFC3D, which is conducted by adopting the 3D granular discrete element method. In this simulation, we assume the whole sliding block as an inhomogeneous layer of weaken slate. We extrapolate the slip plane depth according to the result of borehole, TDR and RIF profiles. The main landslide area is about 18 hectares and the volume is about 9 million cubic meters, which is filled with 30 thousand ball elements. The topography is represented by 25,620 wall elements based on the 5m digital elevation model. We set 9 monitoring balls on surface to monitor the velocity and run-out path. According to the field work, we defined the weak planes by the strike and dip of cleavage and joint. From our results, the run-out zone is about 40 hectares. The debris will cover whole Lushan hotspring district in 20 seconds and all rock mass will almost stop after 150 seconds. The predicted maximum velocity is about 40m/s. According to the velocity profile, we can see three and four times accelerations from monitored particles. The collision of particles during sliding and complex terrain explains the fluctuation of velocity profile with time. The numerical results of this study will provide

  5. 3D finite element analysis of immediate loading of single wide versus double implants for replacing mandibular molar

    PubMed Central

    Desai, Shrikar R.; Karthikeyan, I.; Gaddale, Reetika

    2013-01-01

    Purpose: The purpose of this finite element study was to compare the stresses, strains, and displacements of double versus single implant in immediate loading for replacing mandibular molar. Materials and Methods: Two 3D FEM (finite element method) models were made to simulate implant designs. The first model used 5-mm-wide diameter implant to support a single molar crown. The second model used 3.75-3.75 double implant design. Anisotropic properties were assigned to bone model. Each model was analyzed with single force magnitude (100 N) in vertical axis. Results: This FEM study suggested that micromotion can be controlled better for double implants compared to single wide-diameter implants. The Von Mises stress for double implant showed 74.44% stress reduction compared to that of 5-mm implant. The Von Mises elastic strain was reduced by 61% for double implant compared to 5-mm implant. Conclusion: Within the limitations of the study, when the mesiodistal space for artificial tooth is more than 12.5 mm, under immediate loading, the double implant support should be considered. PMID:24554890

  6. A two-scale model for frictional cracks in 3D fractured brittle media with the extended finite element method

    NASA Astrophysics Data System (ADS)

    Liu, F.; Borja, R. I.

    2009-12-01

    Stress concentration induced by the heterogeneity in brittle geomaterials is generally considered as the driving force in the evolution of the microstructure (such as the crack and pore microstructure). Specifically, modeling heterogeneity is key to properly predicting the nucleation, coalescence and propagation of micro-cracks in brittle solids. In this paper, we propose a two-scale model for frictional cracks in fractured brittle media. The major crack in the study domain is modeled at a macro level, while the micro-cracks are modeled at a finer scale. The macro-scale behavior is described by a standard boundary value problem. The finer-scale problem is modeled using the notion of representative elementary volume (REV) consisting of a solid volume with distributed micro-cracks. Periodic boundary condition and small strain formulation are assumed in the finer-scale analysis. The scale bridging mechanism is borrowed from the standard homogenization technique. The proposed model is implemented with the extended finite element method. The macro stress at each Gauss point in the finite element formulation is computed as the volume average of finer-scale stresses in each corresponding REV. The macro tangent operator is computed using a perturbation method. For 3D problems, six independent linear perturbation analyses are carried out for each numerical integration point. Our numerical examples capture the nucleation and coalescence of micro-cracks, which can be used to infer the potential propagation direction of the major crack.

  7. PDE-based geophysical modelling using finite elements: examples from 3D resistivity and 2D magnetotellurics

    NASA Astrophysics Data System (ADS)

    Schaa, R.; Gross, L.; du Plessis, J.

    2016-04-01

    We present a general finite-element solver, escript, tailored to solve geophysical forward and inverse modeling problems in terms of partial differential equations (PDEs) with suitable boundary conditions. Escript’s abstract interface allows geoscientists to focus on solving the actual problem without being experts in numerical modeling. General-purpose finite element solvers have found wide use especially in engineering fields and find increasing application in the geophysical disciplines as these offer a single interface to tackle different geophysical problems. These solvers are useful for data interpretation and for research, but can also be a useful tool in educational settings. This paper serves as an introduction into PDE-based modeling with escript where we demonstrate in detail how escript is used to solve two different forward modeling problems from applied geophysics (3D DC resistivity and 2D magnetotellurics). Based on these two different cases, other geophysical modeling work can easily be realized. The escript package is implemented as a Python library and allows the solution of coupled, linear or non-linear, time-dependent PDEs. Parallel execution for both shared and distributed memory architectures is supported and can be used without modifications to the scripts.

  8. Scattering of elastic waves by an arbitrary shaped 3-D planar crack using the Indirect Boundary Element Method

    NASA Astrophysics Data System (ADS)

    Viveros, U.; Sanchez-Sesma, F. J.; Luzon, F.

    2001-12-01

    The scattering of elastic waves by various types of cracks is an important engineering problem. From a physical point of view the question that arises is up to what degree will a local perturbation in a medium modifies the scattered wave field. For instance, in the seismic monitoring to enhance oil recovery (due to extensive presence of cracks and cavities) a crucial problem is to determine zones where there are physical property changes. Modelling such highly heterogeneous media is critical to increased production from oil and gas. In order to study scattering effects caused by arbitrary-shaped cracks a simplified indirect boundary element method (BEM) is used to compute the seismic response of a 3-D crack under incident elastic P and S waves. The method is based on the integral representation for scattered elastic waves using single layer boundary sources. This approach is called indirect BEM in the literature as the sources strengths should be obtained as an intermediate step. Scattered waves are constructed at the boundaries from which they radiate. Therefore, this method can be regarded as a numerical realization of Huygens' principle. Boundary conditions lead to a system of integral for boundary sources. A simplified discretization scheme is used. It is based on the approximate rectification of the surfaces involved using circles for the numerical and analytical integration of the exact Green's function for the unbounded elastic space. Radiation patterns for penny-shaped and croissant-shaped cracks are explored. The scattering effects of the elastic waves in a homogeneous isotropic infinite elastic medium with a 3-D crack are displayed in both frequency and time domains.

  9. The effect of thread design on stress distribution in a solid screw implant: a 3D finite element analysis.

    PubMed

    Eraslan, Oğuz; Inan, Ozgür

    2010-08-01

    The biomechanical behavior of implant thread plays an important role on stresses at implant-bone interface. Information about the effect of different thread profiles upon the bone stresses is limited. The purpose of this study was to evaluate the effects of different implant thread designs on stress distribution characteristics at supporting structures. In this study, three-dimensional (3D) finite element (FE) stress-analysis method was used. Four types of 3D mathematical models simulating four different thread-form configurations for a solid screw implant was prepared with supporting bone structure. V-thread (1), buttress (2), reverse buttress (3), and square thread designs were simulated. A 100-N static axial occlusal load was applied to occlusal surface of abutment to calculate the stress distributions. Solidworks/Cosmosworks structural analysis programs were used for FE modeling/analysis. The analysis of the von Mises stress values revealed that maximum stress concentrations were located at loading areas of implant abutments and cervical cortical bone regions for all models. Stress concentration at cortical bone (18.3 MPa) was higher than spongious bone (13.3 MPa), and concentration of first thread (18 MPa) was higher than other threads (13.3 MPa). It was seen that, while the von Mises stress distribution patterns at different implant thread models were similar, the concentration of compressive stresses were different. The present study showed that the use of different thread form designs did not affect the von Mises concentration at supporting bone structure. However, the compressive stress concentrations differ by various thread profiles.

  10. A first-principles investigation of the effect of relaxation on the alloy formation in the aluminum-3 d-transition-metal system

    NASA Astrophysics Data System (ADS)

    Nikitin, N. Yu.

    2012-05-01

    The aim of this investigation is to establish the effect of relaxation on the formation of ordered substitutional solid solutions in Al1 - x M x alloys ( M = 3 d metal; x = 1.6 at %). As the main parameters of the process of formation of the aluminum-based solution, thermodynamic quantities such as the energy of dissolution and the cohesive energy have been chosen; for choosing the most appropriate substitutional element, an analysis of the relaxation energy and deviations of empirical atomic radii of the impurity from the radius of the matrix-forming element has been suggested. It has been shown that there is a correlation between these thermodynamic quantities through the behavior of the density of electronic states and the Fermi energy. A regular relation has also been demonstrated to exist between the relaxation and stability of arising solid solutions, which supports the applicability of the analysis of relaxation energy depending on the atomic radius of the matrix-substituting element. The presence of anomalies in the behavior of magnetic properties of some aluminum alloys with transition metals has been shown and their explanation is given.

  11. 3-D imaging using row-column-addressed arrays with integrated apodization - part i: apodization design and line element beamforming.

    PubMed

    Rasmussen, Morten Fischer; Christiansen, Thomas Lehrmann; Thomsen, Erik Vilain; Jensen, Jørgen Arendt

    2015-05-01

    This paper investigates the effect of transducerintegrated apodization in row-column-addressed arrays and presents a beamforming approach specific for such arrays. Row-column addressing 2-D arrays greatly reduces the number of active channels needed to acquire a 3-D volume. A disadvantage of row-column-addressed arrays is an apparent ghost effect in the point spread function caused by edge waves. This paper investigates the origin of the edge waves and the effect of introducing an integrated apodization to reduce the ghost echoes. The performance of a λ/2-pitch 5-MHz 128 + 128 row-column-addressed array with different apodizations is simulated. A Hann apodization is shown to decrease imaging performance away from the center axis of the array because of a decrease in main lobe amplitude. Instead, a static roll-off apodization region located at the ends of the line elements is proposed. In simulations, the peak ghost echo intensity of a scatterer at (x,y, z) = (8, 3, 30) mm was decreased by 43 dB by integrating roll-off apodization into the array. The main lobe was unaffected by the apodization. Simulations of a 3-mm-diameter anechoic blood vessel at 30 mm depth showed that applying the transducer-integrated apodization increased the apparent diameter of the vessel from 2.0 mm to 2.4 mm, corresponding to an increase from 67% to 80% of the true vessel diameter. The line element beamforming approach is shown to be essential for achieving correct time-of-flight calculations, and hence avoid geometrical distortions. In Part II of this work, experimental results from a capacitive micromachined ultrasonic transducer with integrated roll-off apodization are given to validate the effect of integrating apodization into the line elements. PMID:25974918

  12. The Distributed Lambda (?) Model (DLM): A 3-D, Finite-Element Muscle Model Based on Feldman's ? Model; Assessment of Orofacial Gestures

    ERIC Educational Resources Information Center

    Nazari, Mohammad Ali; Perrier, Pascal; Payan, Yohan

    2013-01-01

    Purpose: The authors aimed to design a distributed lambda model (DLM), which is well adapted to implement three-dimensional (3-D), finite-element descriptions of muscles. Method: A muscle element model was designed. Its stress-strain relationships included the active force-length characteristics of the ? model along the muscle fibers, together…

  13. DYNA3D: A nonlinear, explicit, three-dimensional finite element code for solid and structural mechanics, User manual. Revision 1

    SciTech Connect

    Whirley, R.G.; Engelmann, B.E.

    1993-11-01

    This report is the User Manual for the 1993 version of DYNA3D, and also serves as a User Guide. DYNA3D is a nonlinear, explicit, finite element code for analyzing the transient dynamic response of three-dimensional solids and structures. The code is fully vectorized and is available on several computer platforms. DYNA3D includes solid, shell, beam, and truss elements to allow maximum flexibility in modeling physical problems. Many material models are available to represent a wide range of material behavior, including elasticity, plasticity, composites, thermal effects, and rate dependence. In addition, DYNA3D has a sophisticated contact interface capability, including frictional sliding and single surface contact. Rigid materials provide added modeling flexibility. A material model driver with interactive graphics display is incorporated into DYNA3D to permit accurate modeling of complex material response based on experimental data. Along with the DYNA3D Example Problem Manual, this document provides the information necessary to apply DYNA3D to solve a wide range of engineering analysis problems.

  14. Object-oriented philosophy in designing adaptive finite-element package for 3D elliptic deferential equations

    NASA Astrophysics Data System (ADS)

    Zhengyong, R.; Jingtian, T.; Changsheng, L.; Xiao, X.

    2007-12-01

    Although adaptive finite-element (AFE) analysis is becoming more and more focused in scientific and engineering fields, its efficient implementations are remain to be a discussed problem as its more complex procedures. In this paper, we propose a clear C++ framework implementation to show the powerful properties of Object-oriented philosophy (OOP) in designing such complex adaptive procedure. In terms of the modal functions of OOP language, the whole adaptive system is divided into several separate parts such as the mesh generation or refinement, a-posterior error estimator, adaptive strategy and the final post processing. After proper designs are locally performed on these separate modals, a connected framework of adaptive procedure is formed finally. Based on the general elliptic deferential equation, little efforts should be added in the adaptive framework to do practical simulations. To show the preferable properties of OOP adaptive designing, two numerical examples are tested. The first one is the 3D direct current resistivity problem in which the powerful framework is efficiently shown as only little divisions are added. And then, in the second induced polarization£¨IP£©exploration case, new adaptive procedure is easily added which adequately shows the strong extendibility and re-usage of OOP language. Finally we believe based on the modal framework adaptive implementation by OOP methodology, more advanced adaptive analysis system will be available in future.

  15. Finite element simulation and analytical modeling of 3D multi scale diffusion in nanocomposites with permeable stacks

    NASA Astrophysics Data System (ADS)

    Greco, A.; Maffezzoli, A.

    2016-01-01

    This work is aimed to study the mass transport in 3D nanocomposites, characterized by the presence of permeable lamellar stacks, by means of finite element (FE) analysis. To this purpose, a geometric model was developed, based on a random distribution of non-interpenetrating stacks, each one made of regularly spaced platelets, which are considered representative of an intercalated nanocomposite. The morphological features of the stacks are the number of lamellae and the thickness of lamellar galleries, which determine the thickness, and therefore the aspect ratio. FE simulation results showed the relevance of diffusion within stack, and therefore the unsuitableness of the assumption of stack impermeability. The diffusion behavior of nanocomposites made of permeable stacks was modeled by considering the probability of collision of diffusing particles on the stack surface. For a random orientation of stacks, the developed analytical model showed an excellent agreement with the FE simulation results. It was shown that other analytical models found in literature are not able to capture the dependence of diffusivity on the morphology of intercalated nanocomposites. The developed analytical model allowed estimating the error arising from the assumption of impermeable stacks in the estimation of nanofiller aspect ratio from experimental diffusivity data.

  16. 3D modeling of the total electric field induced by transcranial magnetic stimulation using the boundary element method

    NASA Astrophysics Data System (ADS)

    Salinas, F. S.; Lancaster, J. L.; Fox, P. T.

    2009-06-01

    Transcranial magnetic stimulation (TMS) delivers highly localized brain stimulations via non-invasive externally applied magnetic fields. This non-invasive, painless technique provides researchers and clinicians with a unique tool capable of stimulating both the central and peripheral nervous systems. However, a complete analysis of the macroscopic electric fields produced by TMS has not yet been performed. In this paper, we addressed the importance of the secondary E-field created by surface charge accumulation during TMS using the boundary element method (BEM). 3D models were developed using simple head geometries in order to test the model and compare it with measured values. The effects of tissue geometry, size and conductivity were also investigated. Finally, a realistically shaped head model was used to assess the effect of multiple surfaces on the total E-field. Secondary E-fields have the greatest impact at areas in close proximity to each tissue layer. Throughout the head, the secondary E-field magnitudes typically range from 20% to 35% of the primary E-field's magnitude. The direction of the secondary E-field was generally in opposition to the primary E-field; however, for some locations, this was not the case (i.e. going from high to low conductivity tissues). These findings show that realistically shaped head geometries are important for accurate modeling of the total E-field.

  17. Examination of Buoyancy-Reduction Effect in Induction-Heating Cookers by Using 3D Finite Element Method

    NASA Astrophysics Data System (ADS)

    Yonetsu, Daigo; Tanaka, Kazufumi; Hara, Takehisa

    In recent years, induction-heating (IH) cookers that can be used to heat nonmagnetic metals such as aluminum have been produced. Occasionally, a light pan moves on a glass plate due to buoyancy when heated by an IH cooker. In some IH cookers, an aluminum plate is mounted between the glass plate and the coil in order to reduce the buoyancy effect. The objective of this research is to evaluate the buoyancy-reduction effect and the heating effect of buoyancy-reduction plates. Eddy current analysis is carried out by 3D finite element method, and the electromagnetic force and the heat distribution on the heating plate are calculated. After this calculation is performed, the temperature distribution of the heating plate is calculated by heat transfer analysis. It is found that the shape, area, and the position of the buoyancy reduction plate strongly affect the buoyancy and the heat distribution. The impact of the shape, area, and position of the buoyancy reduction plate was quantified. The phenomena in the heating were elucidated qualitatively.

  18. Numerical Simulation of 3D particulate flow by Coupling Multi-Fluid Model with Discrete Element Method

    NASA Astrophysics Data System (ADS)

    Guo, Liancheng; Morita, Koji; Tagami, Hirotaka; Tobita, Yoshiharu

    2014-06-01

    The postulated core disruptive accidents (CDAs) are regarded as particular difficulties in the safety analysis of liquid-metal fast reactors (LMFRs). In CDAs, the motions and interactions of solid particles, such as refrozen fuels, disrupted pellets, etc., not only dominate fundamental behaviors of multiphase flows, but also drastically influence the process of CDAs. The fast reactor safety analysis code, SIMMER-IV, which is a 3D, multi-velocity-field, multiphase, multicomponent, Eulerian, fluid dynamics code coupled with a fuel-pin model and a space- and energy-dependent neutron kinetics model, was successfully applied to a series of CDA assessments. However, strong interactions among solid particles as well as particle characteristics in multiphase flows with rich solid particles were not taken into consideration for fluid-dynamics models of SIMMER-IV. In this article, a hybrid method for multiphase flow analysis is developed by coupling the discrete element method (DEM) with the multi-fluid model of SIMMER-IV. In the coupling algorithm, motions of liquid and gas phases are solved by a time-factorization (time-splitting) method. For the solid phases, contacts among particles and interactions with fluid phases are considered through DEM. Numerical simulations of dam-break behavior with rich solid particles show reasonable agreements with corresponding experimental results. It is expected that SIMMER-IV coupled with DEM could provide a promising and useful computational tool for complicated multiphase-flow phenomena with high concentration of solid particles.

  19. 3D finite element analysis of a metallic sphere scatterer comparison of first and second order vector absorbing boundary conditions

    NASA Astrophysics Data System (ADS)

    Kanellopoulos, V. N.; Webb, J. P.

    1993-03-01

    A 3D vector analysis of plane wave scattering by a metallic sphere using finite elements and Absorbing Boundary Conditions (ABCs) is presented. The ABCs are applied on the outer surface that truncates the infinitely extending domain. Mixed order curvilinear covariantprojection elements are used to avoid spurious corruptions. The second order ABC is superior to the first at no extra computational cost. The errors due to incomplete absorption decrease as the outer surface is moved further away from the scatterer. An error of about 1% in near-field values was obtained with the second order ABC, when the outer surface was less than half a wavelength from the scatterer. Une analyse tridimensionnelle vectorielle de la diffusion d'onde plane sur une sphère métallique utilisant des éléments finis et des Conditions aux Limites Absorbantes (CLA) est présentée. Les CLA sont appliquées sur la surface exteme tronquant le domaine s'étendant à l'infini. Des éléments curvilignes mixtes utilisant des projections covariantes sont utilisés pour éviter des solutions parasites. La CLA de second ordre est supérieure à celle de premier ordre sans effort de calcul additionnel. Les erreurs dues à l'absorption incomplète décroissent à mesure que l'on déplace la surface externe à une distance croissante du diffuseur. Un taux d'erreur d'environ 1 % dans les valeurs du champ proche a été obtenu avec les CLA de second ordre lorsque la surface externe était placée à une distance inférieure à une demi-longueur de la source de diffusion.

  20. A theoretical study on the structures and energetics of hypothetical TiM(NCN)3 compounds of the 3d transition metals.

    PubMed

    Launay, Maxence; Dronskowski, Richard

    2005-08-01

    Quasi-ternary cyanamides and carbodiimides of general formula AB(NCN)(3) with A not equal B have neither been predicted nor synthesized. Thus, hypothetical compounds of that kind containing 3d transition metals were considered (A = Ti, B = Mn, Fe, Co, Ni, Cu) by means of density-functional calculations on 34 structural models, most of which were derived from chemically related phases. After performing structure optimizations based on the local-density approximation, the relative energetic orderings are rationalized in terms of geometrical factors such as molar volumes and polyhedral connections. Total-energy generalized-gradient calculations evidence that the most stable models are enthalpically favored with respect to the elements. Even at ambient temperatures, the ternary phases are predicted as being thermodynamically stable in terms of their Gibbs free formation energies, especially if energetically competing and low-lying binaries (TiC, TiN) can be excluded by a kinetic reaction control. The best models are characterized by low-spin magnetic transition metals found in octahedral coordination, and the TiN(6) and MN(6) polyhedra either share faces or edges.

  1. The role of 3D microenvironmental organization in MCF-7 epithelial–mesenchymal transition after 7 culture days

    SciTech Connect

    Foroni, Laura; Vasuri, Francesco; Valente, Sabrina; Gualandi, Chiara; Focarete, Maria Letizia; Caprara, Giacomo; Scandola, Mariastella; D'Errico-Grigioni, Antonia; Pasquinelli, Gianandrea

    2013-06-10

    We present a multi-technique study on in vitro epithelial–mesenchymal transition (EMT) in human MCF-7 cells cultured on electrospun scaffolds of poly(L-lactic acid) (PLA), with random and aligned fiber orientations. Our aim is to investigate the morphological and genetic characteristics induced by extracellular matrix in tumor cells cultured in different 3D environments, and at different time points. Cell vitality was assessed with AlamarBlue at days 1, 3, 5 and 7. Scanning electron microscopy was performed at culture days 3 and 7. Immunohistochemistry (for E-cadherin, β-catenin, cytokeratins, nucleophosmin, tubulin, Ki-67 and vimentin), immunofluorescence (for F-actin) western blot (for E-cadherin, β-catenin and vimentin) and transmission electron microscopy were carried out at day 7. An EMT gene array followed by PCR analysis confirmed the regulation of selected genes. At day 7, scanning electron microscopy on aligned-PLA revealed spindle-shaped cells gathered in buds and ribbon-like structures, with a higher nucleolar/nuclear ratio and a loss in E-cadherin and β-catenin at immunohistochemistry and western blot. An up-regulation of SMAD2, TGF-β2, TFPI2 and SOX10 was found in aligned-PLA compared to random-PLA cultured cells. The topography of the extracellular matrix has a role in tumor EMT, and a more aggressive phenotype characterizes MCF-7 cells cultured on aligned-PLA scaffold. -- Highlights: • After 7 culture days an aligned-PLA scaffold induces a spindle shape to MCF-7 cells. • Despite these changes, the aligned MCF-7 cells keep an epithelial phenotype. • The extracellular environment alone influences the E-cadherin/β-catenin axis. • The extracellular environment can promote the epithelial–mesenchymal transition.

  2. Effect of 3d-transition metal doping on the shielding behavior of barium borate glasses: a spectroscopic study.

    PubMed

    ElBatal, H A; Abdelghany, A M; Ghoneim, N A; ElBatal, F H

    2014-12-10

    UV-visible and FT infrared spectra were measured for prepared samples before and after gamma irradiation. Base undoped barium borate glass of the basic composition (BaO 40%-B2O3 60mol.%) reveals strong charge transfer UV absorption bands which are related to unavoidable trace iron impurities (Fe(3+)) within the chemical raw materials. 3d transition metal (TM)-doped glasses exhibit extra characteristic absorption bands due to each TM in its specific valence or coordinate state. The optical spectra show that TM ions favor generally the presence in the high valence or tetrahedral coordination state in barium borate host glass. Infrared absorption bands of all prepared glasses reveal the appearance of both triangular BO3 units and tetrahedral BO4 units within their characteristic vibrational modes and the TM-ions cause minor effects because of the low doping level introduced (0.2%). Gamma irradiation of the undoped barium borate glass increases the intensity of the UV absorption together with the generation of an induced broad visible band at about 580nm. These changes are correlated with suggested photochemical reactions of trace iron impurities together with the generation of positive hole center (BHC or OHC) within the visible region through generated electrons and positive holes during the irradiation process.

  3. 3D spin-flop transition in enhanced 2D layered structure single crystalline TlCo2Se2.

    PubMed

    Jin, Z; Xia, Z-C; Wei, M; Yang, J-H; Chen, B; Huang, S; Shang, C; Wu, H; Zhang, X-X; Huang, J-W; Ouyang, Z-W

    2016-10-01

    The enhanced 2D layered structure single crystalline TlCo2Se2 has been successfully fabricated, which exhibits field-induced 3D spin-flop phase transitions. In the case of the magnetic field parallel to the c-axis (B//c), the applied magnetic field induces the evolution of the noncollinear helical magnetic coupling into a ferromagnetic (FM) state with all the magnetization of the Co ion parallel to the c-axis. A striking variation of the field-induced strain within the ab-plane is noticed in the magnetic field region of 20-30 T. In the case of the magnetic field perpendicular to the c-axis (B  ⊥  c), the inter-layer helical antiferromagnetic (AFM) coupling may transform to an initial canted AFM coupling, and then part of it transforms to an intermediate metamagnetic phase with the alignment of two-up-one-down Co magnetic moments and finally to an ultimate FM coupling in higher magnetic fields. The robust noncollinear AFM magnetic coupling is completely destroyed above 30 T. In combination with the measurements of magnetization, magnetoresistance and field-induced strain, a complete magnetic phase diagram of the TlCo2Se2 single crystal has been depicted, demonstrating complex magnetic structures even though the crystal geometry itself gives no indication of the magnetic frustration. PMID:27485370

  4. First-principles study of nitric oxide oxidation on Pt(111) versus Pt overlayer on 3d transition metals

    SciTech Connect

    Arevalo, Ryan Lacdao; Escaño, Mary Clare Sison; Kasai, Hideaki

    2015-03-15

    Catalytic oxidation of NO to NO{sub 2} is a significant research interest for improving the quality of air through exhaust gas purification systems. In this paper, the authors studied this reaction on pure Pt and Pt overlayer on 3d transition metals using kinetic Monte Carlo simulations coupled with density functional theory based first principles calculations. The authors found that on the Pt(111) surface, NO oxidation proceeds via the Eley–Rideal mechanism, with O{sub 2} dissociative adsorption as the rate-determining step. The oxidation path via the Langmuir–Hinshelwood mechanism is very slow and does not significantly contribute to the overall reaction. However, in the Pt overlayer systems, the oxidation of NO on the surface is more thermodynamically and kinetically favorable compared to pure Pt. These findings are attributed to the weaker binding of O and NO on the Pt overlayer systems and the binding configuration of NO{sub 2} that promotes easier N-O bond formation. These results present insights for designing affordable and efficient catalysts for NO oxidation.

  5. First-principle study of the electronic structure and magnetism of lithium-adsorbed 3d transition-metal phthalocyanines

    NASA Astrophysics Data System (ADS)

    Wang, M.; Hu, Y.; Zhang, Z.; Li, Y.; Zhou, T.; Ren, J.

    2016-02-01

    Based on density functional theory (DFT) calculations, the electronic structures and magnetic properties of 3d transition-metal phthalocyanine (TMPc, TM = Ti, V, Cr, Mn, Fe, Co, Ni and Cu), as well as Li-adsorbed phthalocyanines have been studied. The results show that the pristine TMPcs all have a good D4h symmetry. When there is one Li atom adsorbed on TMPcs directly over (LiTMPc-α) or slantly above (LiTMPc-β) the TM atoms, the geometries and electronic structures will be changed. For LiTMPc-α systems, the central TM atoms will deviate from the molecular plane and the molecules exhibit good C4v symmetry. LiTMPc-β systems are more stable than LiTMPc-α systems but it do not possess D4h and C4v symmetries. The total and local magnetic moments and the charge transfer are also presented. Finally, by using the orbit mixing and splitting theory under D4h and C4v symmetry, we get the ordering of the energy levels of the central TM atoms.

  6. Electronic and magnetic properties of monolayer SiC sheet doped with 3d-transition metals

    NASA Astrophysics Data System (ADS)

    Bezi Javan, Masoud

    2016-03-01

    We theoretically studied the electronic and magnetic properties of the monolayer SiC sheet doped by 3d transition-metal (TM) atoms. The structural properties, induced strain, electronic and magnetic properties were studied for cases that a carbon or silicon of the SiC sheet replaced with TM atoms. We found that the mount of induced strain to the lattice structure of the SiC sheet with substituting TM atoms is different for Si (TMSi) and C (TMC) sites as the TMSi structures have lower value of the strain. Also the TM atoms can be substituted in the lattice of the SiC sheet with different binding energy values for TMSi and TMC structures as the TMSi structures have higher value of the binding energies. Dependent to the structural properties, the TM doped SiC sheets show magnetic or nonmagnetic properties. We found that some structures such as MnSi, CuSi and CoC configurations have significant total magnetic moment about 3 μB.

  7. 3D spin-flop transition in enhanced 2D layered structure single crystalline TlCo2Se2

    NASA Astrophysics Data System (ADS)

    Jin, Z.; Xia, Z.-C.; Wei, M.; Yang, J.-H.; Chen, B.; Huang, S.; Shang, C.; Wu, H.; Zhang, X.-X.; Huang, J.-W.; Ouyang, Z.-W.

    2016-10-01

    The enhanced 2D layered structure single crystalline TlCo2Se2 has been successfully fabricated, which exhibits field-induced 3D spin-flop phase transitions. In the case of the magnetic field parallel to the c-axis (B//c), the applied magnetic field induces the evolution of the noncollinear helical magnetic coupling into a ferromagnetic (FM) state with all the magnetization of the Co ion parallel to the c-axis. A striking variation of the field-induced strain within the ab-plane is noticed in the magnetic field region of 20-30 T. In the case of the magnetic field perpendicular to the c-axis (B  ⊥  c), the inter-layer helical antiferromagnetic (AFM) coupling may transform to an initial canted AFM coupling, and then part of it transforms to an intermediate metamagnetic phase with the alignment of two-up-one-down Co magnetic moments and finally to an ultimate FM coupling in higher magnetic fields. The robust noncollinear AFM magnetic coupling is completely destroyed above 30 T. In combination with the measurements of magnetization, magnetoresistance and field-induced strain, a complete magnetic phase diagram of the TlCo2Se2 single crystal has been depicted, demonstrating complex magnetic structures even though the crystal geometry itself gives no indication of the magnetic frustration.

  8. Polymorphism of iron at high pressure: A 3D phase-field model for displacive transitions with finite elastoplastic deformations

    NASA Astrophysics Data System (ADS)

    Vattré, A.; Denoual, C.

    2016-07-01

    A thermodynamically consistent framework for combining nonlinear elastoplasticity and multivariant phase-field theory is formulated at large strains. In accordance with the Clausius-Duhem inequality, the Helmholtz free energy and time-dependent constitutive relations give rise to displacive driving forces for pressure-induced martensitic phase transitions in materials. Inelastic forces are obtained by using a representation of the energy landscape that involves the concept of reaction pathways with respect to the point group symmetry operations of crystal lattices. On the other hand, additional elastic forces are derived for the most general case of large strains and rotations, as well as nonlinear, anisotropic, and different elastic pressure-dependent properties of phases. The phase-field formalism coupled with finite elastoplastic deformations is implemented into a three-dimensional Lagrangian finite element approach and is applied to analyze the iron body-centered cubic (α-Fe) into hexagonal close-packed (ɛ-Fe) phase transitions under high hydrostatic compression. The simulations exhibit the major role played by the plastic deformation in the morphological and microstructure evolution processes. Due to the strong long-range elastic interactions between variants without plasticity, a forward α → ɛ transition is energetically unfavorable and remains incomplete. However, plastic dissipation releases considerably the stored strain energy, leading to the α ↔ ɛ ↔α‧ (forward and reverse) polymorphic phase transformations with an unexpected selection of variants.

  9. The birth of a dinosaur footprint: Subsurface 3D motion reconstruction and discrete element simulation reveal track ontogeny

    PubMed Central

    2014-01-01

    Locomotion over deformable substrates is a common occurrence in nature. Footprints represent sedimentary distortions that provide anatomical, functional, and behavioral insights into trackmaker biology. The interpretation of such evidence can be challenging, however, particularly for fossil tracks recovered at bedding planes below the originally exposed surface. Even in living animals, the complex dynamics that give rise to footprint morphology are obscured by both foot and sediment opacity, which conceals animal–substrate and substrate–substrate interactions. We used X-ray reconstruction of moving morphology (XROMM) to image and animate the hind limb skeleton of a chicken-like bird traversing a dry, granular material. Foot movement differed significantly from walking on solid ground; the longest toe penetrated to a depth of ∼5 cm, reaching an angle of 30° below horizontal before slipping backward on withdrawal. The 3D kinematic data were integrated into a validated substrate simulation using the discrete element method (DEM) to create a quantitative model of limb-induced substrate deformation. Simulation revealed that despite sediment collapse yielding poor quality tracks at the air–substrate interface, subsurface displacements maintain a high level of organization owing to grain–grain support. Splitting the substrate volume along “virtual bedding planes” exposed prints that more closely resembled the foot and could easily be mistaken for shallow tracks. DEM data elucidate how highly localized deformations associated with foot entry and exit generate specific features in the final tracks, a temporal sequence that we term “track ontogeny.” This combination of methodologies fosters a synthesis between the surface/layer-based perspective prevalent in paleontology and the particle/volume-based perspective essential for a mechanistic understanding of sediment redistribution during track formation. PMID:25489092

  10. The birth of a dinosaur footprint: subsurface 3D motion reconstruction and discrete element simulation reveal track ontogeny.

    PubMed

    Falkingham, Peter L; Gatesy, Stephen M

    2014-12-23

    Locomotion over deformable substrates is a common occurrence in nature. Footprints represent sedimentary distortions that provide anatomical, functional, and behavioral insights into trackmaker biology. The interpretation of such evidence can be challenging, however, particularly for fossil tracks recovered at bedding planes below the originally exposed surface. Even in living animals, the complex dynamics that give rise to footprint morphology are obscured by both foot and sediment opacity, which conceals animal-substrate and substrate-substrate interactions. We used X-ray reconstruction of moving morphology (XROMM) to image and animate the hind limb skeleton of a chicken-like bird traversing a dry, granular material. Foot movement differed significantly from walking on solid ground; the longest toe penetrated to a depth of ∼5 cm, reaching an angle of 30° below horizontal before slipping backward on withdrawal. The 3D kinematic data were integrated into a validated substrate simulation using the discrete element method (DEM) to create a quantitative model of limb-induced substrate deformation. Simulation revealed that despite sediment collapse yielding poor quality tracks at the air-substrate interface, subsurface displacements maintain a high level of organization owing to grain-grain support. Splitting the substrate volume along "virtual bedding planes" exposed prints that more closely resembled the foot and could easily be mistaken for shallow tracks. DEM data elucidate how highly localized deformations associated with foot entry and exit generate specific features in the final tracks, a temporal sequence that we term "track ontogeny." This combination of methodologies fosters a synthesis between the surface/layer-based perspective prevalent in paleontology and the particle/volume-based perspective essential for a mechanistic understanding of sediment redistribution during track formation.

  11. Rn3D: A finite element code for simulating gas flow and radon transport in variably saturated, nonisothermal porous media. User`s manual, Version 1.0

    SciTech Connect

    Holford, D.J.

    1994-01-01

    This document is a user`s manual for the Rn3D finite element code. Rn3D was developed to simulate gas flow and radon transport in variably saturated, nonisothermal porous media. The Rn3D model is applicable to a wide range of problems involving radon transport in soil because it can simulate either steady-state or transient flow and transport in one-, two- or three-dimensions (including radially symmetric two-dimensional problems). The porous materials may be heterogeneous and anisotropic. This manual describes all pertinent mathematics related to the governing, boundary, and constitutive equations of the model, as well as the development of the finite element equations used in the code. Instructions are given for constructing Rn3D input files and executing the code, as well as a description of all output files generated by the code. Five verification problems are given that test various aspects of code operation, complete with example input files, FORTRAN programs for the respective analytical solutions, and plots of model results. An example simulation is presented to illustrate the type of problem Rn3D is designed to solve. Finally, instructions are given on how to convert Rn3D to simulate systems other than radon, air, and water.

  12. 3D Finite Element Modelling for the investigation of the cavity effect in extensometric rock-deformation measurements

    NASA Astrophysics Data System (ADS)

    Kis, M.; Detzky, G.; Koppán, A.

    2012-04-01

    phenomenon in general. Authors calculated the deformations of a simple-geometry 3D cavity, which is caused by variable gravity loads. Dependence of the cavity effect on changing of distinct elastic properties in categorized models has been investigated. Authors introduced qualifying parameter fields calculated using the results of the FE modelling (nodal displacements as a model answer for the gravity load), in order to characterize the effect. Modelling results can be used as an estimation not only for the absolute cavity effect rate of the intended arrangement, furthermore the sensitivity of the given system against a particular geometric property. As an application example finite element modelling were carried out in order to estimate the influence of the complicated cavity system surrounding the "Budapest-Matyashegy" Gravity and Geodynamical Observatory of the Eotvos Lorand Geophysical Institute of Hungary.

  13. 3D numerical modeling of subduction dynamics: plate stagnation and segmentation, and crustal advection in the mantle transition zone

    NASA Astrophysics Data System (ADS)

    Yoshida, M.; Tajima, F.

    2012-04-01

    Water content in the mantle transition zone (MTZ) has been broadly debated in the Earth science community as a key issue for plate dynamics [e.g., Bercovici and Karato, 2003]. In this study, a systematic series of three-dimensional (3D) numerical simulation are performed in an attempt to verify two hypotheses for plate subduction with effects of deep water transport: (1) the small-scale behavior of subducted oceanic plate in the MTZ; and (2) the role of subducted crust in the MTZ. These hypotheses are postulated based on the seismic observations characterized by large-scale flattened high velocity anomalies (i.e., stagnant slabs) in the MTZ and discontinuity depth variations. The proposed model states that under wet conditions the subducted plate main body of peridotite (olivine rich) is abutted by subducted crustal materials (majorite rich) at the base of the MTZ. The computational domain of mantle convection is confined to 3D regional spherical-shell geometry with a thickness of 1000 km and a lateral extent of 10° × 30° in the latitudinal and longitudinal directions. A semi-dynamic model of subduction zone [Morishige et al., 2010] is applied to let the highly viscous, cold oceanic plate subduct. Weak (low-viscosity) fault zones (WFZs), which presumably correspond to the fault boundaries of large subduction earthquakes, are imposed on the top part of subducting plates. The phase transitions of olivine to wadsleyite and ringwoodite to perovskite+magnesiowüstite with Clapeyron slopes under both "dry" and "wet" conditions are considered based on recent high pressure experiments [e.g., Ohtani and Litasov, 2006]. Another recent experiment provides new evidence for lower-viscosity (weaker strength) of garnet-rich zones than the olivine dominant mantle under wet conditions [Katayama and Karato, 2008]. According to this, the effect of viscosity reduction of oceanic crust is considered under wet condition in the MTZ. Results show that there is a substantial difference

  14. Co-culture of 3D tumor spheroids with fibroblasts as a model for epithelial–mesenchymal transition in vitro

    SciTech Connect

    Kim, Sun-Ah; Lee, Eun Kyung; Kuh, Hyo-Jeong

    2015-07-15

    Epithelial–mesenchymal transition (EMT) acts as a facilitator of metastatic dissemination in the invasive margin of malignant tumors where active tumor–stromal crosstalks take place. Co-cultures of cancer cells with cancer-associated fibroblasts (CAFs) are often used as in vitro models of EMT. We established a tumor–fibroblast proximity co-culture using HT-29 tumor spheroids (TSs) with CCD-18co fibroblasts. When co-cultured with TSs, CCD-18co appeared activated, and proliferative activity as well as cell migration increased. Expression of fibronectin increased whereas laminin and type I collagen decreased in TSs co-cultured with fibroblasts compared to TSs alone, closely resembling the margin of in vivo xenograft tissue. Active TGFβ1 in culture media significantly increased in TS co-cultures but not in 2D co-cultures of cancer cells–fibroblasts, indicating that 3D context-associated factors from TSs may be crucial to crosstalks between cancer cells and fibroblasts. We also observed in TSs co-cultured with fibroblasts increased expression of α-SMA, EGFR and CTGF; reduced expression of membranous β-catenin and E-cadherin, together suggesting an EMT-like changes similar to a marginal region of xenograft tissue in vivo. Overall, our in vitro TS–fibroblast proximity co-culture mimics the EMT-state of the invasive margin of in vivo tumors in early metastasis. - Highlights: • An adjacent co-culture of tumor spheroids and fibroblasts is presented as EMT model. • Activation of fibroblasts and increased cell migration were shown in co-culture. • Expression of EMT-related factors in co-culture was similar to that in tumor tissue. • Crosstalk between spheroids and fibroblasts was demonstrated by secretome analysis.

  15. Repumping and spectroscopy of laser-cooled Sr atoms using the (5s5p)3P2-(5s4d)3D2 transition

    NASA Astrophysics Data System (ADS)

    Mickelson, P. G.; Martinez de Escobar, Y. N.; Anzel, P.; De Salvo, B. J.; Nagel, S. B.; Traverso, A. J.; Yan, M.; Killian, T. C.

    2009-12-01

    We describe repumping and spectroscopy of laser-cooled strontium (Sr) atoms using the (5s5p)3P2-(5s4d)3D2 transition. Atom number in a magneto-optical trap is enhanced by driving this transition because Sr atoms that have decayed into the (5s5p)3P2 dark state are repumped back into the (5s2)1S0 ground state. Spectroscopy of 84Sr, 86Sr, 87Sr and 88Sr improves the value of the (5s5p)3P2-(5s4d)3D2 transition frequency and determines the isotope shifts for the transition accurately enough to guide laser-cooling experiments with less abundant isotopes.

  16. The complex 3-D transition from continental crust to backarc magmatism and exhumed mantle in the Central Tyrrhenian basin

    NASA Astrophysics Data System (ADS)

    Prada, M.; Sallares, V.; Ranero, C. R.; Vendrell, M. G.; Grevemeyer, I.; Zitellini, N.; de Franco, R.

    2015-10-01

    Geophysical data from the MEDOC experiment across the Northern Tyrrhenian backarc basin has mapped a failed rift during backarc extension of cratonic Variscan lithosphere. In contrast, data across the Central Tyrrhenian have revealed the presence of magmatic accretion followed by mantle exhumation after continental breakup. Here we analyse the MEDOC transect E-F, which extends from Sardinia to the Campania margin at 40.5°N, to define the distribution of geological domains in the transition from the complex Central Tyrrhenian to the extended continental crust of the Northern Tyrrhenian. The crust and uppermost mantle structure along this ˜400-km-long transect have been investigated based on wide-angle seismic data, gravity modelling and multichannel seismic reflection imaging. The P-wave tomographic model together with a P-wave-velocity-derived density model and the multichannel seismic images reveal seven different domains along this transect, in contrast to the simpler structure to the south and north. The stretched continental crust under Sardinia margin abuts the magmatic crust of Cornaglia Terrace, where accretion likely occurred during backarc extension. Eastwards, around Secchi seamount, a second segment of thinned continental crust (7-8 km) is observed. Two short segments of magmatically modified continental crust are separated by the ˜5-km-wide segment of the Vavilov basin possibly made of exhumed mantle rocks. The eastern segment of the 40.5°N transect E-F is characterized by continental crust extending from mainland Italy towards the Campania margin. Ground truthing and prior geophysical information obtained north and south of transect E-F was integrated in this study to map the spatial distribution of basement domains in the Central Tyrrhenian basin. The northward transition of crustal domains depicts a complex 3-D structure represented by abrupt spatial changes of magmatic and non-magmatic crustal domains. These observations imply rapid variations

  17. A 3-D finite-element computation of eddy currents and losses in laminated iron cores allowing for electric and magnetic anisotropy

    SciTech Connect

    Silva, V.C.; Meunier, G.; Foggia, A.

    1995-05-01

    A 3-D scheme based on the Finite Element Method, which takes electric and magnetic anisotropy into consideration, has been developed for computing eddy-current losses caused by stray magnetic fields in laminated iron cores of large transformers and generators. The model is applied to some laminated iron-core samples and compared with equivalent solid-iron cases.

  18. Application of Plenoptic PIV for 3D Velocity Measurements Over Roughness Elements in a Refractive Index Matched Facility

    NASA Astrophysics Data System (ADS)

    Thurow, Brian; Johnson, Kyle; Kim, Taehoon; Blois, Gianluca; Best, Jim; Christensen, Ken

    2014-11-01

    The application of Plenoptic PIV in a Refractive Index Matched (RIM) facility housed at Illinois is presented. Plenoptic PIV is an emerging 3D diagnostic that exploits the light-field imaging capabilities of a plenoptic camera. Plenoptic cameras utilize a microlens array to measure the position and angle of light rays captured by the camera. 3D/3C velocity fields are determined through application of the MART algorithm for volume reconstruction and a conventional 3D cross-correlation PIV algorithm. The RIM facility is a recirculating tunnel with a 62.5% aqueous solution of sodium iodide used as the working fluid. Its resulting index of 1.49 is equal to that of acrylic. Plenoptic PIV was used to measure the 3D velocity field of a turbulent boundary layer flow over a smooth wall, a single wall-mounted hemisphere and a full array of hemispheres (i.e. a rough wall) with a k/ δ ~ 4.6. Preliminary time averaged and instantaneous 3D velocity fields will be presented. This material is based upon work supported by the National Science Foundation under Grant No. 1235726.

  19. Magnetization of ternary alloys based on Fe0.65Ni0.35 invar with 3d transition metal additions: An ab initio study

    NASA Astrophysics Data System (ADS)

    Onoue, Masatoshi; Trimarchi, Giancarlo; Freeman, Arthur J.; Popescu, Voicu; Matsen, Marc R.

    2015-01-01

    Smart susceptors are being developed for use as tooling surfaces in molding machines that use apply electro-magnetic induction heating to mold and form plastics or metal powders into structural parts, e.g., on aerospace and automotive manufacturing lines. The optimal magnetic materials for the induction heating process should have large magnetization, high magnetic permeability, but also small thermal expansion coefficient. The Fe0.65Ni0.35 invar alloy with its negligible thermal expansion coefficient is thus a natural choice for this application. Here, we use density functional theory as implemented through the Korringa-Kohn-Rostoker method within the coherent-potential approximation, to design new alloys with the large magnetization desired for smart susceptor applications. We consider the Fe0.65-xNi0.35-yMx+y alloys derived from Fe0.65Ni0.35 invar adding a third element M = Sc, Ti, V, Cr, Mn, or Co with concentration (x + y) reaching up to 5 at. %. We find that the total magnetization depends linearly on the concentration of M. Specifically, the early 3d transition metals from Sc to Cr decrease the magnetization with respect to that of the invar alloy whereas Mn and Co increase it.

  20. Trends in Ionization Energy of Transition-Metal Elements

    ERIC Educational Resources Information Center

    Matsumoto, Paul S.

    2005-01-01

    A rationale for the difference in the periodic trends in the ionization energy of the transition-metal elements versus the main-group elements is presented. The difference is that in the transition-metal elements, the electrons enter an inner-shell electron orbital, while in the main-group elements, the electrons enter an outer-shell electron…

  1. Stress Analysis of a Class II MO-Restored Tooth Using a 3D CT-Based Finite Element Model

    PubMed Central

    Chan, Yiu Pong; Tang, Chak Yin; Gao, Bo

    2012-01-01

    A computational method has been developed for stress analysis of a restored tooth so that experimental effort can be minimized. The objectives of this study include (i) developing a method to create a 3D FE assembly model for a restored tooth based on CT images and (ii) conducting stress analysis of the restored tooth using the 3D FE model established. To build up a solid computational model of a tooth, a method has been proposed to construct a 3D model from 2D CT-scanned images. Facilitated with CAD tools, the 3D tooth model has been virtually incorporated with a Class II MO restoration. The tooth model is triphasic, including the enamel, dentin, and pulp phases. To mimic the natural constraint on the movement of the tooth model, its corresponding mandible model has also been generated. The relative high maximum principal stress values were computed at the surface under loading and in the marginal region of the interface between the restoration and the tooth phases. PMID:22844287

  2. Analytical finite element matrix elements and global matrix assembly for hierarchical 3-D vector basis functions within the hybrid finite element boundary integral method

    NASA Astrophysics Data System (ADS)

    Li, L.; Wang, K.; Li, H.; Eibert, T. F.

    2014-11-01

    A hybrid higher-order finite element boundary integral (FE-BI) technique is discussed where the higher-order FE matrix elements are computed by a fully analytical procedure and where the gobal matrix assembly is organized by a self-identifying procedure of the local to global transformation. This assembly procedure applys to both, the FE part as well as the BI part of the algorithm. The geometry is meshed into three-dimensional tetrahedra as finite elements and nearly orthogonal hierarchical basis functions are employed. The boundary conditions are implemented in a strong sense such that the boundary values of the volume basis functions are directly utilized within the BI, either for the tangential electric and magnetic fields or for the asssociated equivalent surface current densities by applying a cross product with the unit surface normals. The self-identified method for the global matrix assembly automatically discerns the global order of the basis functions for generating the matrix elements. Higher order basis functions do need more unknowns for each single FE, however, fewer FEs are needed to achieve the same satisfiable accuracy. This improvement provides a lot more flexibility for meshing and allows the mesh size to raise up to λ/3. The performance of the implemented system is evaluated in terms of computation time, accuracy and memory occupation, where excellent results with respect to precision and computation times of large scale simulations are found.

  3. FEMFLOW3D; a finite-element program for the simulation of three-dimensional aquifers; version 1.0

    USGS Publications Warehouse

    Durbin, Timothy J.; Bond, Linda D.

    1998-01-01

    This document also includes model validation, source code, and example input and output files. Model validation was performed using four test problems. For each test problem, the results of a model simulation with FEMFLOW3D were compared with either an analytic solution or the results of an independent numerical approach. The source code, written in the ANSI x3.9-1978 FORTRAN standard, and the complete input and output of an example problem are listed in the appendixes.

  4. Phase Transitions in Networks of Memristive Elements

    NASA Astrophysics Data System (ADS)

    Sheldon, Forrest; di Ventra, Massimiliano

    The memory features of memristive elements (resistors with memory), analogous to those found in biological synapses, have spurred the development of neuromorphic systems based on them (see, e.g.,). In turn, this requires a fundamental understanding of the collective dynamics of networks of memristive systems. Here, we study an experimentally-inspired model of disordered memristive networks in the limit of a slowly ramped voltage and show through simulations that these networks undergo a first-order phase transition in the conductivity for sufficiently high values of memory, as quantified by the memristive ON/OFF ratio. We provide also a mean-field theory that reproduces many features of the transition and particularly examine the role of boundary conditions and current- vs. voltage-controlled networks. The dynamics of the mean-field theory suggest a distribution of conductance jumps which may be accessible experimentally. We finally discuss the ability of these networks to support massively-parallel computation. Work supported in part by the Center for Memory and Recording Research at UCSD.

  5. 3D printing of soft and wet systems benefit from hard-to-soft transition of transparent shape memory gels (presentation video)

    NASA Astrophysics Data System (ADS)

    Furukawa, Hidemitsu; Gong, Jin; Makino, Masato; Kabir, Md. Hasnat

    2014-04-01

    Recently we successfully developed novel transparent shape memory gels. The SMG memorize their original shapes during the gelation process. In the room temperature, the SMG are elastic and show plasticity (yielding) under deformation. However when heated above about 50˚C, the SMG induce hard-to-soft transition and go back to their original shapes automatically. We focus on new soft and wet systems made of the SMG by 3-D printing technology.

  6. Laser gain on 3p-3d and 3s-3p transitions and X-ray line ratios for the nitrogen isoelectronic sequence

    NASA Technical Reports Server (NTRS)

    Feldman, U.; Seely, J. F.; Bhatia, A. K.

    1989-01-01

    Results are presented on calculations of the 72 levels belonging to the 2s(2)2p(3), 2s2p(4), 2p(5), 2s(2)2p(2)3s, 2s(2)2p(2)3p, and 2s(2)2p(2)3d configurations of the N I isoelectronic sequence for the ions Ar XII, Ti XVI, Fe XX, Zn XXIV, and Kr XXX, for electron densities up to 10 to the 24th/cu cm. It was found that large population inversions and gain occur between levels in the 2s(2)2p(2)3p configuration and levels in the 2s(2)2p(2)3d configuration that cannot decay to the ground configuration by an electric dipole transition. For increasing electron densities, the intensities of the X-ray transitions from the 2s(2)2p(2)3p configuration to the ground configuration decrease relative to the transitions from the 2s(2)2p(2)3s and 2s(2)2p(2)3d configurations to the ground configuration. The density dependence of these X-ray line ratios is presented.

  7. Study of the tsunamigenic rupture process of the 2011 Tohoku earthquake using a 3D Finite Element Model

    NASA Astrophysics Data System (ADS)

    Romano, Fabrizio; Trasatti, Elisa; Lorito, Stefano; Piromallo, Claudia; Piatanesi, Alessio; Cocco, Massimo; Murphy, Shane; Tonini, Roberto; Volpe, Manuela; Brizuela, Beatriz

    2016-04-01

    The study of the 2011 Tohoku earthquake revealed some new aspects in the rupture process of a megathrust event. Indeed, despite its magnitude Mw 9.0, this earthquake was characterized by a spatially limited rupture area and, contrary to the common view that the shallow portion of the subduction interface mainly experiences aseismic slip, the seismic rupture propagated onto the Japan trench with very large slip (> 50 m). Starting from slip distributions obtained by joint inversion of tsunami and geodetic data, we discuss the sensitivity of the tsunami impact predictions to the complexity of the modelling strategy. We use numerical tools ranging from a homogeneous half-space dislocation model (considering only vertical sea-floor displacement and tsunami propagation in the linear shallow-water approximation) to the more complex 3D-FEM model (with heterogeneous elastic parameters derived from 3D seismic tomography), including horizontal displacement and non-hydrostatic dispersive tsunami modeling. This research is funded by the European Union's Seventh Framework Programme (FP7/2007-2013) under grant agreement n° 603839 (Project ASTARTE - Assessment, Strategy and Risk Reduction for Tsunamis in Europe)

  8. Characterizing accuracy of total hemoglobin recovery using contrast-detail analysis in 3D image-guided near infrared spectroscopy with the boundary element method

    PubMed Central

    Ghadyani, Hamid R.; Srinivasan, Subhadra; Pogue, Brian W.; Paulsen, Keith D.

    2010-01-01

    The quantification of total hemoglobin concentration (HbT) obtained from multi-modality image-guided near infrared spectroscopy (IG-NIRS) was characterized using the boundary element method (BEM) for 3D image reconstruction. Multi-modality IG-NIRS systems use a priori information to guide the reconstruction process. While this has been shown to improve resolution, the effect on quantitative accuracy is unclear. Here, through systematic contrast-detail analysis, the fidelity of IG-NIRS in quantifying HbT was examined using 3D simulations. These simulations show that HbT could be recovered for medium sized (20mm in 100mm total diameter) spherical inclusions with an average error of 15%, for the physiologically relevant situation of 2:1 or higher contrast between background and inclusion. Using partial 3D volume meshes to reduce the ill-posed nature of the image reconstruction, inclusions as small as 14mm could be accurately quantified with less than 15% error, for contrasts of 1.5 or higher. This suggests that 3D IG-NIRS provides quantitatively accurate results for sizes seen early in treatment cycle of patients undergoing neoadjuvant chemotherapy when the tumors are larger than 30mm. PMID:20720975

  9. Combined magnetic vector-scalar potential finite element computation of 3D magnetic field and performance of modified Lundell alternators in Space Station applications. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Wang, Ren H.

    1991-01-01

    A method of combined use of magnetic vector potential (MVP) based finite element (FE) formulations and magnetic scalar potential (MSP) based FE formulations for computation of three-dimensional (3D) magnetostatic fields is developed. This combined MVP-MSP 3D-FE method leads to considerable reduction by nearly a factor of 3 in the number of unknowns in comparison to the number of unknowns which must be computed in global MVP based FE solutions. This method allows one to incorporate portions of iron cores sandwiched in between coils (conductors) in current-carrying regions. Thus, it greatly simplifies the geometries of current carrying regions (in comparison with the exclusive MSP based methods) in electric machinery applications. A unique feature of this approach is that the global MSP solution is single valued in nature, that is, no branch cut is needed. This is again a superiority over the exclusive MSP based methods. A Newton-Raphson procedure with a concept of an adaptive relaxation factor was developed and successfully used in solving the 3D-FE problem with magnetic material anisotropy and nonlinearity. Accordingly, this combined MVP-MSP 3D-FE method is most suited for solution of large scale global type magnetic field computations in rotating electric machinery with very complex magnetic circuit geometries, as well as nonlinear and anisotropic material properties.

  10. Can the modeling for simplification of a dental implant surface affect the accuracy of 3D finite element analysis?

    PubMed

    Verri, Fellippo Ramos; Cruz, Ronaldo Silva; de Souza Batista, Victor Eduardo; Almeida, Daniel Augusto de Faria; Verri, Ana Caroline Gonçales; Lemos, Cleidiel Aparecido de Araújo; Santiago Júnior, Joel Ferreira; Pellizzer, Eduardo Piza

    2016-11-01

    The aim of this study was to assess stress/strain of different implant modeling simplifications by 3D-FEA. Three variation of external hexagon implant (Ø3.75 × 10 mm) supporting one molar crown were simulated: A (no threads); B (slightly threads simplification); C (original design). 200 N (axial) and 100 N (oblique) were applied. Cortical bone was evaluated by maximum principal stress and microstrain qualitatively and quantitatively (ANOVA and Tukey post hoc (p < 0.05)). Higher stress levels (p < 0.05) were observed in model A. Models B and C presented similar stress transmission. It was possible to conclude that slightly simplification should be used for studies evaluating stress transferring for bone tissue.

  11. Quantitative 3D elemental analysis inside plant roots by means of synchrotron confocal micro X-ray fluorescence

    NASA Astrophysics Data System (ADS)

    Terzano, R.; Vekemans, B.; Tomasi, N.; Spagnuolo, M.; Schoonjans, T.; Vincze, L.; Pinton, R.; Cesco, S.; Ruggiero, P.

    2009-04-01

    The knowledge of the distribution and concentration of elements within plants is a fundamental step to better understand how these plants uptake specific elements from the medium of growth and how they manage acquisition and compartmentalisation of nutrients as well as toxic metals. For some elements, either nutrients or toxicants, it can be of relevance to know their concentration level within microscopic volumes in plant organs, where they are stored or accumulated. Usually, this type of microscopic analysis requires complex cutting procedures and extensive sample manipulations. In this research, the technique of synchrotron micro X-ray fluorescence in the confocal mode was applied to image the distribution of elements in selected key-planes of tomato roots without the need of any sample preparation, except washing and freeze-drying. Using this method, a first polycapillary lens focussed the X-ray beam with an energy of 12.4 keV down to a 20 µm beam that is penetrating the sample, and a second polycapillary half-lens, that was positioned at the detection side at 90 degrees to the first polycapillary, could then restrict further the view on this irradiated volume to a defined microscopic volume (typically 20x20x20 µm3) from which the induced fluorescent radiation is finally collected by the energy dispersive detector. In this way, it was possible to investigate the concentration levels of some elements such as K, Ca, Mn, Fe, Cu and Zn within the roots of tomato plants. The quantification was performed by means of a dedicated XRF Fundamental Parameter (FP) method in order to calculate the concentrations of trace elements within the analysed plants. Utilizing fundamental atomic parameters, the applied FP method is taking into account the influence of sample self-absorption and especially the specific detection processes by the polycapillary lens. Quantification was assessed and validated by using different standards: NIST SRM 1573a (trace elements in tomato leaves

  12. Free Tools and Strategies for the Generation of 3D Finite Element Meshes: Modeling of the Cardiac Structures

    PubMed Central

    Pavarino, E.; Neves, L. A.; Machado, J. M.; de Godoy, M. F.; Shiyou, Y.; Momente, J. C.; Zafalon, G. F. D.; Pinto, A. R.; Valêncio, C. R.

    2013-01-01

    The Finite Element Method is a well-known technique, being extensively applied in different areas. Studies using the Finite Element Method (FEM) are targeted to improve cardiac ablation procedures. For such simulations, the finite element meshes should consider the size and histological features of the target structures. However, it is possible to verify that some methods or tools used to generate meshes of human body structures are still limited, due to nondetailed models, nontrivial preprocessing, or mainly limitation in the use condition. In this paper, alternatives are demonstrated to solid modeling and automatic generation of highly refined tetrahedral meshes, with quality compatible with other studies focused on mesh generation. The innovations presented here are strategies to integrate Open Source Software (OSS). The chosen techniques and strategies are presented and discussed, considering cardiac structures as a first application context. PMID:23762031

  13. Free Tools and Strategies for the Generation of 3D Finite Element Meshes: Modeling of the Cardiac Structures.

    PubMed

    Pavarino, E; Neves, L A; Machado, J M; de Godoy, M F; Shiyou, Y; Momente, J C; Zafalon, G F D; Pinto, A R; Valêncio, C R

    2013-01-01

    The Finite Element Method is a well-known technique, being extensively applied in different areas. Studies using the Finite Element Method (FEM) are targeted to improve cardiac ablation procedures. For such simulations, the finite element meshes should consider the size and histological features of the target structures. However, it is possible to verify that some methods or tools used to generate meshes of human body structures are still limited, due to nondetailed models, nontrivial preprocessing, or mainly limitation in the use condition. In this paper, alternatives are demonstrated to solid modeling and automatic generation of highly refined tetrahedral meshes, with quality compatible with other studies focused on mesh generation. The innovations presented here are strategies to integrate Open Source Software (OSS). The chosen techniques and strategies are presented and discussed, considering cardiac structures as a first application context. PMID:23762031

  14. Reduced serum content and increased matrix stiffness promote the cardiac myofibroblast transition in 3D collagen matrices.

    PubMed Central

    Galie, Peter A.; Westfall, Margaret V.; Stegemann, Jan P.

    2011-01-01

    Introduction The fibroblast-myofibroblast transition is an important event in the development of cardiac fibrosis and scar formation initiated after myocardial ischemia. The goals of the present study were to better understand the contribution of environmental factors to this transition and determine whether myofibroblasts provide equally important feedback to the surrounding environment. Methods The influence of matrix stiffness and serum concentration on the myofibroblast transition was assessed by measuring message levels of a panel of cardiac fibroblast phenotype markers using quantitative rtPCR. Cell-mediated gel compaction measured the influence of environmental factors on cardiac fibroblast contractility. Immunohistochemistry characterized α-SMA expression and cell morphology, while static and dynamic compression testing evaluated the effect of the cell response on the mechanical properties of the cell-seeded collagen hydrogels. Results Both reduced serum content and increased matrix stiffness contributed to the myofibroblast transition, as indicated by contractile compaction of the gels, increased message levels of col3α1 and α-SMA, and a less stellate morphology. However, the effects of serum and matrix stiffness were not additive. Mechanical testing indicated the cell-seeded gels became less viscoelastic with time, and that reduced serum content also increased the initial elastic properties of the gel. Conclusions The results suggest that reduced serum and increased matrix stiffness promote the myofibroblast phenotype in the myocardium. This transition both enhances and is promoted by matrix stiffness, indicating the presence of positive feedback that may contribute to the pathogenesis of cardiac fibrosis. Summary Lower serum content and increased matrix stiffness accelerated the transition of cardiac fibroblasts seeded in collagen hydrogels to a myofibroblast phenotype, though their effects were not additive. Reduced serum also affected mechanical

  15. Transition Experiments on Blunt Bodies with Isolated Roughness Elements in Hypersonic Free Flight

    NASA Technical Reports Server (NTRS)

    Reda, Daniel C.; Wilder, Michael C.; Prabhu, Dinesh K.

    2010-01-01

    Smooth titanium hemispheres with isolated three-dimensional (3D) surface roughness elements were flown in the NASA Ames hypersonic ballistic range through quiescent CO2 and air environments. Global surface intensity (temperature) distributions were optically measured and thermal wakes behind individual roughness elements were analyzed to define tripping effectiveness. Real-gas Navier-Stokes calculations of model flowfields, including laminar boundary layer development in these flowfields, were conducted predict key dimensionless parameters used to correlate transition on blunt bodies in hypersonic flow. For isolated roughness elements totally immersed within the laminar boundary layer, critical roughness Reynolds numbers for flights in air were found to be higher than those measured for flights in CO2, i.e., it was easier to trip the CO2 boundary layer to turbulence. Tripping effectiveness was found to be dependent on trip location within the subsonic region of the blunt body flowfield, with effective tripping being most difficult to achieve for elements positioned closest to the stagnation point. Direct comparisons of critical roughness Reynolds numbers for 3D isolated versus 3D distributed roughness elements for flights in air showed that distributed roughness patterns were significantly more effective at tripping the blunt body laminar boundary layer to turbulence.

  16. On the transition towards slow manifold in shallow-water and 3D Euler equations in a rotating frame

    NASA Technical Reports Server (NTRS)

    Mahalov, A.

    1994-01-01

    The long-time, asymptotic state of rotating homogeneous shallow-water equations is investigated. Our analysis is based on long-time averaged rotating shallow-water equations describing interactions of large-scale, horizontal, two-dimensional motions with surface inertial-gravity waves field for a shallow, uniformly rotating fluid layer. These equations are obtained in two steps: first by introducing a Poincare/Kelvin linear propagator directly into classical shallow-water equations, then by averaging. The averaged equations describe interaction of wave fields with large-scale motions on time scales long compared to the time scale 1/f(sub o) introduced by rotation (f(sub o)/2-angular velocity of background rotation). The present analysis is similar to the one presented by Waleffe (1991) for 3D Euler equations in a rotating frame. However, since three-wave interactions in rotating shallow-water equations are forbidden, the final equations describing the asymptotic state are simplified considerably. Special emphasis is given to a new conservation law found in the asymptotic state and decoupling of the dynamics of the divergence free part of the velocity field. The possible rising of a decoupled dynamics in the asymptotic state is also investigated for homogeneous turbulence subjected to a background rotation. In our analysis we use long-time expansion, where the velocity field is decomposed into the 'slow manifold' part (the manifold which is unaffected by the linear 'rapid' effects of rotation or the inertial waves) and a formal 3D disturbance. We derive the physical space version of the long-time averaged equations and consider an invariant, basis-free derivation. This formulation can be used to generalize Waleffe's (1991) helical decomposition to viscous inhomogeneous flows (e.g. problems in cylindrical geometry with no-slip boundary conditions on the cylinder surface and homogeneous in the vertical direction).

  17. Comparison of 2D Finite Element Modeling Assumptions with Results From 3D Analysis for Composite Skin-Stiffener Debonding

    NASA Technical Reports Server (NTRS)

    Krueger, Ronald; Paris, Isbelle L.; OBrien, T. Kevin; Minguet, Pierre J.

    2004-01-01

    The influence of two-dimensional finite element modeling assumptions on the debonding prediction for skin-stiffener specimens was investigated. Geometrically nonlinear finite element analyses using two-dimensional plane-stress and plane-strain elements as well as three different generalized plane strain type approaches were performed. The computed skin and flange strains, transverse tensile stresses and energy release rates were compared to results obtained from three-dimensional simulations. The study showed that for strains and energy release rate computations the generalized plane strain assumptions yielded results closest to the full three-dimensional analysis. For computed transverse tensile stresses the plane stress assumption gave the best agreement. Based on this study it is recommended that results from plane stress and plane strain models be used as upper and lower bounds. The results from generalized plane strain models fall between the results obtained from plane stress and plane strain models. Two-dimensional models may also be used to qualitatively evaluate the stress distribution in a ply and the variation of energy release rates and mixed mode ratios with delamination length. For more accurate predictions, however, a three-dimensional analysis is required.

  18. Synergy among transition element, nitrogen, and carbon for oxygen reduction reaction in alkaline medium

    NASA Astrophysics Data System (ADS)

    Li, Zhou Peng; Liu, Zi Xuan; Zhu, Kun Ning; Li, Zhuo; Liu, Bin Hong

    2012-12-01

    A series of M-doped polypyrrole (PPy)-modified BP2000 catalysts (M = Mn, Fe, Co, Ni, and Cu) are synthesized using the hydrothermal method. The synergy among a transition element, nitrogen, and carbon for oxygen reduction reaction (ORR) in alkaline medium is discussed based on the physical characterization and electrochemical analyses of the Co-doped PPy-modified BP2000. PPy is found to adhere carbon black particles together to form a porous 3D network during the PPy modification on BP2000. PPy reconfiguration occurs during the hydrothermal treatment process. The individual interactions between BP and PPy, BP and Co, and Co and PPy exhibit insignificant effects on the enhancement of ORR. The cooperative interaction among Co, N, and C plays a very important role in the enhancement of ORR. The doping effect of transition-metal salt on ORR enhancement depends on the nature of the transition element and the corresponding anion.

  19. Simulation of the enhancement factor from an individual 3D hemisphere-on-post field emitter by using finite elements method.

    PubMed

    Roveri, D S; Sant'Anna, G M; Bertan, H H; Mologni, J F; Alves, M A R; Braga, E S

    2016-01-01

    This paper presents a 3D computational framework for evaluating electrostatic properties of a single field emitter characterized by the hemisphere-on-post geometry. Numerical simulations employed the finite elements method by using Ansys-Maxwell software. Extensive parametric simulations were focused on the threshold distance from which the emitter field enhancement factor (γ) becomes independent from the anode-substrate gap (G). This investigation allowed demonstrating that the ratio between G and the emitter height (h) is a reliable reference for a broad range of emitter dimensions; furthermore, results permitted establishing G/h ≥ 2.2 as the threshold condition for setting the anode without affecting γ.

  20. A 3D finite-element computation of eddy currents and losses in the stator end laminations of large synchronous machines

    SciTech Connect

    Silva, V.C.; Meunier, G.; Foggia, A.

    1996-05-01

    Eddy current losses due to axial fluxes are computed in the stator end laminations of a salient-pole synchronous machine at open-circuit operating condition. The calculation is carried out with the aid of a 3D finite-element package which uses a linear T-{phi} formulation. The domain spans a full pole pitch of the machine. The flux densities computed in the end region at points outside the stator core are compared with experimental measurements. The results and the limitations of the model are discussed.

  1. Biomechanical influence of crown-to-implant ratio on stress distribution over internal hexagon short implant: 3-D finite element analysis with statistical test.

    PubMed

    Ramos Verri, Fellippo; Santiago Junior, Joel Ferreira; de Faria Almeida, Daniel Augusto; de Oliveira, Guilherme Bérgamo Brandão; de Souza Batista, Victor Eduardo; Marques Honório, Heitor; Noritomi, Pedro Yoshito; Pellizzer, Eduardo Piza

    2015-01-01

    The study of short implants is relevant to the biomechanics of dental implants, and research on crown increase has implications for the daily clinic. The aim of this study was to analyze the biomechanical interactions of a singular implant-supported prosthesis of different crown heights under vertical and oblique force, using the 3-D finite element method. Six 3-D models were designed with Invesalius 3.0, Rhinoceros 3D 4.0, and Solidworks 2010 software. Each model was constructed with a mandibular segment of bone block, including an implant supporting a screwed metal-ceramic crown. The crown height was set at 10, 12.5, and 15 mm. The applied force was 200 N (axial) and 100 N (oblique). We performed an ANOVA statistical test and Tukey tests; p<0.05 was considered statistically significant. The increase of crown height did not influence the stress distribution on screw prosthetic (p>0.05) under axial load. However, crown heights of 12.5 and 15 mm caused statistically significant damage to the stress distribution of screws and to the cortical bone (p<0.001) under oblique load. High crown to implant (C/I) ratio harmed microstrain distribution on bone tissue under axial and oblique loads (p<0.001). Crown increase was a possible deleterious factor to the screws and to the different regions of bone tissue.

  2. Method of determining lanthanidies in a transition element host

    DOEpatents

    De Kalb, Edward L.; Fassel, Velmer A.

    1976-02-03

    A phosphor composition contains a lanthanide activator element within a host matrix having a transition element as a major component. The host matrix is composed of certain rare earth phosphates or vanadates such as YPO.sub.4 with a portion of the rare earth replaced with one or more of the transition elements. On X-ray or other electromagnetic excitation, trace lanthanide impurities or additives within the phosphor are spectrometrically determined from their characteristic luminescence.

  3. Calculation of binary phase diagrams between the actinide elements, rare earth elements, and transition metal elements

    SciTech Connect

    Selle, J E

    1992-06-26

    Attempts were made to apply the Kaufman method of calculating binary phase diagrams to the calculation of binary phase diagrams between the rare earths, actinides, and the refractory transition metals. Difficulties were encountered in applying the method to the rare earths and actinides, and modifications were necessary to provide accurate representation of known diagrams. To calculate the interaction parameters for rare earth-rare earth diagrams, it was necessary to use the atomic volumes for each of the phases: liquid, body-centered cubic, hexagonal close-packed, and face-centered cubic. Determination of the atomic volumes of each of these phases for each element is discussed in detail. In some cases, empirical means were necessary. Results are presented on the calculation of rare earth-rare earth, rare earth-actinide, and actinide-actinide diagrams. For rare earth-refractory transition metal diagrams and actinide-refractory transition metal diagrams, empirical means were required to develop values for the enthalpy of vaporization for rare earth elements and values for the constant (C) required when intermediate phases are present. Results of using the values determined for each element are presented.

  4. Back Analysis of the 2014 San Leo Landslide Using Combined Terrestrial Laser Scanning and 3D Distinct Element Modelling

    NASA Astrophysics Data System (ADS)

    Spreafico, Margherita Cecilia; Francioni, Mirko; Cervi, Federico; Stead, Doug; Bitelli, Gabriele; Ghirotti, Monica; Girelli, Valentina Alena; Lucente, Claudio Corrado; Tini, Maria Alessandra; Borgatti, Lisa

    2016-06-01

    Landslides of the lateral spreading type, involving brittle geological units overlying ductile terrains, are a common occurrence in the sandstone and limestone plateaux of the northern Apennines of Italy. The edges of these plateaux are often the location of rapid landslide phenomena, such as rock slides, rock falls and topples. In this paper, we present a back analysis of a recent landslide (February 2014), involving the north-eastern sector of the San Leo rock slab (northern Apennines, Emilia-Romagna Region) which is a representative example of this type of phenomena. The aquifer hosted in the fractured slab, due to its relatively higher secondary permeability in comparison to the lower clayey units leads to the development of perennial and ephemeral springs at the contact between the two units. The related piping erosion phenomena, together with slope processes in the clay-shales have led to the progressive undermining of the slab, eventually predisposing large-scale landslides. Stability analyses were conducted coupling terrestrial laser scanning (TLS) and distinct element methods (DEMs). TLS point clouds were analysed to determine the pre- and post-failure geometry, the extension of the detachment area and the joint network characteristics. The block dimensions in the landslide deposit were mapped and used to infer the spacing of the discontinuities for insertion into the numerical model. Three-dimensional distinct element simulations were conducted, with and without undermining of the rock slab. The analyses allowed an assessment of the role of the undermining, together with the presence of an almost vertical joint set, striking sub-parallel to the cliff orientation, on the development of the slope instability processes. Based on the TLS and on the numerical simulation results, an interpretation of the landslide mechanism is proposed.

  5. A time series generalized functional model based method for vibration-based damage precise localization in structures consisting of 1D, 2D, and 3D elements

    NASA Astrophysics Data System (ADS)

    Sakaris, C. S.; Sakellariou, J. S.; Fassois, S. D.

    2016-06-01

    This study focuses on the problem of vibration-based damage precise localization via data-based, time series type, methods for structures consisting of 1D, 2D, or 3D elements. A Generalized Functional Model Based method is postulated based on an expanded Vector-dependent Functionally Pooled ARX (VFP-ARX) model form, capable of accounting for an arbitrary structural topology. The FP model's operating parameter vector elements are properly constrained to reflect any given topology. Damage localization is based on operating parameter vector estimation within the specified topology, so that the location estimate and its uncertainty bounds are statistically optimal. The method's effectiveness is experimentally demonstrated through damage precise localization on a laboratory spatial truss structure using various damage scenarios and a single pair of random excitation - vibration response signals in a low and limited frequency bandwidth.

  6. Efficacy of adding a supporting implant in stress distribution of long-span fixed partial dentures: a 3D finite element analysis.

    PubMed

    Shurbaji Mozayek, Rami; Allaf, Mirza; B Abuharb, Mohammad

    2016-01-01

    Background. Long span is seen in many clinical situations. Treatmentplanning options of these cases are difficult and may require FPD, RPD or ISP. Each option has its own disadvantages, including mechanical problems, patient comfort and cost. This article will evaluate the stress distribution of a different treatment option, which consists of adding a single sup-porting implant to the FPD by using 3D finite element analysis. Methods. Three models, each consisting of 5 units, were created as follows: 1. Tooth Pontic Pontic Pontic Tooth; 2. Tooth Pontic Implant Pontic Tooth; 3. Tooth Pontic Pontic Implant Tooth. An axial force was applied to the prostheses by using 3D finite element method and stresses were evaluated. Results. The maximum stress was found in the prostheses in all the models; the highest stress values in all the shared components of the models were almost similar. Stress in implants was lower in the second model than the third one. Conclusion. Adding a supporting implant in long-span FPD has no advantages while it has the disadvantages of complicating treatment and the complications that may occur to the implant and surrounding bone. PMID:27429723

  7. Analysis of shear wave propagation derived from MR elastography in 3D thigh skeletal muscle using subject specific finite element model.

    PubMed

    Dao, Tien Tuan; Pouletaut, Philippe; Charleux, Fabrice; Tho, Marie-Christine Ho Ba; Bensamoun, Sabine

    2014-01-01

    The purpose of this study was to develop a subject specific finite element model derived from MRI images to numerically analyze the MRE (magnetic resonance elastography) shear wave propagation within skeletal thigh muscles. A sagittal T2 CUBE MRI sequence was performed on the 20-cm thigh segment of a healthy male subject. Skin, adipose tissue, femoral bone and 11 muscles were manually segmented in order to have 3D smoothed solid and meshed models. These tissues were modeled with different constitutive laws. A transient modal dynamics analysis was applied to simulate the shear wave propagation within the thigh tissues. The effects of MRE experimental parameters (frequency, force) and the muscle material properties (shear modulus: C10) were analyzed through the simulated shear wave displacement within the vastus medialis muscle. The results showed a plausible range of frequencies (from 90Hz to 120 Hz), which could be used for MRE muscle protocol. The wave amplitude increased with the level of the force, revealing the importance of the boundary condition. Moreover, different shear displacement patterns were obtained as a function of the muscle mechanical properties. The present study is the first to analyze the shear wave propagation in skeletal muscles using a 3D subject specific finite element model. This study could be of great value to assist the experimenters in the set-up of MRE protocols. PMID:25570875

  8. A 3D immersed finite element method with non-homogeneous interface flux jump for applications in particle-in-cell simulations of plasma-lunar surface interactions

    NASA Astrophysics Data System (ADS)

    Han, Daoru; Wang, Pu; He, Xiaoming; Lin, Tao; Wang, Joseph

    2016-09-01

    Motivated by the need to handle complex boundary conditions efficiently and accurately in particle-in-cell (PIC) simulations, this paper presents a three-dimensional (3D) linear immersed finite element (IFE) method with non-homogeneous flux jump conditions for solving electrostatic field involving complex boundary conditions using structured meshes independent of the interface. This method treats an object boundary as part of the simulation domain and solves the electric field at the boundary as an interface problem. In order to resolve charging on a dielectric surface, a new 3D linear IFE basis function is designed for each interface element to capture the electric field jump on the interface. Numerical experiments are provided to demonstrate the optimal convergence rates in L2 and H1 norms of the IFE solution. This new IFE method is integrated into a PIC method for simulations involving charging of a complex dielectric surface in a plasma. A numerical study of plasma-surface interactions at the lunar terminator is presented to demonstrate the applicability of the new method.

  9. Efficacy of adding a supporting implant in stress distribution of long-span fixed partial dentures: a 3D finite element analysis

    PubMed Central

    Shurbaji Mozayek, Rami; Allaf, Mirza; B. Abuharb, Mohammad

    2016-01-01

    Background. Long span is seen in many clinical situations. Treatmentplanning options of these cases are difficult and may require FPD, RPD or ISP. Each option has its own disadvantages, including mechanical problems, patient comfort and cost. This article will evaluate the stress distribution of a different treatment option, which consists of adding a single sup-porting implant to the FPD by using 3D finite element analysis. Methods. Three models, each consisting of 5 units, were created as follows: 1. Tooth Pontic Pontic Pontic Tooth; 2. Tooth Pontic Implant Pontic Tooth; 3. Tooth Pontic Pontic Implant Tooth. An axial force was applied to the prostheses by using 3D finite element method and stresses were evaluated. Results. The maximum stress was found in the prostheses in all the models; the highest stress values in all the shared components of the models were almost similar. Stress in implants was lower in the second model than the third one. Conclusion. Adding a supporting implant in long-span FPD has no advantages while it has the disadvantages of complicating treatment and the complications that may occur to the implant and surrounding bone. PMID:27429723

  10. Efficient combination of a 3D Quasi-Newton inversion algorithm and a vector dual-primal finite element tearing and interconnecting method

    NASA Astrophysics Data System (ADS)

    Voznyuk, I.; Litman, A.; Tortel, H.

    2015-08-01

    A Quasi-Newton method for reconstructing the constitutive parameters of three-dimensional (3D) penetrable scatterers from scattered field measurements is presented. This method is adapted for handling large-scale electromagnetic problems while keeping the memory requirement and the time flexibility as low as possible. The forward scattering problem is solved by applying the finite-element tearing and interconnecting full-dual-primal (FETI-FDP2) method which shares the same spirit as the domain decomposition methods for finite element methods. The idea is to split the computational domain into smaller non-overlapping sub-domains in order to simultaneously solve local sub-problems. Various strategies are proposed in order to efficiently couple the inversion algorithm with the FETI-FDP2 method: a separation into permanent and non-permanent subdomains is performed, iterative solvers are favorized for resolving the interface problem and a marching-on-in-anything initial guess selection further accelerates the process. The computational burden is also reduced by applying the adjoint state vector methodology. Finally, the inversion algorithm is confronted to measurements extracted from the 3D Fresnel database.

  11. Development of Femoral Head Interior Supporting Device and 3D Finite Element Analysis of its Application in the Treatment of Femoral Head Avascular Necrosis

    PubMed Central

    Xiao, Dongmin; Ye, Ming; Li, Xinfa; Yang, Lifeng

    2015-01-01

    Background The aim of this study was to develop and perform the 3D finite element analysis of a femoral head interior supporting device (FHISD). Material/Methods The 3D finite element model was developed to analyze the surface load of femoral head and analyze the stress and strain of the femoral neck, using the normal femoral neck, decompressed bone graft, and FHISD-implanted bone graft models. Results The stress in the normal model concentrated around the femoral calcar, with displacement of 0.3556±0.1294 mm. In the decompressed bone graft model, the stress concentrated on the femur calcar and top and lateral sides of femoral head, with the displacement larger than the normal (0.4163±0.1310 mm). In the FHISD-implanted bone graft model, the stress concentrated on the segment below the lesser trochanter superior to the femur, with smaller displacement than the normal (0.1856±0.0118 mm). Conclusions FHISD could effectively maintain the biomechanical properties of the femoral neck. PMID:26010078

  12. Enhancement of the excitation efficiency of a torsional wave PPM EMAT array for pipe inspection by optimizing the element number of the array based on 3-D FEM.

    PubMed

    Wang, Yugang; Wu, Xinjun; Sun, Pengfei; Li, Jian

    2015-02-03

    Electromagnetic acoustic transducers (EMATs) can generate non-dispersive T(0,1) mode guided waves in a metallic pipe for nondestructive testing (NDT) by using a periodic permanent magnet (PPM) EMAT circular array. In order to enhance the excitation efficiency of the sensor, the effects of varying the number of elements of the array on the excitation efficiency is studied in this paper. The transduction process of the PPM EMAT array is studied based on 3-D finite element method (FEM). The passing signal amplitude of the torsional wave is obtained to represent the excitation efficiency of the sensor. Models with different numbers of elements are established and the results are compared to obtain an optimal element number. The simulation result is verified by experiments. It is shown that after optimization, the amplitudes of both the passing signal and defect signal with the optimal element number are increased by 29%, which verifies the feasibility of this optimal method. The essence of the optimization is to find the best match between the static magnetic field and the eddy current field in a limited circumferential space to obtain the maximum circumferential Lorentz force.

  13. Enhancement of the Excitation Efficiency of a Torsional Wave PPM EMAT Array for Pipe Inspection by Optimizing the Element Number of the Array Based on 3-D FEM

    PubMed Central

    Wang, Yugang; Wu, Xinjun; Sun, Pengfei; Li, Jian

    2015-01-01

    Electromagnetic acoustic transducers (EMATs) can generate non-dispersive T(0,1) mode guided waves in a metallic pipe for nondestructive testing (NDT) by using a periodic permanent magnet (PPM) EMAT circular array. In order to enhance the excitation efficiency of the sensor, the effects of varying the number of elements of the array on the excitation efficiency is studied in this paper. The transduction process of the PPM EMAT array is studied based on 3-D finite element method (FEM). The passing signal amplitude of the torsional wave is obtained to represent the excitation efficiency of the sensor. Models with different numbers of elements are established and the results are compared to obtain an optimal element number. The simulation result is verified by experiments. It is shown that after optimization, the amplitudes of both the passing signal and defect signal with the optimal element number are increased by 29%, which verifies the feasibility of this optimal method. The essence of the optimization is to find the best match between the static magnetic field and the eddy current field in a limited circumferential space to obtain the maximum circumferential Lorentz force. PMID:25654722

  14. Finite element solution of 3-D turbulent Navier-Stokes equations for propeller-driven slender bodies

    NASA Astrophysics Data System (ADS)

    Thomas, Russell Hicks

    1987-12-01

    Three-dimensional turbulent flow over the aft end of a slender propeller driven body with the wake from a slender, planar appendage was calculated for 4 configurations. The finite element method in the form of the weak Galerkin formulation with the penalty method was used to solve the Reynolds averaged Navier-Stokes equations. The actual code was FIDAP, modified with a propeller body force and turbulence model, used for the solution. The turbulence model included an Inner Layer Integrated TKE model, and Outer Layer mixing length model, and a Planar Wake model. No separate boundary layer method was used for the body, rather modifications to the Integrated TKE model were made to account for the primary effects of the surface boundary layer on the flow. The flow was calculated at two levels of thrust and corresponding swirl, selfpropelled and 100 percent overthrust, as well as with selfpropelled thrust but no torque simulating an ideal rotor stator combination. Also, the selfpropelled case was calculated with a simplified turbulence model using only the Inner Layer and Planar Wake model. The results compared favorably with experiments.

  15. Cranial performance in the Komodo dragon (Varanus komodoensis) as revealed by high-resolution 3-D finite element analysis.

    PubMed

    Moreno, Karen; Wroe, Stephen; Clausen, Philip; McHenry, Colin; D'Amore, Domenic C; Rayfield, Emily J; Cunningham, Eleanor

    2008-06-01

    The Komodo dragon (Varanus komodoensis) displays a unique hold and pull-feeding technique. Its delicate 'space-frame' skull morphology differs greatly from that apparent in most living large prey specialists and is suggestive of a high degree of optimization, wherein use of materials is minimized. Here, using high-resolution finite element modelling based on dissection and in vivo bite and pull data, we present results detailing the mechanical performance of the giant lizard's skull. Unlike most modern predators, V. komodoensis applies minimal input from the jaw muscles when butchering prey. Instead it uses series of actions controlled by postcranial muscles. A particularly interesting feature of the performance of the skull is that it reveals considerably lower overall stress when these additional extrinsic forces are added to those of the jaw adductors. This remarkable reduction in stress in response to additional force is facilitated by both internal and external bone anatomy. Functional correlations obtained from these analyses also provide a solid basis for the interpretation of feeding ecology in extinct species, including dinosaurs and sabre-tooth cats, with which V. komodoensis shares various cranial and dental characteristics.

  16. Laboratory and 3-D distinct element analysis of the failure mechanism of a slope under external surcharge

    NASA Astrophysics Data System (ADS)

    Li, N.; Cheng, Y. M.

    2015-01-01

    Landslide is a major disaster resulting in considerable loss of human lives and property damages in hilly terrain in Hong Kong, China and many other countries. The factor of safety and the critical slip surface for slope stabilization are the main considerations for slope stability analysis in the past, while the detailed post-failure conditions of the slopes have not been considered in sufficient detail. There is however increasing interest in the consequences after the initiation of failure that includes the development and propagation of the failure surfaces, the amount of failed mass and runoff and the affected region. To assess the development of slope failure in more detail and to consider the potential danger of slopes after failure has initiated, the slope stability problem under external surcharge is analyzed by the distinct element method (DEM) and a laboratory model test in the present research. A more refined study about the development of failure, microcosmic failure mechanisms and the post-failure mechanisms of slopes will be carried out. The numerical modeling method and the various findings from the present work can provide an alternate method of analysis of slope failure, which can give additional information not available from the classical methods of analysis.

  17. Cranial performance in the Komodo dragon (Varanus komodoensis) as revealed by high-resolution 3-D finite element analysis

    PubMed Central

    Moreno, Karen; Wroe, Stephen; Clausen, Philip; McHenry, Colin; D’Amore, Domenic C; Rayfield, Emily J; Cunningham, Eleanor

    2008-01-01

    The Komodo dragon (Varanus komodoensis) displays a unique hold and pull-feeding technique. Its delicate ‘space-frame’ skull morphology differs greatly from that apparent in most living large prey specialists and is suggestive of a high degree of optimization, wherein use of materials is minimized. Here, using high-resolution finite element modelling based on dissection and in vivo bite and pull data, we present results detailing the mechanical performance of the giant lizard's skull. Unlike most modern predators, V. komodoensis applies minimal input from the jaw muscles when butchering prey. Instead it uses series of actions controlled by postcranial muscles. A particularly interesting feature of the performance of the skull is that it reveals considerably lower overall stress when these additional extrinsic forces are added to those of the jaw adductors. This remarkable reduction in stress in response to additional force is facilitated by both internal and external bone anatomy. Functional correlations obtained from these analyses also provide a solid basis for the interpretation of feeding ecology in extinct species, including dinosaurs and sabre-tooth cats, with which V. komodoensis shares various cranial and dental characteristics. PMID:18510503

  18. Stress analysis of a complete maxillary denture under various drop impact conditions: a 3D finite element study.

    PubMed

    Sunbuloglu, Emin

    2015-01-01

    Complete maxillary dentures are one of the most economic and easy ways of treatment for edentulous patients and are still widely used. However, their survival rate is slightly above three years. It is presumed that the failure reasons are not only due to normal fatigue but also emerge from damage based on unavoidable improper usage. Failure types other than long-term fatigue, such as over-deforming, also influence the effective life span of dentures. A hypothesis is presumed, stating that the premature/unexpected failures may be initiated by impact on dentures, which can be related to dropping them on the ground or other effects such as biting crispy food. Thus, the behavior of a complete maxillary denture under impact loading due to drop on a rigid surface was investigated using the finite element method utilizing explicit time integration and a rate-sensitive elastoplastic material model of polymethylmethacrylate (PMMA). Local permanent deformations have been observed along with an emphasis on frenulum region of the denture, regardless of the point of impact. Contact stresses at the tooth-denture base were also investigated. The spread of energy within the structure via wave propagation is seen to play a critical role in this fact. Stress-wave propagation is also seen to be an important factor that decreases the denture's fatigue life.

  19. Cranial performance in the Komodo dragon (Varanus komodoensis) as revealed by high-resolution 3-D finite element analysis.

    PubMed

    Moreno, Karen; Wroe, Stephen; Clausen, Philip; McHenry, Colin; D'Amore, Domenic C; Rayfield, Emily J; Cunningham, Eleanor

    2008-06-01

    The Komodo dragon (Varanus komodoensis) displays a unique hold and pull-feeding technique. Its delicate 'space-frame' skull morphology differs greatly from that apparent in most living large prey specialists and is suggestive of a high degree of optimization, wherein use of materials is minimized. Here, using high-resolution finite element modelling based on dissection and in vivo bite and pull data, we present results detailing the mechanical performance of the giant lizard's skull. Unlike most modern predators, V. komodoensis applies minimal input from the jaw muscles when butchering prey. Instead it uses series of actions controlled by postcranial muscles. A particularly interesting feature of the performance of the skull is that it reveals considerably lower overall stress when these additional extrinsic forces are added to those of the jaw adductors. This remarkable reduction in stress in response to additional force is facilitated by both internal and external bone anatomy. Functional correlations obtained from these analyses also provide a solid basis for the interpretation of feeding ecology in extinct species, including dinosaurs and sabre-tooth cats, with which V. komodoensis shares various cranial and dental characteristics. PMID:18510503

  20. 3D Global PIC simulation of Alfvenic transition layers at the cusp outer boundary during IMF rotations from north to south

    NASA Astrophysics Data System (ADS)

    Cai, D. S.; Lembege, B.; Esmaeili, A.; Nishikawa, K.

    2013-12-01

    Statistical experimental observations of the cusp boundaries from CLUSTER mission made by Lavraud et al. (2005) have clearly evidenced the presence of a transition layer inside the magnetosheath near the outer boundary of the cusp. This layer characterized by Log(MA)~ 1 allows a transition from super-Alfvenic to sub-Alfvenic bulk flow from the exterior to the interior side of the outer cusp and has been mainly observed experimentally under northward interplanetary magnetic field (IMF). The role of this layer is important in order to understand the flow variations (and later the entry and precipitation of particles) when penetrating the outer boundary of the cusp. In order to analyze this layer, a large 3D PIC simulation of the global solar wind-terrestrial magnetosphere interaction have been performed, and the attention has been focused on the cusp region and its nearby surrounding during IMF rotation from north to south. Present results retrieve quite well the presence of this layer within the meridian plane for exactly northward IMF, but its location differs in the sense that it is located slightly below the X reconnection region associated to the nearby magnetopause (above the outer boundary of the cusp). In order to clarify this question, an extensive study has been performed as follows: (i) a 3D mapping of this transition layer in order to analyze more precisely the thickness, the location and the spatial extension of this layer on the magnetosphere flanks for a fixed Northward IMF configuration; (ii) a parametric study in order to analyze the impact of the IMF rotation from north to south on the persistence and the main features of this transition layer. The locations of this transition layer slightly radially expand and shrink during the IMF rotation and the thickness of the layer increases during the rotation. We show how these transition layers render the flow from super to sub Alfvenic and allow the particles enter into the magnetic cusp region. Alfven

  1. Dynamic pulse buckling of cylindrical shells under axial impact: A comparison of 2D and 3D finite element calculations with experimental data

    SciTech Connect

    Hoffman, E.L.; Ammerman, D.J.

    1995-04-01

    A series of tests investigating dynamic pulse buckling of a cylindrical shell under axial impact is compared to several 2D and 3D finite element simulations of the event. The purpose of the work is to investigate the performance of various analysis codes and element types on a problem which is applicable to radioactive material transport packages, and ultimately to develop a benchmark problem to qualify finite element analysis codes for the transport package design industry. Four axial impact tests were performed on 4 in-diameter, 8 in-long, 304 L stainless steel cylinders with a 3/16 in wall thickness. The cylinders were struck by a 597 lb mass with an impact velocity ranging from 42.2 to 45.1 ft/sec. During the impact event, a buckle formed at each end of the cylinder, and one of the two buckles became unstable and collapsed. The instability occurred at the top of the cylinder in three tests and at the bottom in one test. Numerical simulations of the test were performed using the following codes and element types: PRONTO2D with axisymmetric four-node quadrilaterals; PRONTO3D with both four-node shells and eight-node hexahedrons; and ABAQUS/Explicit with axisymmetric two-node shells and four-node quadrilaterals, and 3D four-node shells and eight-node hexahedrons. All of the calculations are compared to the tests with respect to deformed shape and impact load history. As in the tests, the location of the instability is not consistent in all of the calculations. However, the calculations show good agreement with impact load measurements with the exception of an initial load spike which is proven to be the dynamic response of the load cell to the impact. Finally, the PRONIT02D calculation is compared to the tests with respect to strain and acceleration histories. Accelerometer data exhibited good qualitative agreement with the calculations. The strain comparisons show that measurements are very sensitive to gage placement.

  2. Strain-rate sensitivity of foam materials: A numerical study using 3D image-based finite element model

    NASA Astrophysics Data System (ADS)

    Sun, Yongle; Li, Q. M.; Withers, P. J.

    2015-09-01

    Realistic simulations are increasingly demanded to clarify the dynamic behaviour of foam materials, because, on one hand, the significant variability (e.g. 20% scatter band) of foam properties and the lack of reliable dynamic test methods for foams bring particular difficulty to accurately evaluate the strain-rate sensitivity in experiments; while on the other hand numerical models based on idealised cell structures (e.g. Kelvin and Voronoi) may not be sufficiently representative to capture the actual structural effect. To overcome these limitations, the strain-rate sensitivity of the compressive and tensile properties of closed-cell aluminium Alporas foam is investigated in this study by means of meso-scale realistic finite element (FE) simulations. The FE modelling method based on X-ray computed tomography (CT) image is introduced first, as well as its applications to foam materials. Then the compression and tension of Alporas foam at a wide variety of applied nominal strain-rates are simulated using FE model constructed from the actual cell geometry obtained from the CT image. The stain-rate sensitivity of compressive strength (collapse stress) and tensile strength (0.2% offset yield point) are evaluated when considering different cell-wall material properties. The numerical results show that the rate dependence of cell-wall material is the main cause of the strain-rate hardening of the compressive and tensile strengths at low and intermediate strain-rates. When the strain-rate is sufficiently high, shock compression is initiated, which significantly enhances the stress at the loading end and has complicated effect on the stress at the supporting end. The plastic tensile wave effect is evident at high strain-rates, but shock tension cannot develop in Alporas foam due to the softening associated with single fracture process zone occurring in tensile response. In all cases the micro inertia of individual cell walls subjected to localised deformation is found to

  3. Formation of pyramid elements for hexahedra to tetrahedra transitions

    SciTech Connect

    OWEN,STEVEN J.; SAIGAL,SUNIL

    2000-02-24

    New algorithms are proposed for the modification of a mixed hexahedra-tetrahedra element mesh to maintain compatibility by the insertion of pyramid elements. Several methods for generation of the pyramids are presented involving local tetrahedral transformations and/or node insertion near the hex/tet interface. Local smoothing and topological operations improve the quality of the transition region. Results show superior performance of the resulting elements in a commercial finite element code over non-conforming interface conditions.

  4. Synthesis, characterization and antimicrobial activity of 3d transition metal complexes of a biambidentate ligand containing quinoxaline moiety

    NASA Astrophysics Data System (ADS)

    Anantha Lakshmi, P. V.; Reddy, P. Saritha; Raju, V. Jayatyaga

    2009-09-01

    A new series of oxovanadium(IV), chromium(III), manganese(II), iron(III), cobalt(II), nickel(II), and copper(II) complexes of the 3-hydrazino quinoxaline-2-one (HQO) were prepared and characterized. The ligand exhibits biambidenticity. It behaves as a bidentate ON donor in oxovanadium(IV), iron(III) and copper(II) complexes and as a bis bidentate ONNN donor in chromium(III), manganese(II), cobalt(II) and nickel(II) complexes. The nature of bonding and the stereochemistry of the complexes have been deduced from elemental analyses, thermal, infrared, 1H NMR, electronic spectra, magnetic susceptibility and conductivity measurements. An octahedral geometry was suggested for all the complexes. All the complexes show subnormal magnetic moments. The ligand, HQO, and its complexes were tested against one strain Gram +ve bacteria ( Staphylococcus aureus), Gram -ve bacteria ( Escherichia coli). The prepared metal complexes exhibited higher antimicrobial activities than the parent ligand.

  5. Monitoring the formation of carbide crystal phases during the thermal decomposition of 3d transition metal dicarboxylate complexes

    SciTech Connect

    Huba, ZJ; Carpenter, EE

    2014-06-06

    Single molecule precursors can help to simplify the synthesis of complex alloys by minimizing the amount of necessary starting reagents. However, single molecule precursors are time consuming to prepare with very few being commercially available. In this study, a simple precipitation method is used to prepare Fe, Co, and Ni fumarate and succinate complexes. These complexes were then thermally decomposed in an inert atmosphere to test their efficiency as single molecule precursors for the formation of metal carbide phases. Elevated temperature X-ray diffraction was used to identify the crystal phases produced upon decomposition of the metal dicarboxylate complexes. Thermogravimetric analysis coupled with an infrared detector was used to identify the developed gaseous decomposition products. All complexes tested showed a reduction from the starting M2+ oxidation state to the M oxidation state, upon decomposition. Also, each complex tested showed CO2 and H2O as gaseous decomposition products. Nickel succinate, iron succinate, and iron fumarate complexes were found to form carbide phases upon decomposition. This proves that transition metal dicarboxylate salts can be employed as efficient single molecule precursors for the formation of metal carbide crystal phases.

  6. Electron energy-loss near-edge structures of 3d transition metal oxides recorded at high-energy resolution.

    PubMed

    Mitterbauer, C; Kothleitner, G; Grogger, W; Zandbergen, H; Freitag, B; Tiemeijer, P; Hofer, F

    2003-09-01

    Near-edge fine structures of the metal L(2,3) and O K-edges in transition metal-oxides have been studied with a transmission electron microscope equipped with a monochromator and a high-resolution imaging filter. This system enables the recording of EELS spectra with an energy resolution of 0.1eV thus providing new near-edge fine structure details which could not be observed previously by EELS in conventional TEM instruments. EELS-spectra from well-defined oxides like titanium oxide (TiO(2)), vanadium oxide (V(2)O(5)), chromium oxide (Cr(2)O(3)), iron oxide (Fe(2)O(3)), cobalt oxide (CoO) and nickel oxide (NiO) have been measured with the new system. These spectra are compared with EELS data obtained from a conventional microscope and the main spectral features are interpreted. Additionally, the use of monochromised TEMs is discussed in view of the natural line widths of K and L(2,3) edges. PMID:12871809

  7. 3d electron transitions in Co- and Ni-doped MgSO3·6H2O

    NASA Astrophysics Data System (ADS)

    Petkova, P.; Bunzarov, Zh; Iliev, I.; Dimov, T.; Tzoukrovsky, Y.

    2012-05-01

    Absorption spectra of magnesium sulfite hexahydrate (MgSO3·6H2O), doped with Co and Ni, have been studied in the spectral region 1.46-3.1 eV. Investigations have been carried out with linear polarized light E||c, E⊥c (c is the optical axis of MgSO3·6H2O) that propagates in the (1210) direction. The Co structure manifests in the spectral region 2.06-3.1 eV and the Ni structures manifest in the spectral region 1.46-2.26 eV. The peculiarities of the Jahn-Teller effect and spin-orbit interaction with respect to the impurity ions in the crystal lattice of MgSO3·6H2O are analyzed and discussed. The electron transitions in Co2+ and Ni2+ ions are determined for E||c, E⊥c. The crystal field parameter Dq and Racah parameters B and C are also calculated.

  8. A 3-D finite-element model for computation of temperature profiles and regions of thermal damage during focused ultrasound surgery exposures.

    PubMed

    Meaney, P M; Clarke, R L; ter Haar, G R; Rivens, I H

    1998-11-01

    Although there have been numerous models implemented for modeling thermal diffusion effects during focused ultrasound surgery (FUS), most have limited themselves to representing simple situations for which analytical solutions and the use of cylindrical geometries sufficed. For modeling single lesion formation and the heating patterns from a single exposure, good results were achieved in comparison with experimental results for predicting lesion size, shape and location. However, these types of approaches are insufficient when considering the heating of multiple sites with FUS exposures when the time interval between exposures is short. In such cases, the heat dissipation patterns from initial exposures in the lesion array formation can play a significant role in the heating patterns for later exposures. Understanding the effects of adjacent lesion formation, such as this, requires a three-dimensional (3-D) representation of the bioheat equation. Thus, we have developed a 3-D finite-element representation for modeling the thermal diffusion effects during FUS exposures in clinically relevant tissue volumes. The strength of this approach over past methods is its ability to represent arbitrarily shaped 3-D situations. Initial simulations have allowed calculation of the temperature distribution as a function of time for adjacent FUS exposures in excised bovine liver, with the individually computed point temperatures comparing favorably with published measurements. In addition to modeling these temperature distributions, the model was implemented in conjunction with an algorithm for calculating the thermal dose as a way of predicting lesion shape. Although used extensively in conventional hyperthermia applications, this thermal dose criterion has only been applied in a limited number of simulations in FUS for comparison with experimental measurements. In this study, simulations were run for focal depths 2 and 3 cm below the surface of pig's liver, using multiple

  9. 3D-finite element analyses of cusp movements in a human upper premolar, restored with adhesive resin-based composites.

    PubMed

    Ausiello, P; Apicella, A; Davidson, C L; Rengo, S

    2001-10-01

    The combination of diverse materials and complex geometry makes stress distribution analysis in teeth very complicated. Simulation in a computerized model might enable a study of the simultaneous interaction of the many variables. A 3D solid model of a human maxillary premolar was prepared and exported into a 3D-finite element model (FEM). Additionally, a generic class II MOD cavity preparation and restoration was simulated in the FEM model by a proper choice of the mesh volumes. A validation procedure of the FEM model was executed based on a comparison of theoretical calculations and experimental data. Different rigidities were assigned to the adhesive system and restorative materials. Two different stress conditions were simulated: (a) stresses arising from the polymerization shrinkage and (b) stresses resulting from shrinkage stress in combination with vertical occlusal loading. Three different cases were analyzed: a sound tooth, a tooth with a class II MOD cavity, adhesively restored with a high (25 GPa) and one with a low (12.5GPa) elastic modulus composite. The cusp movements induced by polymerization stress and (over)-functional occlusal loading were evaluated. While cusp displacement was higher for the more rigid composites due to the pre-stressing from polymerization shrinkage, cusp movements turned out to be lower for the more flexible composites in case the restored tooth which was stressed by the occlusal loading. This preliminary study by 3D FEA on adhesively restored teeth with a class II MOD cavity indicated that Young's modulus values of the restorative materials play an essential role in the success of the restoration. Premature failure due to stresses arising from polymerization shrinkage and occlusal loading can be prevented by proper selection and combination of materials. PMID:11522306

  10. Phenotypic transition maps of 3D breast acini obtained by imaging-guided agent-based modeling

    SciTech Connect

    Tang, Jonathan; Enderling, Heiko; Becker-Weimann, Sabine; Pham, Christopher; Polyzos, Aris; Chen, Chen-Yi; Costes, Sylvain V

    2011-02-18

    We introduce an agent-based model of epithelial cell morphogenesis to explore the complex interplay between apoptosis, proliferation, and polarization. By varying the activity levels of these mechanisms we derived phenotypic transition maps of normal and aberrant morphogenesis. These maps identify homeostatic ranges and morphologic stability conditions. The agent-based model was parameterized and validated using novel high-content image analysis of mammary acini morphogenesis in vitro with focus on time-dependent cell densities, proliferation and death rates, as well as acini morphologies. Model simulations reveal apoptosis being necessary and sufficient for initiating lumen formation, but cell polarization being the pivotal mechanism for maintaining physiological epithelium morphology and acini sphericity. Furthermore, simulations highlight that acinus growth arrest in normal acini can be achieved by controlling the fraction of proliferating cells. Interestingly, our simulations reveal a synergism between polarization and apoptosis in enhancing growth arrest. After validating the model with experimental data from a normal human breast line (MCF10A), the system was challenged to predict the growth of MCF10A where AKT-1 was overexpressed, leading to reduced apoptosis. As previously reported, this led to non growth-arrested acini, with very large sizes and partially filled lumen. However, surprisingly, image analysis revealed a much lower nuclear density than observed for normal acini. The growth kinetics indicates that these acini grew faster than the cells comprising it. The in silico model could not replicate this behavior, contradicting the classic paradigm that ductal carcinoma in situ is only the result of high proliferation and low apoptosis. Our simulations suggest that overexpression of AKT-1 must also perturb cell-cell and cell-ECM communication, reminding us that extracellular context can dictate cellular behavior.

  11. Investigation and optimization of a finite element simulation of transducer array systems for 3D ultrasound computer tomography with respect to electrical impedance characteristics

    NASA Astrophysics Data System (ADS)

    Kohout, B.; Pirinen, J.; Ruiter, N. V.

    2012-03-01

    The established standard screening method to detect breast cancer is X-ray mammography. However X-ray mammography often has low contrast for tumors located within glandular tissue. A new approach is 3D Ultrasound Computer Tomography (USCT), which is expected to detect small tumors at an early stage. This paper describes the development, improvement and the results of Finite Element Method (FEM) simulations of the Transducer Array System (TAS) used in our 3D USCT. The focus of this work is on researching the influence of meshing and material parameters on the electrical impedance curves. Thereafter, these findings are used to optimize the simulation model. The quality of the simulation was evaluated by comparing simulated impedance characteristics with measured data of the real TAS. The resulting FEM simulation model is a powerful tool to analyze and optimize transducer array systems applied for USCT. With this simulation model, the behavior of TAS for different geometry modifications was researched. It provides a means to understand the acoustical performances inside of any ultrasound transducer represented by its electrical impedance characteristic.

  12. Spectroscopy of jet-cooled AlMn and trends in the electronic structure of the 3d transition metal aluminides

    NASA Astrophysics Data System (ADS)

    Behm, Jane M.; Morse, Michael D.

    1994-10-01

    Jet-cooled diatomic AlMn has been spectroscopically investigated and is shown to possess a 5Πi ground state deriving from the Al (3s23p1,2P0)+Mn (3d54s2,6S) separated atom limit. This implies that the aluminum atom favors a 3pπ approach to the manganese atom, a result that is in agreement with previous studies on the related AlCa and AlZn molecules. The ground state bond length has been measured as 2.6384±0.0010 Å, a value which includes corrections due to spin-uncoupling effects in the X 5Πi state. It is suggested that the 5Πi state emerges as the ground state due to a particularly favorable configuration interaction with a low-lying 5Πi state that derives from the interaction of Al (3s23p1,2P0)+Mn [3d6(5D)4s1,6D]. Combination of the atoms in this excited state leads to a strong σ2 covalent bond via a 3pσAl-4sσMn interaction, which causes this excited electronic state to drop in energy so that it is expected to lie within a few thousand cm-1 of the ground electronic state. Following a discussion of the spectroscopic results on AlMn, an overall summary of the spectroscopic results on the 3d series of transition metal aluminides is presented, along with predictions of the ground electronic states of the as yet unobserved AlSc, AlTi, and AlFe molecules.

  13. Exact geometry solid-shell element based on a sampling surfaces technique for 3D stress analysis of doubly-curved composite shells

    NASA Astrophysics Data System (ADS)

    Kulikov, G. M.; Mamontov, A. A.; Plotnikova, S. V.; Mamontov, S. A.

    2015-11-01

    A hybrid-mixed ANS four-node shell element by using the sampling surfaces (SaS) technique is developed. The SaS formulation is based on choosing inside the nth layer In not equally spaced SaS parallel to the middle surface of the shell in order to introduce the displacements of these surfaces as basic shell variables. Such choice of unknowns with the consequent use of Lagrange polynomials of degree In - 1 in the thickness direction for each layer permits the presentation of the layered shell formulation in a very compact form. The SaS are located inside each layer at Chebyshev polynomial nodes that allows one to minimize uniformly the error due to the Lagrange interpolation. To implement the efficient analytical integration throughout the element, the enhanced ANS method is employed. The proposed hybrid-mixed four-node shell element is based on the Hu-Washizu variational equation and exhibits a superior performance in the case of coarse meshes. It could be useful for the 3D stress analysis of thick and thin doubly-curved shells since the SaS formulation gives the possibility to obtain numerical solutions with a prescribed accuracy, which asymptotically approach the exact solutions of elasticity as the number of SaS tends to infinity.

  14. High-resolution high-sensitivity elemental imaging by secondary ion mass spectrometry: from traditional 2D and 3D imaging to correlative microscopy

    NASA Astrophysics Data System (ADS)

    Wirtz, T.; Philipp, P.; Audinot, J.-N.; Dowsett, D.; Eswara, S.

    2015-10-01

    Secondary ion mass spectrometry (SIMS) constitutes an extremely sensitive technique for imaging surfaces in 2D and 3D. Apart from its excellent sensitivity and high lateral resolution (50 nm on state-of-the-art SIMS instruments), advantages of SIMS include high dynamic range and the ability to differentiate between isotopes. This paper first reviews the underlying principles of SIMS as well as the performance and applications of 2D and 3D SIMS elemental imaging. The prospects for further improving the capabilities of SIMS imaging are discussed. The lateral resolution in SIMS imaging when using the microprobe mode is limited by (i) the ion probe size, which is dependent on the brightness of the primary ion source, the quality of the optics of the primary ion column and the electric fields in the near sample region used to extract secondary ions; (ii) the sensitivity of the analysis as a reasonable secondary ion signal, which must be detected from very tiny voxel sizes and thus from a very limited number of sputtered atoms; and (iii) the physical dimensions of the collision cascade determining the origin of the sputtered ions with respect to the impact site of the incident primary ion probe. One interesting prospect is the use of SIMS-based correlative microscopy. In this approach SIMS is combined with various high-resolution microscopy techniques, so that elemental/chemical information at the highest sensitivity can be obtained with SIMS, while excellent spatial resolution is provided by overlaying the SIMS images with high-resolution images obtained by these microscopy techniques. Examples of this approach are given by presenting in situ combinations of SIMS with transmission electron microscopy (TEM), helium ion microscopy (HIM) and scanning probe microscopy (SPM).

  15. Fore-arc deformation at the transition between collision and subduction: results from first 3D thermo-mechanical laboratory experiments

    NASA Astrophysics Data System (ADS)

    Boutelier, D. A.; Oncken, O.; Ustaszewski, K. M.; Cruden, A. R.

    2011-12-01

    3-D thermo-mechanical laboratory experiments of arc-continent collision investigate the deformation of the fore-arc at the transition between collision and subduction. The deformation of the plates in the collision area propagates into the subduction-collision transition zone via along-strike coupling of the neighboring segments of the plate boundary. The largest along-strike gradient of trench-perpendicular compression produced by a passive margin turning by 90 degrees does not generate sufficiently localized shear strain in the transition zone to cause a strike-slip system because of the fast propagation of arc lithosphere failure. Deformation is thus continuous along-strike, but the deformation mechanism is three-dimensional and progressive structural variations arise because the coupling between neighboring segment induces either advanced or delayed failure of the arc lithosphere and passive margin. During the initial stage of collision, the accretionary wedge is partially subducted, the interplate zone is lubricated, and shear traction drops. Thus large convergence obliquity does not produce a migrating fore-arc sliver. Instead, the fore-arc motion is due to the pressure force generated by subduction of the buoyant continental crust. It follows that convergence obliquity does not yield trench-parallel deformation of the fore-arc and its influence on the collision process is limited. However, convergence obliquity may have shaped the active margin during the stage of oceanic subduction stage, prior to collision, and inherited structures may impact the propagation mechanism.

  16. Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys.

    PubMed

    Heiles, Sven; Logsdail, Andrew J; Schäfer, Rolf; Johnston, Roy L

    2012-02-21

    A genetic algorithm (GA) coupled with density functional theory (DFT) calculations is used to perform global optimisations for all compositions of 8-atom Au-Ag bimetallic clusters. The performance of this novel GA-DFT approach for bimetallic nanoparticles is tested for structures reported in the literature. New global minimum structures for various compositions are predicted and the 2D-3D transition is located. Results are explained with the aid of an analysis of the electronic density of states. The chemical ordering of the predicted lowest energy isomers are explained via a detailed analysis of the charge separation and mixing energies of the bimetallic clusters. Finally, dielectric properties are computed and the composition and dimensionality dependence of the electronic polarizability and dipole moment is discussed, enabling predictions to be made for future electric beam deflection experiments.

  17. Adsorption of alkali, alkaline-earth, simple and 3d transition metal, and nonmetal atoms on monolayer MoS{sub 2}

    SciTech Connect

    Li, X. D.; Fang, Y. M.; Wu, S. Q. E-mail: wsq@xmu.edu.cn; Zhu, Z. Z. E-mail: wsq@xmu.edu.cn

    2015-05-15

    Single adsorption of different atoms on pristine two-dimensional monolayer MoS{sub 2} have been systematically investigated by using density functional calculations with van der Waals correction. The adatoms cover alkali metals, alkaline earth metals, main group metal, 3d-transition metals, coinage metal and nonmetal atoms. Depending on the adatom type, metallic, semimetallic or semiconducting behavior can be found in direct bandgap monolayer MoS{sub 2}. Additionally, local or long-range magnetic moments of two-dimensional MoS{sub 2} sheet can also attained through the adsorption. The detailed atomic-scale knowledge of single adsorption on MoS{sub 2} monolayer is important not only for the sake of a theoretical understanding, but also device level deposition technological application.

  18. Spectroscopic analysis of the open 3d subshell transition metal aluminides: AlV, AlCr, and AlCo

    NASA Astrophysics Data System (ADS)

    Behm, Jane M.; Brugh, Dale J.; Morse, Michael D.

    1994-10-01

    Three open 3d subshell transition metal aluminides, AlV, AlCr, and AlCo, have been investigated by resonant two-photon ionization spectroscopy to elucidate the chemical bonding in these diatomic molecules. The open nature of the 3d subshell results in a vast number of excited electronic states in these species, allowing bond strengths to be measured by the observation of abrupt predissociation thresholds in a congested optical spectrum, giving D00(AlV)=1.489±0.010 eV, D00(AlCr)=2.272±0.009 eV, and D00(AlCo)=1.844±0.002 eV. At lower excitation energies the presence of discrete transitions has permitted determinations of the ground state symmetries and bond lengths of AlV and AlCo through rotationally resolved studies, giving r0` (AlV, Ω`=0)=2.620±0.004 Å and r0` (AlCo, Ω`=3)=2.3833±0.0005 Å. Ionization energies were also measured for all three species, yielding IE(AlV)=6.01±0.10 eV, IE(AlCr)=5.96±0.04 eV, and IE(AlCo)=6.99±0.17 eV. A discussion of these results is presented in the context of previous work on AlCu, AlNi, AlCa, and AlZn.

  19. 3-D magnetotelluric inversion including topography using deformed hexahedral edge finite elements and direct solvers parallelized on SMP computers - Part I: forward problem and parameter Jacobians

    NASA Astrophysics Data System (ADS)

    Kordy, M.; Wannamaker, P.; Maris, V.; Cherkaev, E.; Hill, G.

    2016-01-01

    We have developed an algorithm, which we call HexMT, for 3-D simulation and inversion of magnetotelluric (MT) responses using deformable hexahedral finite elements that permit incorporation of topography. Direct solvers parallelized on symmetric multiprocessor (SMP), single-chassis workstations with large RAM are used throughout, including the forward solution, parameter Jacobians and model parameter update. In Part I, the forward simulator and Jacobian calculations are presented. We use first-order edge elements to represent the secondary electric field (E), yielding accuracy O(h) for E and its curl (magnetic field). For very low frequencies or small material admittivities, the E-field requires divergence correction. With the help of Hodge decomposition, the correction may be applied in one step after the forward solution is calculated. This allows accurate E-field solutions in dielectric air. The system matrix factorization and source vector solutions are computed using the MKL PARDISO library, which shows good scalability through 24 processor cores. The factorized matrix is used to calculate the forward response as well as the Jacobians of electromagnetic (EM) field and MT responses using the reciprocity theorem. Comparison with other codes demonstrates accuracy of our forward calculations. We consider a popular conductive/resistive double brick structure, several synthetic topographic models and the natural topography of Mount Erebus in Antarctica. In particular, the ability of finite elements to represent smooth topographic slopes permits accurate simulation of refraction of EM waves normal to the slopes at high frequencies. Run-time tests of the parallelized algorithm indicate that for meshes as large as 176 × 176 × 70 elements, MT forward responses and Jacobians can be calculated in ˜1.5 hr per frequency. Together with an efficient inversion parameter step described in Part II, MT inversion problems of 200-300 stations are computable with total run times

  20. Prediction of Residual Stress Distributions in Welded Sections of P92 Pipes with Small Diameter and Thick Wall based on 3D Finite Element Simulation

    NASA Astrophysics Data System (ADS)

    Wang, Xiaowei; Gong, Jianming; Zhao, Yanping; Wang, Yanfei

    2015-05-01

    This study used ABAQUS finite element (FE) software to investigate the residual stress distributions of P92 welded pipes in both the as-weld and post weld heat treated (PWHT) condition. Sequential coupling quasi-static thermo-mechanical in conjunction with moving double ellipsoidal heat source and an element add/remove technique to simulate deposition of new weld material, are combined in the 3D FE analysis. To validate the simulation results, the residual stresses in axial direction at the surface of pipe were measured by X-ray diffraction technique and compared with the results of FE analysis. Detailed characteristic distributions of the residual stresses are discussed. Results show that the FE model can predict the residual stress distributions satisfactorily. Highest residual stresses on the outer surface are found in the last weld bead to be deposited. And the highest tensile residual stress for the full welded section take place in heat affected zone (HAZ) near the middle thickness. Larger residual sstress can be found around the welding start point along the pipe circumference. Comparison of heat treated specimen and untreated specimen illustrates that PWHT has a strong effect on the residual stress field.

  1. DynEarthSol3D: An Efficient and Flexible Unstructured Finite Element Method to Study Long-Term Tectonic Deformation

    NASA Astrophysics Data System (ADS)

    Tan, E.; Choi, E.; Lavier, L. L.; Calo, V. M.

    2013-12-01

    Many tectonic problems treat the lithosphere as a compressible elastic material, which can also flow viscously or break in a brittle fashion depending on the stress level applied and the temperature conditions. We present a flexible methodology to address the resulting complex material response, which imposes severe challenges on the discretization and rheological models used. This robust, adaptive, multidimensional, finite element method solves the momentum balance and the heat equation in Lagrangian form with unstructured simplicial mesh (triangles in 2D and tetrahedra in 3D). The mesh locking problem is avoided by using averaged volumetric strain rate to update the stress. The solver uses contingent mesh adaptivity in places where shear strain is focused (localization) during remeshing. A simple scheme of mesh coarsening is employed to prevent tiny elements during remeshing. Lagrangian markers are used to track multiple compositions of rocks. The code is parallelized via OpenMP with graph coloring. We detail the solver and verify it in a number of benchmark problems against analytic and numerical solutions from the literature.

  2. Adapting Data Processing To Compare Model and Experiment Accurately: A Discrete Element Model and Magnetic Resonance Measurements of a 3D Cylindrical Fluidized Bed.

    PubMed

    Boyce, Christopher M; Holland, Daniel J; Scott, Stuart A; Dennis, John S

    2013-12-18

    Discrete element modeling is being used increasingly to simulate flow in fluidized beds. These models require complex measurement techniques to provide validation for the approximations inherent in the model. This paper introduces the idea of modeling the experiment to ensure that the validation is accurate. Specifically, a 3D, cylindrical gas-fluidized bed was simulated using a discrete element model (DEM) for particle motion coupled with computational fluid dynamics (CFD) to describe the flow of gas. The results for time-averaged, axial velocity during bubbling fluidization were compared with those from magnetic resonance (MR) experiments made on the bed. The DEM-CFD data were postprocessed with various methods to produce time-averaged velocity maps for comparison with the MR results, including a method which closely matched the pulse sequence and data processing procedure used in the MR experiments. The DEM-CFD results processed with the MR-type time-averaging closely matched experimental MR results, validating the DEM-CFD model. Analysis of different averaging procedures confirmed that MR time-averages of dynamic systems correspond to particle-weighted averaging, rather than frame-weighted averaging, and also demonstrated that the use of Gaussian slices in MR imaging of dynamic systems is valid. PMID:24478537

  3. Adapting Data Processing To Compare Model and Experiment Accurately: A Discrete Element Model and Magnetic Resonance Measurements of a 3D Cylindrical Fluidized Bed

    PubMed Central

    2013-01-01

    Discrete element modeling is being used increasingly to simulate flow in fluidized beds. These models require complex measurement techniques to provide validation for the approximations inherent in the model. This paper introduces the idea of modeling the experiment to ensure that the validation is accurate. Specifically, a 3D, cylindrical gas-fluidized bed was simulated using a discrete element model (DEM) for particle motion coupled with computational fluid dynamics (CFD) to describe the flow of gas. The results for time-averaged, axial velocity during bubbling fluidization were compared with those from magnetic resonance (MR) experiments made on the bed. The DEM-CFD data were postprocessed with various methods to produce time-averaged velocity maps for comparison with the MR results, including a method which closely matched the pulse sequence and data processing procedure used in the MR experiments. The DEM-CFD results processed with the MR-type time-averaging closely matched experimental MR results, validating the DEM-CFD model. Analysis of different averaging procedures confirmed that MR time-averages of dynamic systems correspond to particle-weighted averaging, rather than frame-weighted averaging, and also demonstrated that the use of Gaussian slices in MR imaging of dynamic systems is valid. PMID:24478537

  4. Slip Distribution of the 2011 Tohoku-oki Earthquake obtained by Geodetic and Tsunami Data and with a 3-D Finite Element Model

    NASA Astrophysics Data System (ADS)

    Romano, F.; Trasatti, E.; Lorito, S.; Ito, Y.; Piatanesi, A.; Lanucara, P.; Hirata, K.; D'Agostino, N.; Cocco, M.

    2012-12-01

    The rupture process of the Great 2011 Tohoku-oki earthquake has been particularly well studied by using an unprecedented collection of geophysical data. There is a general agreement among the different source models obtained by modeling seismological, geodetic and tsunami data. A slip patch of nearly 40÷50 meters has been imaged and located around and up-dip from the hypocenter by most of published models, while some differences exist in the slip pattern retrieved at shallow depths near the trench, likely due to the different resolving power of distinct data sets and to the adopted fault geometry. It is well known that the modeling of great subduction earthquakes requires the use of 3-D structural models in order to properly account for the effects of topography, bathymetry and the geometrical variations of the plate interface as well as for the effects of elastic contrasts between the subducting plate and the continental lithosphere. In this study we build a 3-D Finite Element (FE) model of the Tohoku-oki area in order to infer the slip distribution of the 2011 earthquake by performing a joint inversion of geodetic (GPS and seafloor observations) and tsunami (ocean bottom pressure sensors, DART and GPS buoys) data. The FE model is used to compute the geodetic and tsunami Green's functions. In order to understand how geometrical and elastic heterogeneities control the inferred slip distribution of the Tohoku-oki earthquake, we compare the slip patterns obtained using both homogeneous and heterogeneous structural models. The goal of this study is to better constrain the slip distribution and the maximum slip amplitudes. In particular, we aim to focus on the rupture process in the shallower part of the fault plane and near the trench, which is crucial to model the tsunami data and to assess the tsunamigenic potential of earthquakes in this region.

  5. Combination of finite element modeling and optimization for the study of lumbar spine biomechanics considering the 3D thorax-pelvis orientation.

    PubMed

    Ezquerro, Francisco; Simón, Antonio; Prado, María; Pérez, Ana

    2004-01-01

    A model of the lumbar spine capable of taking into account realistic loads derived from human activity would be of great benefit in studying its normal biomechanical functioning as well as its in vivo behavior in injured and surgically altered states. This paper proposes a method to analyze the mechanical response of the lumbar spine subjected to loads derived from human activity, combining a non-linear finite element model (FEM) and an optimization-based force predicting algorithm. Loads borne by the lumbar spine at the T12-L1 level (joint loads) are first predicted with the optimization algorithm and then applied to the FEM, while a boundary condition prescribing the relative L1-sacrum rotation is imposed onto the FEM to account for three-dimensional physiological thorax-pelvis orientation. The prescribed rotation is achieved through the application of moments on L1. To account for the effect of these moments on lumbar joint loads, an iteration between the optimization technique and the FEM computation has been carried out. This method provides two main benefits over previous studies: first, it allows for the application of any 3D loading condition while considering the real 3D rotation measured between the thorax and the pelvis, and second, it makes it possible to estimate the moments that must be applied on L1 in order to maintain this rotation, taking them into account when predicting joint loads. As an example application of the method, results are presented for the lumbar spine mechanical response at the time of peak T12-L1 joint force during walking.

  6. Three-dimensional distribution of the ISM in the Milky Way Galaxy. IV. 3D molecular fraction and Galactic-scale H I-to-H2 transition

    NASA Astrophysics Data System (ADS)

    Sofue, Yoshiaki; Nakanishi, Hiroyuki

    2016-08-01

    Three-dimensional (3D) distribution of the volume-density molecular fraction, defined by f_mol^ρ =ρ _H_2/(ρ _{H I}+ρ _H_2), is studied in the Milky Way Galaxy. The molecular front appears at galacto-centric distance of R ˜ 8 kpc, where the galactic-scale phase transition from atomic to molecular hydrogen occurs with f_mol^ρ dropping from ˜0.8 to 0.2 within a radial interval as narrow as ˜0.5 kpc. The f_mol^ρ front is much sharper than that of the surface density molecular fraction. The f_mol^ρ front also appears in the direction vertical to the galactic plane with a full width of the high-f_mol^ρ disk to be ˜100 pc. The radial and vertical f_mol^ρ profiles, particularly the front behavior, are fitted by theoretical curves calculated using the observed density profile and assumed radiation field and metallicity with exponential gradients. The molecular fraction was found to be enhanced along spiral arms at radii R ˜ 6 to 10 kpc, such as the Perseus arm. This implies that the molecular clouds are produced from H I in the arms and are dissociated in the interarm regions in the transition region around the molecular front. We also show that there is a threshold value of mean H I density, over which H I is transformed into molecular gas.

  7. Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

    NASA Astrophysics Data System (ADS)

    Datta, Soumendu; Kaphle, Gopi Chandra; Baral, Sayan; Mookerjee, Abhijit

    2015-08-01

    Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO)24 nanostructures with the impurity dopant atoms of the 3d late transition metals—Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO)24 nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties.

  8. Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations.

    PubMed

    Datta, Soumendu; Kaphle, Gopi Chandra; Baral, Sayan; Mookerjee, Abhijit

    2015-08-28

    Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO)24 nanostructures with the impurity dopant atoms of the 3d late transition metals-Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO)24 nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties.

  9. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

    SciTech Connect

    Xu, Zhongnan; Kitchin, John R.; Joshi, Yogesh V.; Raman, Sumathy

    2015-04-14

    We validate the usage of the calculated, linear response Hubbard U for evaluating accurate electronic and chemical properties of bulk 3d transition metal oxides. We find calculated values of U lead to improved band gaps. For the evaluation of accurate reaction energies, we first identify and eliminate contributions to the reaction energies of bulk systems due only to changes in U and construct a thermodynamic cycle that references the total energies of unique U systems to a common point using a DFT + U(V ) method, which we recast from a recently introduced DFT + U(R) method for molecular systems. We then introduce a semi-empirical method based on weighted DFT/DFT + U cohesive energies to calculate bulk oxidation energies of transition metal oxides using density functional theory and linear response calculated U values. We validate this method by calculating 14 reactions energies involving V, Cr, Mn, Fe, and Co oxides. We find up to an 85% reduction of the mean average error (MAE) compared to energies calculated with the Perdew-Burke-Ernzerhof functional. When our method is compared with DFT + U with empirically derived U values and the HSE06 hybrid functional, we find up to 65% and 39% reductions in the MAE, respectively.

  10. Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

    SciTech Connect

    Datta, Soumendu Baral, Sayan; Mookerjee, Abhijit; Kaphle, Gopi Chandra

    2015-08-28

    Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO){sub 24} nanostructures with the impurity dopant atoms of the 3d late transition metals—Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO){sub 24} nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties.

  11. Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations.

    PubMed

    Datta, Soumendu; Kaphle, Gopi Chandra; Baral, Sayan; Mookerjee, Abhijit

    2015-08-28

    Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO)24 nanostructures with the impurity dopant atoms of the 3d late transition metals-Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO)24 nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties. PMID:26328845

  12. 1D to 3D dimensional crossover in the superconducting transition of the quasi-one-dimensional carbide superconductor Sc3CoC4.

    PubMed

    He, Mingquan; Wong, Chi Ho; Shi, Dian; Tse, Pok Lam; Scheidt, Ernst-Wilhelm; Eickerling, Georg; Scherer, Wolfgang; Sheng, Ping; Lortz, Rolf

    2015-02-25

    The transition metal carbide superconductor Sc(3)CoC(4) may represent a new benchmark system of quasi-one-dimensional (quasi-1D) superconducting behavior. We investigate the superconducting transition of a high-quality single crystalline sample by electrical transport experiments. Our data show that the superconductor goes through a complex dimensional crossover below the onset T(c) of 4.5 K. First, a quasi-1D fluctuating superconducting state with finite resistance forms in the [CoC(4)](∞) ribbons which are embedded in a Sc matrix in this material. At lower temperature, the transversal Josephson or proximity coupling of neighboring ribbons establishes a 3D bulk superconducting state. This dimensional crossover is very similar to Tl(2)Mo(6)Se(6), which for a long time has been regarded as the most appropriate model system of a quasi-1D superconductor. Sc(3)CoC(4) appears to be even more in the 1D limit than Tl(2)Mo(6)Se(6).

  13. Antiferromagnetic spin chain behavior and a transition to 3D magnetic order in Cu(D,L-alanine)2: Roles of H-bonds

    NASA Astrophysics Data System (ADS)

    Calvo, Rafael; Sartoris, Rosana P.; Calvo, Hernán L.; Chagas, Edson F.; Rapp, Raul E.

    2016-05-01

    We study the spin chain behavior, a transition to 3D magnetic order and the magnitudes of the exchange interactions for the metal-amino acid complex Cu(D,L-alanine)2•H2O, a model compound to investigate exchange couplings supported by chemical paths characteristic of biomolecules. Thermal and magnetic data were obtained as a function of temperature (T) and magnetic field (B0). The magnetic contribution to the specific heat, measured between 0.48 and 30 K, displays above 1.8 K a 1D spin-chain behavior that can be fitted with an intrachain antiferromagnetic (AFM) exchange coupling constant 2J0=(-2.12±0.08) cm-1 (defined as ℋex(i,i+1) = -2J0SiṡSi+1), between neighbor coppers at 4.49 Å along chains connected by non-covalent and H-bonds. We also observe a narrow specific heat peak at 0.89 K indicating a phase transition to a 3D magnetically ordered phase. Magnetization curves at fixed T = 2, 4 and 7 K with B0 between 0 and 9 T, and at T between 2 and 300 K with several fixed values of B0 were globally fitted by an intrachain AFM exchange coupling constant 2J0=(-2.27±0.02) cm-1 and g = 2.091±0.005. Interchain interactions J1 between coppers in neighbor chains connected through long chemical paths with total length of 9.51 Å cannot be estimated from magnetization curves. However, observation of the phase transition in the specific heat data allows estimating the range 0.1≤|2J1|≤0.4 cm-1, covering the predictions of various approximations. We analyze the magnitudes of 2J0 and 2J1 in terms of the structure of the corresponding chemical paths. The main contribution in supporting the intrachain interaction is assigned to H-bonds while the interchain interactions are supported by paths containing H-bonds and carboxylate bridges, with the role of the H-bonds being predominant. We compare the obtained intrachain coupling with studies of compounds showing similar behavior and discuss the validity of the approximations allowing to calculate the interchain

  14. A parameter-free dynamic alternative to hyper-viscosity for coupled transport equations: Application to the simulation of 3D squall lines using spectral elements

    NASA Astrophysics Data System (ADS)

    Marras, Simone; Giraldo, Francis X.

    2015-02-01

    The stabilization of high order spectral elements to solve the transport equations for tracers in the atmosphere remains an active topic of research among atmospheric modelers. This paper builds on our previous work on variational multiscale stabilization (VMS) and discontinuity capturing (DC) (Marras et al. (2012) [7]) and shows the applicability of VMS+DC to realistic atmospheric problems that involve physics coupling with phase change in the simulation of 3D deep convection. We show that the VMS+DC approach is a robust technique that can damp the high order modes characterizing the spectral element solution of complex coupled transport problems. The method has important properties that techniques of more common use often lack: 1) it is free of a user-defined parameter, 2) it is anisotropic in that it only acts along the flow direction, 3) it is numerically consistent, and 4) it can improve the monotonicity of high-order spectral elements. The proposed method is assessed by comparing the results against those obtained with a fourth-order hyper-viscosity programmed in the same code. The main conclusion that arises is that tuning can be fully avoided without loss of accuracy if the dissipative scheme is properly designed. Finally, the cost of parallel communication is that of a second order operator which means that fewer communications are required by VMS+DC than by a hyper-viscosity method; fewer communications translate into a faster and more scalable code, which is of vital importance as we approach the exascale range of computing.

  15. 3d transition metal doped Zn0.95 Tm 0.05O (Tm = Mn, Co, Ni, Cu): structure, microstructure, Raman, dielectric constant and magnetism

    NASA Astrophysics Data System (ADS)

    Varshney, Dinesh; Dwivedi, Sonam

    2015-10-01

    We present the structural, microstructural, optical, dielectric, and magnetic behavior of 3d transition metal (Tm) doped Zn0.95 Tm 0.05O (Tm = Mn, Co, Ni, Cu) diluted magnetic semiconducting samples as synthesized by solid-state route reaction method. X-ray diffraction (XRD) pattern infers that the sample of Zn0.95 TM 0.05O (Tm = Mn, Co, Ni, Cu) is in single-phase wurtzite structure (hexagonal phase, P63 mc). The average particle size obtained for different compositions of Zn0.95 TM 0.05O (TM = Mn, Co, Ni, Cu) are 0.499, 0.517, 0.568, and 0.572 μm, respectively. Ni-doped ZnO has obtained the lowest band gap (˜3.1 eV) as compared to other transition metal (Tm = Mn, Co, Cu) ion-doped ZnO. The effect of Tm ions substitution on dielectric constant, and loss tangent, is also studied at room temperature in a wide range of frequencies between 50 Hz-1 MHz. The dielectric parameters were enhanced by the replacement of Zn ions with transition metal ions. Room temperature magnetization-magnetic field (M-H) measurements show the paramagnetic behavior of Zn0.95Mn0.05O and Zn0.95Cu0.05O, diamagnetic characteristic of Zn0.95Co0.05O, and ferromagnetic response of Zn0.95Ni0.05O. In Zn0.95Ni0.05O samples the saturation occurs at 2 kOe, while the small value of coercive field is about 100 Oe at room temperature and is attributed to the soft nature of Zn0.95Ni0.05O.

  16. Experiments performed with bubbly flow in vertical pipes at different flow conditions covering the transition region: simulation by coupling Eulerian, Lagrangian and 3D random walks models

    NASA Astrophysics Data System (ADS)

    Muñoz-Cobo, José; Chiva, Sergio; El Aziz Essa, Mohamed; Mendes, Santos

    2012-08-01

    Two phase flow experiments with different superficial velocities of gas and water were performed in a vertical upward isothermal cocurrent air-water flow column with conditions ranging from bubbly flow, with very low void fraction, to transition flow with some cap and slug bubbles and void fractions around 25%. The superficial velocities of the liquid and the gas phases were varied from 0.5 to 3 m/s and from 0 to 0.6 m/s, respectively. Also to check the effect of changing the surface tension on the previous experiments small amounts of 1-butanol were added to the water. These amounts range from 9 to 75 ppm and change the surface tension. This study is interesting because in real cases the surface tension of the water diminishes with temperature, and with this kind of experiments we can study indirectly the effect of changing the temperature on the void fraction distribution. The following axial and radial distributions were measured in all these experiments: void fraction, interfacial area concentration, interfacial velocity, Sauter mean diameter and turbulence intensity. The range of values of the gas superficial velocities in these experiments covered the range from bubbly flow to the transition to cap/slug flow. Also with transition flow conditions we distinguish two groups of bubbles in the experiments, the small spherical bubbles and the cap/slug bubbles. Special interest was devoted to the transition region from bubbly to cap/slug flow; the goal was to understand the physical phenomena that take place during this transition A set of numerical simulations of some of these experiments for bubbly flow conditions has been performed by coupling a Lagrangian code, that tracks the three dimensional motion of the individual bubbles in cylindrical coordinates inside the field of the carrier liquid, to an Eulerian model that computes the magnitudes of continuous phase and to a 3D random walk model that takes on account the fluctuation in the velocity field of the

  17. An elastic/viscoelastic finite element analysis method for crustal deformation using a 3-D island-scale high-fidelity model

    NASA Astrophysics Data System (ADS)

    Ichimura, Tsuyoshi; Agata, Ryoichiro; Hori, Takane; Hirahara, Kazuro; Hashimoto, Chihiro; Hori, Muneo; Fukahata, Yukitoshi

    2016-07-01

    As a result of the accumulation of high-resolution observation data, 3-D high-fidelity crustal structure data for large domains are becoming available. However, it has been difficult to use such data to perform elastic/viscoelastic crustal deformation analyses in large domains with quality assurance of the numerical simulation that guarantees convergence of the numerical solution with respect to the discretization size because the costs of analysis are significantly high. This paper proposes a method of constructing a high-fidelity crustal structure finite element (FE) model using high-fidelity crustal structure data and fast FE analysis to reduce the costs of analysis (based on automatic FE model generation for parallel computation, OpenMP/MPI hybrid parallel computation on distributed memory computers, a geometric multigrid, variable preconditioning and multiple precision arithmetic). Using the proposed methods, we construct 10 billion degree-of-freedom high-fidelity crustal structure FE models for the entire Japan, and conduct elastic/viscoelastic crustal deformation analysis using this model with enough high accuracy of the numerical simulation.

  18. Effect of type of luting agents on stress distribution in the bone surrounding implants supporting a three-unit fixed dental prosthesis: 3D finite element analysis

    PubMed Central

    Ghasemi, Ehsan; Abedian, Alireza; Iranmanesh, Pedram; Khazaei, Saber

    2015-01-01

    Background: Osseointegration of dental implants is influenced by many biomechanical factors that may be related to stress distribution. The aim of this study was to evaluate the effect of type of luting agent on stress distribution in the bone surrounding implants, which support a three-unit fixed dental prosthesis (FDP) using finite element (FE) analysis. Materials and Methods: A 3D FE model of a three-unit FDP was designed replacing the maxillary first molar with maxillary second premolar and second molar as the abutments using CATIA V5R18 software and analyzed with ABAQUS/CAE 6.6 version. The model was consisted of 465108 nodes and 86296 elements and the luting agent thickness was considered 25 μm. Three load conditions were applied on eight points in each functional cusp in horizontal (57.0 N), vertical (200.0 N) and oblique (400.0 N, θ = 120°) directions. Five different luting agents were evaluated. All materials were assumed to be linear elastic, homogeneous, time independent and isotropic. Results: For all luting agent types, the stress distribution pattern in the cortical bone, connectors, implant and abutment regions was almost uniform among the three loads. Furthermore, the maximum von Mises stress of the cortical bone was at the palatal side of second premolar. Likewise, the maximum von Mises stress in the connector region was in the top and bottom of this part. Conclusion: Luting agents transfer the load to cortical bone and different types of luting agents do not affect the pattern of load transfer. PMID:25709676

  19. Mechanochemical and thermal formation of 1H-benzotriazole coordination polymers and complexes of 3d-transition metals with intriguing dielectric properties.

    PubMed

    Brede, Franziska A; Mühlbach, Friedrich; Sextl, Gerhard; Müller-Buschbaum, Klaus

    2016-07-14

    Liquid-assisted grinding (LAG) reactions have been successfully applied to achieve a series of complexes and coordination polymers based on divalent 3d-transition metal chlorides (TM chlorides) and the aromatic ligand 1H-benzotriazole (BtzH). The obtained substances were investigated via single crystal X-ray, powder X-ray determination and simultaneous DTA/TG analysis as model compounds for structural and chemical influences on their dielectric properties. Depending on the synthesis method, different constitutions and structures are observed. Two polymorphous forms of the 1D polymer [MnCl2(BtzH)2] (1 and 2) as well as the complexes [ZnCl2(BtzH)2]·BtzH (3) and [CoCl2(BtzH)2]·BtzH (4) have been obtained as phase-pure bulk substances via the mechanochemical LAG route, and even single crystals are available. For comparison, thermal reactions were also carried out and have led to the formation of the neutral complexes: [CoCl2(BtzH)2] (5) and [CoCl2(BtzH)4]·4BtzH (6), [ZnCl2(BtzH)2] (7) and the anionic complex BtzH2[CoCl3BtzH] (8). In addition, thermal treatment of 3 yields the benzotriazolium salt {(BtzH)2H}Cl (9). The transition metal compounds were additionally analysed regarding their dielectric properties by frequency-dependent as well as temperature-dependent permittivity investigations. It is intriguing that compounds 1 and 3 show remarkably low dielectric constants and loss factors up to 50 °C highlighting them as potential "low-k materials".

  20. Antiferromagnetic half metallicity in codoped chalcopyrite semiconductors Cu(Al 1 - 2 xAxBx)Se2 (A and B are 3d transition-metal atoms)

    NASA Astrophysics Data System (ADS)

    Shahjahan, M.; Oguchi, T.

    2016-06-01

    Electronic structures and magnetic properties of group I-III-VI2 chalcopyrite-type compounds Cu(Al 1 - 2 xAxBx)Se2 are calculated using the Korringa-Kohn-Rostoker Green's function method, where A (Ti, V, Cr, Mn) and B (Fe, Co, Ni) are 3d transition metal atoms, and x is atomic concentration. We found that codoping of Cr-Co and V-Ni pairs at Al site of host CuAlSe2 exhibit antiferromagnetic (AF) half metallicity with low Curie temperature (TC). The AF half metallic property is supported by nullified net magnetic moment and compensated density of states in the minority spin direction. On the other hand, codoping of Cr-Ni, Mn-Co, V-Co, and Ti-Co pairs at Al site of host CuAlSe2 manifest ferrimagnetic half metallicity with a small net magnetization and keeping antiparallel local spin moments. In Mn-Co case TC is close to room temperature. Besides, Cr-Fe, V-Fe, and Ti-Ni codoping cases lead to an instable magnetic ordering and therefore obtain a disordered local moment (spin-glass like) state.

  1. Optical and infrared absorption spectra of 3d transition metal ions-doped sodium borophosphate glasses and effect of gamma irradiation.

    PubMed

    Abdelghany, A M; ElBatal, F H; Azooz, M A; Ouis, M A; ElBatal, H A

    2012-12-01

    Undoped and transition metals (3d TM) doped sodium borophosphate glasses were prepared. UV-visible absorption spectra were measured in the region 200-900nm before and after gamma irradiation. Experimental optical data indicate that the undoped sodium borophosphate glass reveals before irradiation strong and broad UV absorption and no visible bands could be identified. Such UV absorption is related to the presence of unavoidable trace iron impurities within the raw materials used for preparation of this base borophosphate glass. The TMs-doped glasses show absorption bands within the UV and/or visible regions which are characteristic to each respective TM ion in addition to the UV absorption observed from the host base glass. Infrared absorption spectra of the undoped and TMs-doped glasses reveal complex FTIR consisting of extended characteristic vibrational bands which are specific for phosphate groups as a main constituent but with the sharing of some vibrations due to the borate groups. This criterion was investigated and approved using DAT (deconvolution analysis technique). The effects of different TMs ions on the FTIR spectra are very limited due to the low doping level (0.2%) introduced in the glass composition. Gamma irradiation causes minor effect on the FTIR spectra specifically the decrease of intensities of some bands. Such behavior is related to the change of bond angles and/or bond lengths of some structural building units upon gamma irradiation.

  2. First-principles modeling of 3d-transition-metal-atom adsorption on silicene: a linear-response DFT + U approach.

    PubMed

    Le, Hung M; Pham, Tan-Tien; Dinh, Thach S; Kawazoe, Yoshiyuki; Nguyen-Manh, Duc

    2016-04-01

    By employing DFT  +  U calculations with the linear response method, we investigate the interactions between various 3d transition-metal atoms (Cr, Mn, Fe, Co) and silicene. In the cases of two-dimensional (2D) FeSi2 and CoSi2, the metal atoms tend to penetrate into the silicene layer. While CoSi2 is non-magnetic, FeSi2 exhibits a total magnetic moment of 2.21 μ(B)/cell. Upon the examination of 2D MSi6, a trend in anti-ferromagnetic (AFM) favorability in the z-direction is observed according to our DFT  +  U calculations. In the ferromagnetic (FM) states (less stable), each primary unit cell of CrSi6, MnSi6, and FeSi6 possesses different levels of total magnetization (4.01, 5.18, and 2.00 μ B/cell, respectively). The absolute magnetization given by AFM MSi6 structures varies in the range of 5.33-5.84 μ(B)/cell. A direct band gap in AFM MnSi6 (0.2 eV) is predicted, while the metastable FM FeSi6 structure has a wider band gap (0.85 eV). Interestingly, there are superexchange interactions between metal atoms in the MSi6 systems, which result in the AFM alignments. PMID:26940978

  3. Single-Crystal to Single-Crystal Phase Transition and Segmented Thermochromic Luminescence in a Dynamic 3D Interpenetrated Ag(I) Coordination Network.

    PubMed

    Yan, Zhi-Hao; Li, Xiao-Yu; Liu, Li-Wei; Yu, Si-Qi; Wang, Xing-Po; Sun, Di

    2016-02-01

    A new 3D Ag(I)-based coordination network, [Ag2(pz)(bdc)·H2O]n (1; pz = pyrazine and H2bdc = benzene-1,3-dicarboxylic acid), was constructed by one-pot assembly and structurally established by single-crystal X-ray diffraction at different temperatures. Upon cooling from 298 to 93 K, 1 undergo an interesting single-crystal to single-crystal phase transition from orthorhombic Ibca (Z = 16) to Pccn (Z = 32) at around 148 K. Both phases show a rare 2-fold-interpenetrated 4-connected lvt network but incorporate different [Ag2(COO)2] dimeric secondary building units. It is worth mentioning that complex 1 shows red- and blue-shifted luminescences in the 290-170 and 140-80 K temperature ranges, respectively. The variable-temperature single-crystal X-ray crystallographic studies suggest that the argentophilic interactions and rigidity of the structure dominated the luminescence chromism trends at the respective temperature ranges. Upon being mechanically ground, 1 exhibits a slight mechanoluminescence red shift from 589 to 604 nm at 298 K.

  4. Precision measurement of transition matrix elements via light shift cancellation.

    PubMed

    Herold, C D; Vaidya, V D; Li, X; Rolston, S L; Porto, J V; Safronova, M S

    2012-12-14

    We present a method for accurate determination of atomic transition matrix elements at the 10(-3) level. Measurements of the ac Stark (light) shift around "magic-zero" wavelengths, where the light shift vanishes, provide precise constraints on the matrix elements. We make the first measurement of the 5s - 6p matrix elements in rubidium by measuring the light shift around the 421 and 423 nm zeros through diffraction of a condensate off a sequence of standing wave pulses. In conjunction with existing theoretical and experimental data, we find 0.3235(9)ea(0) and 0.5230(8)ea(0) for the 5s - 6p(1/2) and 5s - 6p(3/2) elements, respectively, an order of magnitude more accurate than the best theoretical values. This technique can provide needed, accurate matrix elements for many atoms, including those used in atomic clocks, tests of fundamental symmetries, and quantum information. PMID:23368314

  5. Viruses and mobile elements as drivers of evolutionary transitions.

    PubMed

    Koonin, Eugene V

    2016-08-19

    The history of life is punctuated by evolutionary transitions which engender emergence of new levels of biological organization that involves selection acting at increasingly complex ensembles of biological entities. Major evolutionary transitions include the origin of prokaryotic and then eukaryotic cells, multicellular organisms and eusocial animals. All or nearly all cellular life forms are hosts to diverse selfish genetic elements with various levels of autonomy including plasmids, transposons and viruses. I present evidence that, at least up to and including the origin of multicellularity, evolutionary transitions are driven by the coevolution of hosts with these genetic parasites along with sharing of 'public goods'. Selfish elements drive evolutionary transitions at two distinct levels. First, mathematical modelling of evolutionary processes, such as evolution of primitive replicator populations or unicellular organisms, indicates that only increasing organizational complexity, e.g. emergence of multicellular aggregates, can prevent the collapse of the host-parasite system under the pressure of parasites. Second, comparative genomic analysis reveals numerous cases of recruitment of genes with essential functions in cellular life forms, including those that enable evolutionary transitions.This article is part of the themed issue 'The major synthetic evolutionary transitions'. PMID:27431520

  6. Viruses and mobile elements as drivers of evolutionary transitions.

    PubMed

    Koonin, Eugene V

    2016-08-19

    The history of life is punctuated by evolutionary transitions which engender emergence of new levels of biological organization that involves selection acting at increasingly complex ensembles of biological entities. Major evolutionary transitions include the origin of prokaryotic and then eukaryotic cells, multicellular organisms and eusocial animals. All or nearly all cellular life forms are hosts to diverse selfish genetic elements with various levels of autonomy including plasmids, transposons and viruses. I present evidence that, at least up to and including the origin of multicellularity, evolutionary transitions are driven by the coevolution of hosts with these genetic parasites along with sharing of 'public goods'. Selfish elements drive evolutionary transitions at two distinct levels. First, mathematical modelling of evolutionary processes, such as evolution of primitive replicator populations or unicellular organisms, indicates that only increasing organizational complexity, e.g. emergence of multicellular aggregates, can prevent the collapse of the host-parasite system under the pressure of parasites. Second, comparative genomic analysis reveals numerous cases of recruitment of genes with essential functions in cellular life forms, including those that enable evolutionary transitions.This article is part of the themed issue 'The major synthetic evolutionary transitions'.

  7. Neutrinoless double-β decay and nuclear transition matrix elements

    SciTech Connect

    Rath, P. K.

    2015-10-28

    Within mechanisms involving the light Majorana neutrinos, squark-neutrino, Majorons, sterile neutrinos and heavy Majorana neutrino, nuclear transition matrix elements for the neutrinoless (β{sup −}β{sup −}){sub 0ν} decay of {sup 96}Zr, {sup 100}Mo, {sup 128,130}Te and {sup 150}Nd nuclei are calculated by employing the PHFB approach. Effects due to finite size of nucleons, higher order currents, short range correlations, and deformations of parent as well as daughter nuclei on the calculated matrix elements are estimated. Uncertainties in nuclear transition matrix elements within long-ranged mechanisms but for double Majoron accompanied (β{sup −}β{sup −}ϕϕ){sub 0ν} decay modes are 9%–15%. In the case of short ranged heavy Majorona neutrino exchange mechanism, the maximum uncertainty is about 35%. The maximum systematic error within the mechanism involving the exchange of light Majorana neutrino is about 46%.

  8. Europeana and 3D

    NASA Astrophysics Data System (ADS)

    Pletinckx, D.

    2011-09-01

    The current 3D hype creates a lot of interest in 3D. People go to 3D movies, but are we ready to use 3D in our homes, in our offices, in our communication? Are we ready to deliver real 3D to a general public and use interactive 3D in a meaningful way to enjoy, learn, communicate? The CARARE project is realising this for the moment in the domain of monuments and archaeology, so that real 3D of archaeological sites and European monuments will be available to the general public by 2012. There are several aspects to this endeavour. First of all is the technical aspect of flawlessly delivering 3D content over all platforms and operating systems, without installing software. We have currently a working solution in PDF, but HTML5 will probably be the future. Secondly, there is still little knowledge on how to create 3D learning objects, 3D tourist information or 3D scholarly communication. We are still in a prototype phase when it comes to integrate 3D objects in physical or virtual museums. Nevertheless, Europeana has a tremendous potential as a multi-facetted virtual museum. Finally, 3D has a large potential to act as a hub of information, linking to related 2D imagery, texts, video, sound. We describe how to create such rich, explorable 3D objects that can be used intuitively by the generic Europeana user and what metadata is needed to support the semantic linking.

  9. A comparison of 1D analytical model and 3D finite element analysis with experiments for a rosen-type piezoelectric transformer.

    PubMed

    Boukazouha, F; Poulin-Vittrant, G; Tran-Huu-Hue, L P; Bavencoffe, M; Boubenider, F; Rguiti, M; Lethiecq, M

    2015-07-01

    This article is dedicated to the study of Piezoelectric Transformers (PTs), which offer promising solutions to the increasing need for integrated power electronics modules within autonomous systems. The advantages offered by such transformers include: immunity to electromagnetic disturbances; ease of miniaturisation for example, using conventional micro fabrication processes; and enhanced performance in terms of voltage gain and power efficiency. Central to the adequate description of such transformers is the need for complex analytical modeling tools, especially if one is attempting to include combined contributions due to (i) mechanical phenomena owing to the different propagation modes which differ at the primary and secondary sides of the PT; and (ii) electrical phenomena such as the voltage gain and power efficiency, which depend on the electrical load. The present work demonstrates an original one-dimensional (1D) analytical model, dedicated to a Rosen-type PT and simulation results are successively compared against that of a three-dimensional (3D) Finite Element Analysis (COMSOL Multiphysics software) and experimental results. The Rosen-type PT studied here is based on a single layer soft PZT (P191) with corresponding dimensions 18 mm × 3 mm × 1.5 mm, which operated at the second harmonic of 176 kHz. Detailed simulational and experimental results show that the presented 1D model predicts experimental measurements to within less than 10% error of the voltage gain at the second and third resonance frequency modes. Adjustment of the analytical model parameters is found to decrease errors relative to experimental voltage gain to within 1%, whilst a 2.5% error on the output admittance magnitude at the second resonance mode were obtained. Relying on the unique assumption of one-dimensionality, the present analytical model appears as a useful tool for Rosen-type PT design and behavior understanding.

  10. Preliminary 3-D finite element analyses of the triggering mechanism of an occasional reactivation of a large landslide in stiff clays

    NASA Astrophysics Data System (ADS)

    Lollino, Piernicola; Fazio, Nunzio Luciano; Vennari, Carmela; Parise, Mario

    2015-04-01

    In December 2013 a large landslide occurred along a clay slope located at the south-western outskirts of the Montescaglioso village (Basilicata, Southern Italy) as a consequence of intense and prolonged rainfalls that presumably caused a significant increment of the pore water pressures in the slope. The slope is formed of stiff clays belonging to the formation of the Subappennine Blue Clays, which are over-consolidated and characterized by medium plasticity. According to aerial photos dating back to 1950s, the slope was already affected by previous landslide processes, so that the examined landslide process can be classified as an occasional reactivation according to the well-known classification of Cruden & Varnes (1996). Also, during the last decades several man-made actions in the area resulted in strong changes in the original water surface network that could have played some role in the slope reactivation. Based on displacement data, obtained from a monitoring system installed few days after the phenomenon, and still in function, at present the landslide does not show relevant signs of activity. Preliminary 2-D and 3-D finite element analyses have been carried out to investigate the factors that controlled the mechanism of reactivation of the landslide. The numerical model has been setup based on the available topographical, geological and geomorphological information, the geotechnical properties of the involved soils and the information concerning the piezometric regime in the slope. The results indicate that the mobilized shear strength of the clays ranges between the typical post-peak and residual values for this type of material and confirmed that the strong increment of the pore water pressures in the slope induced by the exceptional rainfalls occurred in the previous days can be identified as the main triggering factor of the reactivation.

  11. Development of a 3D finite element acoustic model to predict the sound reduction index of stud based double-leaf walls

    NASA Astrophysics Data System (ADS)

    Arjunan, A.; Wang, C. J.; Yahiaoui, K.; Mynors, D. J.; Morgan, T.; Nguyen, V. B.; English, M.

    2014-11-01

    Building standards incorporating quantitative acoustical criteria to ensure adequate sound insulation are now being implemented. Engineers are making great efforts to design acoustically efficient double-wall structures. Accordingly, efficient simulation models to predict the acoustic insulation of double-leaf wall structures are needed. This paper presents the development of a numerical tool that can predict the frequency dependent sound reduction index R of stud based double-leaf walls at one-third-octave band frequency range. A fully vibro-acoustic 3D model consisting of two rooms partitioned using a double-leaf wall, considering the structure and acoustic fluid coupling incorporating the existing fluid and structural solvers are presented. The validity of the finite element (FE) model is assessed by comparison with experimental test results carried out in a certified laboratory. Accurate representation of the structural damping matrix to effectively predict the R values are studied. The possibilities of minimising the simulation time using a frequency dependent mesh model was also investigated. The FEA model presented in this work is capable of predicting the weighted sound reduction index Rw along with A-weighted pink noise C and A-weighted urban noise Ctr within an error of 1 dB. The model developed can also be used to analyse the acoustically induced frequency dependent geometrical behaviour of the double-leaf wall components to optimise them for best acoustic performance. The FE modelling procedure reported in this paper can be extended to other building components undergoing fluid-structure interaction (FSI) to evaluate their acoustic insulation.

  12. TH-C-12A-08: New Compact 10 MV S-Band Linear Accelerator: 3D Finite-Element Design and Monte Carlo Dose Simulations

    SciTech Connect

    Baillie, D; St Aubin, J; Fallone, B; Steciw, S

    2014-06-15

    Purpose: To design a new compact S-band linac waveguide capable of producing a 10 MV x-ray beam, while maintaining the length (27.5 cm) of current 6 MV waveguides. This will allow higher x-ray energies to be used in our linac-MRI systems with the same footprint. Methods: Finite element software COMSOL Multiphysics was used to design an accelerator cavity matching one published in an experiment breakdown study, to ensure that our modeled cavities do not exceed the threshold electric fields published. This cavity was used as the basis for designing an accelerator waveguide, where each cavity of the full waveguide was tuned to resonate at 2.997 GHz by adjusting the cavity diameter. The RF field solution within the waveguide was calculated, and together with an electron-gun phase space generated using Opera3D/SCALA, were input into electron tracking software PARMELA to compute the electron phase space striking the x-ray target. This target phase space was then used in BEAM Monte Carlo simulations to generate percent depth doses curves for this new linac, which were then used to re-optimize the waveguide geometry. Results: The shunt impedance, Q-factor, and peak-to-mean electric field ratio were matched to those published for the breakdown study to within 0.1% error. After tuning the full waveguide, the peak surface fields are calculated to be 207 MV/m, 13% below the breakdown threshold, and a d-max depth of 2.42 cm, a D10/20 value of 1.59, compared to 2.45 cm and 1.59, respectively, for the simulated Varian 10 MV linac and brehmsstrahlung production efficiency 20% lower than a simulated Varian 10 MV linac. Conclusion: This work demonstrates the design of a functional 27.5 cm waveguide producing 10 MV photons with characteristics similar to a Varian 10 MV linac.

  13. A 3D finite element-based model order reduction method for parametric resonance and whirling analysis of anisotropic rotor-bearing systems

    NASA Astrophysics Data System (ADS)

    Wang, Shuai; Wang, Yu; Zi, Yanyang; He, Zhengjia

    2015-12-01

    A generalized and efficient model for rotating anisotropic rotor-bearing systems is presented in this paper with full considerations of the system's anisotropy in stiffness, inertia and damping. Based on the 3D finite element model and the model order reduction method, the effects of anisotropy in shaft and bearings on the forced response and whirling of anisotropic rotor-bearing systems are systematically investigated. First, the coefficients of journal bearings are transformed from the fixed frame to the rotating one. Due to the anisotropy in shaft and bearings, the motion is governed by differential equations with periodically time-variant coefficients. Then, a free-interface complex component mode synthesis (CMS) method is employed to generate efficient reduced-order models (ROM) for the periodically time-variant systems. In order to solve the obtained equations, a variant of Hill's method for systems with multiple harmonic excitations is developed. Four dimensionless parameters are defined to quantify the types and levels of anisotropy of bearings. Finally, the effects of the four types of anisotropy on the forced response and whirl orbits are studied. Numerical results show that the anisotropy of bearings in stiffness splits the sole resonant peak into two isolated ones, but the anisotropy of bearings in damping coefficients mainly affect the response amplitudes. Moreover, the whirl orbits become much more complex when the shaft and bearings are both anisotropic. In addition, the cross-coupling stiffness coefficients of bearings significantly affect the dynamic behaviors of the systems and cannot be neglected, though they are often much smaller than the principle stiffness terms.

  14. Modeling slope failure by the 3D discrete element method: A case study of the dip slope at the Huafan University campus in northern Taiwan

    NASA Astrophysics Data System (ADS)

    Tseng, C. H.; Chan, Y. C.; Jeng, C. J.; Hsieh, Y. C.

    2015-12-01

    Slope failure is a widely observed phenomenon in hill and mountainous areas in Taiwan, which is characterized by high erosion rates (up to 60 mm/yr) due to its climatic and geographical conditions. Slope failure events easily occur after intense rainfall, especially resulting from typhoons and accordingly cause a great loss of human lives and property. At the northern end of the Western Foothill belt in northern Taiwan, Huafan University campus (121.692448˚ E, 24.980724˚ N ) is founded on a dip slope, ~20˚ toward southwest, being composed of early Miocene alternations of sandstone and shale. Data from continuous monitoring over the years by means of inclinometers and groundwater gauges reveal that creep of 6-10 mm of the slope occurred when precipitation exceeded 300 mm during typhoons' striking. In addition, extension cracks on the ground are also found within and on the edge of the campus. Furthermore, potential slip surfaces are detected shown by rock cores to exist 10 and 30 m in depth as well. To understand the kinematic behaviors of the rock slope failure beneath the university campus, a 3D discrete element mothed is applied in this study. Results of the modeling indicate that creeping is the primary behavior pattern when the friction coefficient reduces owing to rise of groundwater during rainstorms. However, rapid slip may take place under influences of earthquake with large magnitude. Suggestions for preventing the slope creep are to construct catchpits to drainage runoff and lower the groundwater table and ground anchors through the slip surfaces to stabilize the slide blocks.

  15. Viruses and mobile elements as drivers of evolutionary transitions

    PubMed Central

    2016-01-01

    The history of life is punctuated by evolutionary transitions which engender emergence of new levels of biological organization that involves selection acting at increasingly complex ensembles of biological entities. Major evolutionary transitions include the origin of prokaryotic and then eukaryotic cells, multicellular organisms and eusocial animals. All or nearly all cellular life forms are hosts to diverse selfish genetic elements with various levels of autonomy including plasmids, transposons and viruses. I present evidence that, at least up to and including the origin of multicellularity, evolutionary transitions are driven by the coevolution of hosts with these genetic parasites along with sharing of ‘public goods’. Selfish elements drive evolutionary transitions at two distinct levels. First, mathematical modelling of evolutionary processes, such as evolution of primitive replicator populations or unicellular organisms, indicates that only increasing organizational complexity, e.g. emergence of multicellular aggregates, can prevent the collapse of the host–parasite system under the pressure of parasites. Second, comparative genomic analysis reveals numerous cases of recruitment of genes with essential functions in cellular life forms, including those that enable evolutionary transitions. This article is part of the themed issue ‘The major synthetic evolutionary transitions’. PMID:27431520

  16. Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds.

    PubMed

    Zhang, Wenjing; Truhlar, Donald G; Tang, Mingsheng

    2013-09-10

    One of the greatest challenges for the theoretical study of transition-metal-containing compounds is the treatment of intrinsically multiconfigurational atoms and molecules, which require a multireference (MR) treatment in wave function theory. The accuracy of density functional theory for such systems is still being explored. Here, we continue that exploration by presenting the predictions of 42 exchange-correlation (xc) functionals of 11 types [local spin density approximation (LSDA), generalized gradient approximation (GGA), nonseparable gradient approximation (NGA), global-hybrid GGA, meta-GGA, meta-NGA, global-hybrid meta-GGA, range-separated hybrid GGA, range-separated hybrid meta-GGA, range-separated hybrid meta-NGA, and DFT augmented with molecular mechanics damped dispersion (DFT-D)]. DFT-D is tested both for Grimme's DFT-D3(BJ) model with Becke-Johnson damping and for ωB97X-D, which has the empirical atom-atom dispersion parametrized by Chai and Head-Gordon. The Hartree-Fock (HF) method has also been included because it can be viewed as a functional with 100% HF exchange and no correlation. These methods are tested against a database including 70 first-transition-row (3d) transition-metal-containing molecules (19 single-reference molecules and 51 MR molecules), all of which have estimated experimental uncertainties equal to or less than 2.0 kcal/mol in the heat of formation. We analyze the accuracy in terms of the atomization energy per bond instead of the enthalpy of formation of the molecule because it allows us to test electronic energies without the possibility of cancellation of errors in electronic energies with errors in vibrational energies. All the density functional and HF wave functions have been optimized to a stable solution, in which the spatial symmetry is allowed to be broken to minimize the energy to a stable solution. We find that τ-HCTHhyb has the smallest mean unsigned error (MUE) in average bond energy, in particular 2.5 kcal

  17. SYMBMAT: Symbolic computation of quantum transition matrix elements

    NASA Astrophysics Data System (ADS)

    Ciappina, M. F.; Kirchner, T.

    2012-08-01

    We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subsequent computation of differential cross sections or other observables. One of the main drawbacks in the calculation of transition matrices is the tedious algebraic work required when initial states other than the simple hydrogenic 1s state need to be considered. Using these notebooks the work is dramatically reduced and it is possible to generate exact expressions for a large set of bound states. We present explicit examples of atomic collisions (in First Born Approximation and Distorted Wave Theory) and laser-matter interactions (within the Dipole and Strong Field Approximations and different gauges) using both hydrogenic wavefunctions and Slater-Type Orbitals with arbitrary nlm quantum numbers as initial states. Catalogue identifier: AEMI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 71 628 No. of bytes in distributed program, including test data, etc.: 444 195 Distribution format: tar.gz Programming language: Mathematica Computer: Single machines using Linux or Windows (with cores with any clock speed, cache memory and bits in a word) Operating system: Any OS that supports Mathematica. The notebooks have been tested under Windows and Linux and with versions 6.x, 7.x and 8.x Classification: 2.6 Nature of problem

  18. The Mutual Effect of Reciprocally Moving Geokhod and Geological Environment Studied by the Discrete Element Method in Software PFC3D 5.00

    NASA Astrophysics Data System (ADS)

    Timofeev, V. Yu.; Kust, T. S.; Dronov, A. A.; Beloglazov, I. I.; Ikonnikov, D. A.

    2016-08-01

    A numerical experiment procedure of geokhod traverse in the geological environment, based on software PFC3D 5.00 is presented in the paper; the interpretation of numerical experiment results is provided.

  19. Structural, mechanical and electronic properties of 3d transition metal nitrides in cubic zincblende, rocksalt and cesium chloride structures: a first-principles investigation.

    PubMed

    Liu, Z T Y; Zhou, X; Khare, S V; Gall, D

    2014-01-15

    We report systematic results from ab initio calculations with density functional theory on three cubic structures, zincblende (zb), rocksalt (rs) and cesium chloride (cc), of the ten 3d transition metal nitrides. We computed lattice constants, elastic constants, their derived moduli and ratios that characterize mechanical properties. Experimental measurements exist in the literature of lattice constants for rs-ScN, rs-TiN and rs-VN and of elastic constants for rs-TiN and rs-VN, all of which are in good agreement with our computational results. Similarly, computed Vickers hardness (HV) values for rs-TiN and rs-VN are consistent with earlier experimental results. Several trends were observed in our rich data set of 30 compounds. All nitrides, except for zb-CrN, rs-MnN, rs-FeN, cc-ScN, cc-CrN, cc-NiN and cc-ZnN, were found to be mechanically stable. A clear correlation in the atomic density with the bulk modulus (B) was observed with maximum values of B around FeN, MnN and CrN. The shear modulus, Young's modulus, HV and indicators of brittleness showed similar trends and all showed maxima for cc-VN. The calculated value of HV for cc-VN was about 30 GPa, while the next highest values were for rs-ScN and rs-TiN, about 24 GPa. A relation (H(V) is proportional to θ(D)(2)) between HV and Debye temperature (θD) was investigated and verified for each structure type. A tendency for anti-correlation of the elastic constant C44, which strongly influences stability and hardness, with the number of electronic states around the Fermi energy was observed.

  20. Characterization by combined optical and FT infrared spectra of 3d-transition metal ions doped-bismuth silicate glasses and effects of gamma irradiation.

    PubMed

    ElBatal, F H; Abdelghany, A M; ElBatal, H A

    2014-03-25

    Optical and infrared absorption spectral measurements were carried out for binary bismuth silicate glass and other derived prepared samples with the same composition and containing additional 0.2% of one of 3d transition metal oxides. The same combined spectroscopic properties were also measured after subjecting the prepared glasses to a gamma dose of 8 Mrad. The experimental optical spectra reveal strong UV-near visible absorption bands from the base and extended to all TMs-doped samples and these specific extended and strong UV-near visible absorption bands are related to the contributions of absorption from both trace iron (Fe(3+)) ions present as contaminated impurities within the raw materials and from absorption of main constituent trivalent bismuth (Bi(3+)) ions. The strong UV-near visible absorption bands are observed to suppress any further UV bands from TM ions. The studied glasses show obvious resistant to gamma irradiation and only small changes are observed upon gamma irradiation. This observed shielding behavior is related to the presence of high Bi(3+) ions with heavy mass causing the observed stability of the optical absorption. Infrared absorption spectra of the studied glasses reveal characteristic vibrational bands due to both modes from silicate network and the sharing of Bi-O linkages and the presence of TMs in the doping level (0.2%) causes no distinct changes within the number or position of the vibrational modes. The presence of high Bi2O3 content (70 mol%) appears to cause stability of the structural building units towards gamma irradiation as revealed by FTIR measurements.

  1. Gaussian-2 (G2) theory for third-row elements: A systematic study of the effect of the 3d orbitals

    NASA Astrophysics Data System (ADS)

    Duke, Brian J.; Radom, Leo

    1998-09-01

    The importance of the inclusion of the 3d orbitals on third-row atoms in the correlation space in G2 theory has been systematically examined through calculations on the third-row G2 test set. Compared with standard G2, this G2(d) approach gives better agreement with experiment for the evaluation of ionization energies, a slightly poorer agreement for atomization energies, and much the same agreement for the very small sub-set of electron affinities and proton affinities. Overall, there is only slightly better agreement with experiment. However, when mixing of the 3d orbitals of the third-row atom with valence orbitals on the adjacent atoms is strong, inclusion of the 3d orbitals in the correlation space becomes a prerequisite to obtaining reliable results. Standard G2 theory is unsuitable in these circumstances. Similar conclusions pertain for the more economical G2(MP2)(d) method and for the full G2(QCI)(d) method. Inclusion of the 3d orbitals in the correlation space greatly increases the computer time required for a G2 calculation so some simple additive corrections to the G2 energy to approximate the effect of this inclusion have been investigated. These additivity methods generally underestimate the effect of the 3d orbitals but give reasonable agreement with the full G2(d) calculations in most cases. They cannot be used, however, in situations where the 3d orbital mixing is strong.

  2. Honeycomb Structures of Transition Metal-Group 6A Elements

    NASA Astrophysics Data System (ADS)

    Ataca, Can; Sahin, Hasan; Akturk, Ethem; Ciraci, Salim

    2010-03-01

    In this study, we investigated the structural, electronic, magnetic properties and stability of MoS2 like honeycomb structures, namely MX2 where M is a transition metal atom (Ti, V, Cr, Mn, Fe, Co, Ni, Nb, Mo, W) and two group (X) 6A elements (O, S, Se, Te) in a unit cell, using first-principles density functional theory. The structure consists of three layers, two for group 6A elements and one for the transition metal atom. The stabilities of various new structures are further testified by phonon dispersion analysis. Unlike graphene, some of the new honeycomb structures resulted in magnetic ground states. It is also noted that metallic honeycomb structures also exist.

  3. Calculation of transition matrix elements by nonsingular orbital transformations

    NASA Astrophysics Data System (ADS)

    Kývala, Mojmír

    A general strategy is described for the evaluation of transition matrix elements between pairs of full class CI wave functions built up from mutually nonorthogonal molecular orbitals. A new method is proposed for the counter-transformation of the linear expansion coefficients of a full CI wave function under a nonsingular transformation of the molecular-orbital basis. The method, which consists in a straightforward application of the Cauchy-Binet formula to the definition of a Slater determinant, is shown to be simple and suitable for efficient implementation on current high-performance computers. The new method appears mainly beneficial to the calculation of miscellaneous transition matrix elements among individually optimized CASSCF states and to the re-evaluation of the CASCI expansion coefficients in Slater-determinant bases formed from arbitrarily rotated (e.g., localized or, conversely, delocalized) active molecular orbitals.

  4. Finite element method application for turbulent and transitional flow

    NASA Astrophysics Data System (ADS)

    Sváček, Petr

    2016-03-01

    This paper is interested in numerical simulations of the interaction of the fluid flow with an airfoil. Particularly, the problem of the turbulent flow around the airfoil with elastic support is considered. The main attention is paid to the numerical approximation of the flow problem using the finite element approximations. The laminar - turbulence transition of the flow on the surface airfoil is considered. The chois of the transition model is discussed. The transition model based on the two equation k-ω turbulence model is used. The structure motion is described with the aid of two degrees of freedom. The motion of the computational domain is treated with the aid of the arbitrary Lagrangian-Eulerian method. Numerical results are shown.

  5. 3d-3d correspondence revisited

    NASA Astrophysics Data System (ADS)

    Chung, Hee-Joong; Dimofte, Tudor; Gukov, Sergei; Sułkowski, Piotr

    2016-04-01

    In fivebrane compactifications on 3-manifolds, we point out the importance of all flat connections in the proper definition of the effective 3d {N}=2 theory. The Lagrangians of some theories with the desired properties can be constructed with the help of homological knot invariants that categorify colored Jones polynomials. Higgsing the full 3d theories constructed this way recovers theories found previously by Dimofte-Gaiotto-Gukov. We also consider the cutting and gluing of 3-manifolds along smooth boundaries and the role played by all flat connections in this operation.

  6. 3d-3d correspondence revisited

    DOE PAGES

    Chung, Hee -Joong; Dimofte, Tudor; Gukov, Sergei; Sułkowski, Piotr

    2016-04-21

    In fivebrane compactifications on 3-manifolds, we point out the importance of all flat connections in the proper definition of the effective 3d N = 2 theory. The Lagrangians of some theories with the desired properties can be constructed with the help of homological knot invariants that categorify colored Jones polynomials. Higgsing the full 3d theories constructed this way recovers theories found previously by Dimofte-Gaiotto-Gukov. As a result, we also consider the cutting and gluing of 3-manifolds along smooth boundaries and the role played by all flat connections in this operation.

  7. Deformation of forearcs caused by subduction of aseismic ridges: The role of ridge orientation and convergence direction investigated with 3D finite-element models

    NASA Astrophysics Data System (ADS)

    Zeumann, Stefanie; Hampel, Andrea

    2015-04-01

    Subduction of aseismic oceanic ridges causes considerable deformation of the forearc region. To investigate the role of ridge orientation relative to the margin and convergence direction on the style of forearc deformation, we developed a series of 3D finite-elemente models, in which a rigid oceanic plate carrying the model ridge subducts beneath a deformable forearc wedge. Experiments were carried out for angles of 30°, 60° and 90° between the ridge axis and the trench and for different convergence directions. In the experiments, in which the ridge axis is parallel to the convergence direction, the ridge is stationary; in all other experiments, the ridge migrates along the margin and thus affects different regions of the forearc. Our results show that the ridge indents and uplifts the forearc in all models. For obliquely subducting ridges the displacement and strain fields become highly asymmetric regardless if the ridge is stationary or migrates along the forearc. Only if the ridge is stationary and oriented perpendicular to the margin, the deformation is symmetric relative to the ridge axis. Stationary ridges show uplift only above the ridge tip, whereas a migrating ridge causes a wave of uplift above the leading flank of the ridge followed by subsidence above the trailing flank. Horizontal strain components show domains of both extension and shortening, with extension occurring above the ridge tip and shortening above the ridge flanks. To compare our results with natural case studies, we computed additional models reflecting the setting of the stationary Cocos Ridge subducting beneath southern Costa Rica and of the Nazca Ridge, which migrates along the Peruvian margin. The results of these adjusted models are in good agreement with field observations. For the model of the Cocos Ridge the highest degree of shortening occurs normal to the margin, which coincides with the location of a thrust belt in the forearc of Costa Rica with its maximum shortening inboard

  8. Patient-specific geometrical modeling of orthopedic structures with high efficiency and accuracy for finite element modeling and 3D printing.

    PubMed

    Huang, Huajun; Xiang, Chunling; Zeng, Canjun; Ouyang, Hanbin; Wong, Kelvin Kian Loong; Huang, Wenhua

    2015-12-01

    We improved the geometrical modeling procedure for fast and accurate reconstruction of orthopedic structures. This procedure consists of medical image segmentation, three-dimensional geometrical reconstruction, and assignment of material properties. The patient-specific orthopedic structures reconstructed by this improved procedure can be used in the virtual surgical planning, 3D printing of real orthopedic structures and finite element analysis. A conventional modeling consists of: image segmentation, geometrical reconstruction, mesh generation, and assignment of material properties. The present study modified the conventional method to enhance software operating procedures. Patient's CT images of different bones were acquired and subsequently reconstructed to give models. The reconstruction procedures were three-dimensional image segmentation, modification of the edge length and quantity of meshes, and the assignment of material properties according to the intensity of gravy value. We compared the performance of our procedures to the conventional procedures modeling in terms of software operating time, success rate and mesh quality. Our proposed framework has the following improvements in the geometrical modeling: (1) processing time: (femur: 87.16 ± 5.90 %; pelvis: 80.16 ± 7.67 %; thoracic vertebra: 17.81 ± 4.36 %; P < 0.05); (2) least volume reduction (femur: 0.26 ± 0.06 %; pelvis: 0.70 ± 0.47, thoracic vertebra: 3.70 ± 1.75 %; P < 0.01) and (3) mesh quality in terms of aspect ratio (femur: 8.00 ± 7.38 %; pelvis: 17.70 ± 9.82 %; thoracic vertebra: 13.93 ± 9.79 %; P < 0.05) and maximum angle (femur: 4.90 ± 5.28 %; pelvis: 17.20 ± 19.29 %; thoracic vertebra: 3.86 ± 3.82 %; P < 0.05). Our proposed patient-specific geometrical modeling requires less operating time and workload, but the orthopedic structures were generated at a higher rate of success as compared with the conventional method. It is expected to benefit the surgical planning of orthopedic

  9. SYMBMAT: Symbolic computation of quantum transition matrix elements

    NASA Astrophysics Data System (ADS)

    Ciappina, M. F.; Kirchner, T.

    2012-08-01

    We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subsequent computation of differential cross sections or other observables. One of the main drawbacks in the calculation of transition matrices is the tedious algebraic work required when initial states other than the simple hydrogenic 1s state need to be considered. Using these notebooks the work is dramatically reduced and it is possible to generate exact expressions for a large set of bound states. We present explicit examples of atomic collisions (in First Born Approximation and Distorted Wave Theory) and laser-matter interactions (within the Dipole and Strong Field Approximations and different gauges) using both hydrogenic wavefunctions and Slater-Type Orbitals with arbitrary nlm quantum numbers as initial states. Catalogue identifier: AEMI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 71 628 No. of bytes in distributed program, including test data, etc.: 444 195 Distribution format: tar.gz Programming language: Mathematica Computer: Single machines using Linux or Windows (with cores with any clock speed, cache memory and bits in a word) Operating system: Any OS that supports Mathematica. The notebooks have been tested under Windows and Linux and with versions 6.x, 7.x and 8.x Classification: 2.6 Nature of problem

  10. Synthesis, structure and magnetic properties of low dimensional spin systems in the 3d transition metal oxides and superconductivity in magnesium borate

    NASA Astrophysics Data System (ADS)

    Rogado, Nyrissa S.

    The major part of this thesis deals with the synthesis and magnetic characterization of low dimensional spin systems in the 3d transition metal oxides. Such systems are of interest due to the simplicity of their structures, allowing theoretical modeling of their electronic and magnetic behavior. Exotic properties are also often encountered. Studies involving layered magnetic materials based on triangle lattices, in particular, have resulted in many observations of unusual low temperature spin dynamics, and have presented new challenges for the theoretical understanding of magnetic systems. The magnetic properties of some compounds exhibiting these triangle-based lattices are described here in detail. BaNi2V2O8 is a spin-1 antiferromagnet on a honeycomb net. Susceptibility chi(T), specific heat C(T), and neutron diffraction measurements on this compound reveal the onset of antiferromagnetic (AFM) long-range ordering (LRO) close to 50 K. Diffuse diffraction peaks that are characteristic of two-dimensional (2D) short-range order are also observed up to 100 K. chi(T) of Ba(Ni1-xMgx)2V 2O8 shows the gradual disappearance of LRO with doping. Ni3V2O8, Co3V2O 8, and beta-Cu3V2O8 have spin-1, spin-3/2, and spin-1/2 magnetic lattices that are a new anisotropic variant of the Kagome net, wherein edge-sharing MO6 octahedra form the rises and rungs of a "Kagome staircase". The anisotropy largely relieves the geometric frustration, but results in rich magnetic behavior. Characterization of the magnetization of polycrystalline samples of Ni 3V2O8 and Co3V2O8 reveals that the compounds are ferrimagnetic in character. C(T) show four distinct magnetic phase transitions below 9 K for Ni3V2O 8 and two below 11 K for Co3V2O8. In the case of beta-Cu3V2O8, chi(T) and C(T) show the onset of short-range ordering at approximately 75 K, and a magnetic phase transition with the characteristics of antiferromagnetism at around 29 K. The second part of this thesis describes the bulk synthesis of

  11. Magnetic and structural phase transitions of multiferroic boracites M3B7O13X (M =3 d transition metal Cr-Zn or Mg; X =halogen Cl, Br, I)

    NASA Astrophysics Data System (ADS)

    Schnelle, Walter; Schmid, Hans

    2015-05-01

    The specific heat capacity of mostly single-crystalline samples of 21 boracite compounds M3B7O13X with M a 3 d transition metal (Cr, Mn, Fe, Co, Ni, Cu, Zn) or Mg and X a halogen (Cl, Br, I) is determined. In combination with magnetic susceptibility data the magnetic ordering of the M2 + ions at TN is investigated in detail. The fully ferroelectric/fully ferroelastic structural phase transitions at higher temperatures are measured by differential scanning calorimetry. In the Cr-Br, Cr-I, Cu-Cl, and Cu-Br compounds, previously unknown magnetic phases were found. Magnetic order in the boracites is characterized by the quantum and classical spin states of the M2 + ions, a variable degree of structural distortion, orbital effects, and competing exchange interactions. The Cu-Cl, Cu-Br, and Ni-Cl boracites exhibit broad maxima of magnetic specific heat and of magnetic susceptibility above TN caused by low-dimensional or frustrated magnetic interactions. Co boracites display additional broad anomalies below TN originating from continuous spin reorientations and effective S =1 /2 ground states. Indications for spin reorientations are also observed for Fe boracites. New phases appear in high magnetic fields for some Co and Fe boracites, which is not the case for the Mn compounds. Stronger magnetic frustration is deduced for the cubic Cr compounds. For the latter compounds and Ni-I boracite magnetostructural phase transitions are observed.

  12. 3D and Education

    NASA Astrophysics Data System (ADS)

    Meulien Ohlmann, Odile

    2013-02-01

    Today the industry offers a chain of 3D products. Learning to "read" and to "create in 3D" becomes an issue of education of primary importance. 25 years professional experience in France, the United States and Germany, Odile Meulien set up a personal method of initiation to 3D creation that entails the spatial/temporal experience of the holographic visual. She will present some different tools and techniques used for this learning, their advantages and disadvantages, programs and issues of educational policies, constraints and expectations related to the development of new techniques for 3D imaging. Although the creation of display holograms is very much reduced compared to the creation of the 90ies, the holographic concept is spreading in all scientific, social, and artistic activities of our present time. She will also raise many questions: What means 3D? Is it communication? Is it perception? How the seeing and none seeing is interferes? What else has to be taken in consideration to communicate in 3D? How to handle the non visible relations of moving objects with subjects? Does this transform our model of exchange with others? What kind of interaction this has with our everyday life? Then come more practical questions: How to learn creating 3D visualization, to learn 3D grammar, 3D language, 3D thinking? What for? At what level? In which matter? for whom?

  13. 3D-Printed Microfluidics.

    PubMed

    Au, Anthony K; Huynh, Wilson; Horowitz, Lisa F; Folch, Albert

    2016-03-14

    The advent of soft lithography allowed for an unprecedented expansion in the field of microfluidics. However, the vast majority of PDMS microfluidic devices are still made with extensive manual labor, are tethered to bulky control systems, and have cumbersome user interfaces, which all render commercialization difficult. On the other hand, 3D printing has begun to embrace the range of sizes and materials that appeal to the developers of microfluidic devices. Prior to fabrication, a design is digitally built as a detailed 3D CAD file. The design can be assembled in modules by remotely collaborating teams, and its mechanical and fluidic behavior can be simulated using finite-element modeling. As structures are created by adding materials without the need for etching or dissolution, processing is environmentally friendly and economically efficient. We predict that in the next few years, 3D printing will replace most PDMS and plastic molding techniques in academia.

  14. Transition Metals Catalyzed Element-Cyano Bonds Activations

    PubMed Central

    Wang, Rui; Falck, John R.

    2014-01-01

    Cyano group as a versatile functionalized intermediate has been explored for several decades, as it readily transfers to many useful functionalization groups such as amine, amide, acid, etc., which make it possess high popularization and use value in organic synthesis. Reactions involved with element-cyano bond cleavage can provide not only a new cyano group but also a freshly functionalized skeleton in one-pot, consequently making it of high importance. The highlights reviewed herein include H-CN, Si-CN, C-CN, B-CN, Sn-CN, Ge-CN, S-CN, Halo-CN, N-CN, and O-CN bonds cleavages and will summarize progress in such an important research area. This review article will focus on transition metal catalyzed reactions involving element-cyano bond activation. PMID:25558119

  15. Excitation-energy dependence of the resonant Auger transitions to the 4p{sup 4}({sup 1}D)np (n=5,6) states across the 3d{sub 3/2}{sup -1}5p and 3d{sub 5/2}{sup -1}6p resonances in Kr

    SciTech Connect

    Sankari, A.; Alitalo, S.; Nikkinen, J.; Kivimaeki, A.; Aksela, S.; Aksela, H.; Fritzsche, S.

    2007-08-15

    The energy dependencies of the intensities and angular distribution parameters {beta} of the resonant Auger final states 4p{sup 4}({sup 1}D)np (n=5,6) of Kr were determined experimentally in the excitation-energy region of the overlapping 3d{sub 3/2}{sup -1}5p and 3d{sub 5/2}{sup -1}6p resonances. The experimental results were compared with the outcome of multiconfiguration Dirac-Fock calculations. Combining experimental and calculated results allowed us to study interference effects between the direct and several resonant channels that populate the 4p{sup 4}({sup 1}D)np states. The inclusion of the direct channel was crucial in order to reproduce the observed energy behavior of the angular distribution parameters. It was also important to take into account experimentally observed shake transitions.

  16. Layered nano-gratings by electron beam writing to form 3-level diffractive optical elements for 3D phase-offset holographic lithography.

    PubMed

    Yuan, Liang Leon; Herman, Peter R

    2015-12-21

    A multi-level nanophotonic structure is a major goal in providing advanced optical functionalities as found in photonic crystals and metamaterials. A three-level nano-grating phase mask has been fabricated in an electron-beam resist (ma-N) to meet the requirement of holographic generation of a diamond-like 3D nanostructure in photoresist by a single exposure step. A 2D mask with 600 nm periodicity is presented for generating first order diffracted beams with a preferred π/2 phase shift on the X- and Y-axes and with sufficient 1(st) order diffraction efficiency of 3.5% at 800 nm wavelength for creating a 3D periodic nanostructure in SU-8 photoresist. The resulting 3D structure is anticipated to provide an 8% complete photonic band gap (PBG) upon silicon inversion. A thin SiO2 layer was used to isolate the grating layers and multiple spin-coating steps served to planarize the final resist layer. A reversible soft coating (aquaSAVE) was introduced to enable SEM inspection and verification of each insulating grating layer. This e-beam lithographic method is extensible to assembling multiple layers of a nanophotonic structure.

  17. 3D Imaging.

    ERIC Educational Resources Information Center

    Hastings, S. K.

    2002-01-01

    Discusses 3 D imaging as it relates to digital representations in virtual library collections. Highlights include X-ray computed tomography (X-ray CT); the National Science Foundation (NSF) Digital Library Initiatives; output peripherals; image retrieval systems, including metadata; and applications of 3 D imaging for libraries and museums. (LRW)

  18. Speaking Volumes About 3-D

    NASA Technical Reports Server (NTRS)

    2002-01-01

    In 1999, Genex submitted a proposal to Stennis Space Center for a volumetric 3-D display technique that would provide multiple users with a 360-degree perspective to simultaneously view and analyze 3-D data. The futuristic capabilities of the VolumeViewer(R) have offered tremendous benefits to commercial users in the fields of medicine and surgery, air traffic control, pilot training and education, computer-aided design/computer-aided manufacturing, and military/battlefield management. The technology has also helped NASA to better analyze and assess the various data collected by its satellite and spacecraft sensors. Genex capitalized on its success with Stennis by introducing two separate products to the commercial market that incorporate key elements of the 3-D display technology designed under an SBIR contract. The company Rainbow 3D(R) imaging camera is a novel, three-dimensional surface profile measurement system that can obtain a full-frame 3-D image in less than 1 second. The third product is the 360-degree OmniEye(R) video system. Ideal for intrusion detection, surveillance, and situation management, this unique camera system offers a continuous, panoramic view of a scene in real time.

  19. Contrasting fluvial styles across the mid-Pleistocene climate transition in the northern shelf of the South China Sea: Evidence from 3D seismic data

    NASA Astrophysics Data System (ADS)

    Zhuo, Haiteng; Wang, Yingmin; Shi, Hesheng; He, Min; Chen, Weitao; Li, Hua; Wang, Ying; Yan, Weiyao

    2015-12-01

    Multiple successions of buried fluvial channel systems were identified in the Quaternary section of the mid-shelf region of the northern South China Sea, providing a new case study for understanding the interplay between sea level variations and climate change. Using three commercial 3D seismic surveys, accompanied by several 2D lines and a few shallow boreholes, the sequence stratigraphy, seismic geomorphology and stratal architecture of these fluvial channels were carefully investigated. Based on their origin, dimensions, planform geometries and infill architectures, six classes of channel systems, from Class 1 to Class 6, were recognized within five sequences of Quaternary section (SQ1 to SQ5). Three types of fluvial systems among them are incised in their nature, including the trunk incised valleys (Class 1), medium incised valleys (Class 2) and incised tributaries (Class 3). The other three types are unincised, which comprise the trunk channels (Class 4), lateral migrating channels (Class 5) and the stable channels (Class 6). The trunk channels and/or the major valleys that contain braided channels at their base are hypothesized to be a product of deposition from the "big rivers" that have puzzled the sedimentologists for the last decade, providing evidence for the existence of such rivers in the ancient record. Absolute age dates from a few shallow boreholes indicate that the landscapes that were associated with these fluvial systems changed significantly near the completion of the mid-Pleistocene climate transition (MPT), which approximately corresponds to horizon SB2 with an age of ˜0.6 Ma BP. Below SB2, the Early Pleistocene sequence (SQ1) is dominated by a range of different types of unincised fluvial systems. Evidence of incised valleys is absent in SQ1. In contrast, extensive fluvial incision occurred in the successions above horizon SB2 (within SQ2-SQ5). Although recent studies call for increased incision being a product of climate-controlled increase

  20. A Kagomé layer-based 3D Mn(II) framework showing coexistence of spin-canting, spin-frustration, field-induced metamagnetic and spin-flop transitions.

    PubMed

    Yang, En-Cui; Liu, Zhong-Yi; Li, Ya-Ling; Wang, Jing-Yi; Zhao, Xiao-Jun

    2011-09-14

    A novel 3D Mn(II) coordination framework with Kagomé sublattice, [Mn(3)(py)(2)(nip)(2)](n) (py(-) = 2-((1H-tetrazol-5-yl)methyl)pyridine and nip(2-) = 5-nitroisophathalate), was in situ solvothermally synthesized and shows the coexistence of spin-canting, spin-frustration as well as field-induced metamagnetic and spin-flop transitions at 2.9 K.

  1. From 3D view to 3D print

    NASA Astrophysics Data System (ADS)

    Dima, M.; Farisato, G.; Bergomi, M.; Viotto, V.; Magrin, D.; Greggio, D.; Farinato, J.; Marafatto, L.; Ragazzoni, R.; Piazza, D.

    2014-08-01

    In the last few years 3D printing is getting more and more popular and used in many fields going from manufacturing to industrial design, architecture, medical support and aerospace. 3D printing is an evolution of bi-dimensional printing, which allows to obtain a solid object from a 3D model, realized with a 3D modelling software. The final product is obtained using an additive process, in which successive layers of material are laid down one over the other. A 3D printer allows to realize, in a simple way, very complex shapes, which would be quite difficult to be produced with dedicated conventional facilities. Thanks to the fact that the 3D printing is obtained superposing one layer to the others, it doesn't need any particular work flow and it is sufficient to simply draw the model and send it to print. Many different kinds of 3D printers exist based on the technology and material used for layer deposition. A common material used by the toner is ABS plastics, which is a light and rigid thermoplastic polymer, whose peculiar mechanical properties make it diffusely used in several fields, like pipes production and cars interiors manufacturing. I used this technology to create a 1:1 scale model of the telescope which is the hardware core of the space small mission CHEOPS (CHaracterising ExOPlanets Satellite) by ESA, which aims to characterize EXOplanets via transits observations. The telescope has a Ritchey-Chrétien configuration with a 30cm aperture and the launch is foreseen in 2017. In this paper, I present the different phases for the realization of such a model, focusing onto pros and cons of this kind of technology. For example, because of the finite printable volume (10×10×12 inches in the x, y and z directions respectively), it has been necessary to split the largest parts of the instrument in smaller components to be then reassembled and post-processed. A further issue is the resolution of the printed material, which is expressed in terms of layers

  2. 3D mechanical analysis of aeronautical plain bearings: Validation of a finite element model from measurement of displacement fields by digital volume correlation and optical scanning tomography

    NASA Astrophysics Data System (ADS)

    Germaneau, A.; Peyruseigt, F.; Mistou, S.; Doumalin, P.; Dupré, J.-C.

    2010-06-01

    On Airbus aircraft, spherical plain bearings are used on many components; in particular to link engine to pylon or pylon to wing. Design of bearings is based on contact pressure distribution on spherical surfaces. To determine this distribution, a 3D analysis of the mechanical behaviour of aeronautical plain bearing is presented in this paper. A numerical model has been built and validated from a comparison with 3D experimental measurements of kinematic components. For that, digital volume correlation (DVC) coupled with optical scanning tomography (OST) is employed to study the mechanical response of a plain bearing model made in epoxy resin. Experimental results have been compared with the ones obtained from the simulated model. This comparison enables us to study the influence of various boundary conditions to build the FE model. Some factors have been highlighted like the fitting behaviour which can radically change contact pressure distribution. This work shows the contribution of a representative mechanical environment to study precisely mechanical response of aeronautical plain bearings.

  3. Explicit 3-D Hydrodynamic FEM Program

    2000-11-07

    DYNA3D is a nonlinear explicit finite element code for analyzing 3-D structures and solid continuum. The code is vectorized and available on several computer platforms. The element library includes continuum, shell, beam, truss and spring/damper elements to allow maximum flexibility in modeling physical problems. Many materials are available to represent a wide range of material behavior, including elasticity, plasticity, composites, thermal effects and rate dependence. In addition, DYNA3D has a sophisticated contact interface capability, includingmore » frictional sliding, single surface contact and automatic contact generation.« less

  4. Static & Dynamic Response of 3D Solids

    1996-07-15

    NIKE3D is a large deformations 3D finite element code used to obtain the resulting displacements and stresses from multi-body static and dynamic structural thermo-mechanics problems with sliding interfaces. Many nonlinear and temperature dependent constitutive models are available.

  5. 3D Printable Graphene Composite.

    PubMed

    Wei, Xiaojun; Li, Dong; Jiang, Wei; Gu, Zheming; Wang, Xiaojuan; Zhang, Zengxing; Sun, Zhengzong

    2015-07-08

    In human being's history, both the Iron Age and Silicon Age thrived after a matured massive processing technology was developed. Graphene is the most recent superior material which could potentially initialize another new material Age. However, while being exploited to its full extent, conventional processing methods fail to provide a link to today's personalization tide. New technology should be ushered in. Three-dimensional (3D) printing fills the missing linkage between graphene materials and the digital mainstream. Their alliance could generate additional stream to push the graphene revolution into a new phase. Here we demonstrate for the first time, a graphene composite, with a graphene loading up to 5.6 wt%, can be 3D printable into computer-designed models. The composite's linear thermal coefficient is below 75 ppm·°C(-1) from room temperature to its glass transition temperature (Tg), which is crucial to build minute thermal stress during the printing process.

  6. Experimental investigation of off-stoichiometry and 3d transition metal (Mn, Ni, Cu)-substitution in single-crystalline FePt thin films

    NASA Astrophysics Data System (ADS)

    Ono, Takuya; Nakata, Hitoshi; Moriya, Tomohiro; Kikuchi, Nobuaki; Okamoto, Satoshi; Kitakami, Osamu; Shimatsu, Takehito

    2016-05-01

    In L10 (fct)-FePt thin films, both tuning Fe and Pt concentrations and substitution with third-metal were studied for magnetic characteristic optimization. We investigated single-crystalline FePt-X (X = Mn, Ni, Cu) thin films grown epitaxially on MgO(001) substrates at a substrate temperature of 350 °C by changing Fe, Pt, and X contents, and explored the effects of off-stoichiometry and 3d-metal-substitution. The magnetic moment per atom (m) of FePt-X films as a function of the effective number of valence electrons (neff) in 3d metal sites follows the Slater-Pauling-type trend, by which m decreases by the neff deviation from neff = 8, independently of the X metal and the Pt concentration. The magnetic anisotropy (Ku) exhibits neff dependence similar to m. This trend was almost independent of the Pt concentration after compensation using the theoretical prediction on the relation between Ku and Fe/Pt concentrations. Such a trend has been proved for stoichiometric FePt-X films, but it was clarified as robust against off-stoichiometry. The compensated Ku ( Ku comp ) of FePt-Mn and FePt-Cu followed a similar trend to that predicted by the rigid-band model, although the Ku comp of the FePt-Mn thin films dropped more rapidly than the rigid band calculation. However, it followed the recent first-principles calculation.

  7. Quantitative 3-D Elemental Mapping by LA-ICP-MS of a Basaltic Clast from the Hanford 300 Area, Washington, USA

    SciTech Connect

    Sheng, Peng; Hu, Qinhong; Ewing, Robert P.; Liu, Chongxuan; Zachara, John M.

    2012-03-01

    Laser ablation with inductively coupled plasma-mass spectrometry (LA-ICP-MS) was used to measure elemental concentrations at the 100 {micro}m scale in a 3-dimensional manner in a basalt sample collected from the Hanford 300 Area in south-central Washington State. A modified calibration method was developed to quantify the LA-ICP-MS signal response using a constant-sum mass fraction of eight major elements; the method produced reasonable concentration measurements for both major and trace elements when compared to a standard basalt sample with known concentrations. 3-dimensional maps (stacked 2-D contour layers, each measuring 2100 {micro}m x 2100 {micro}m) show relatively uniform concentration with depth for intrinsic elements such as Si, Na, and Sr. However, U and Cu accumulation were observed near the rock surface, consistent with the site's release history of these pollutants. U and Cu show substantial heterogeneity in their concentration distributions in horizontal slices, while the intrinsic elements are essentially uniformly distributed. From measured U concentrations of this work and reported mass fractions, cobbles and gravels were estimated to contain from 0.6% to 7.5% of the contaminant U, implicating the coarse fraction as a long-term release source.

  8. Form finding and analysis of extensible membranes attached to 2-D and 3-D frames intended for micro air vehicles via experimentally validated finite element methods

    NASA Astrophysics Data System (ADS)

    Abudaram, Yaakov Jack

    This work is concerned with a new method to apply consistent and known pretension to silicone rubber membranes intended for micro air vehicles as well as an understanding in the science of developed pre-tension in membranes constrained by 2- D and 3-D frames and structures. Pre-tension has a marked effect on the static and dynamic response of membrane wings and controls the overall deflections, as such control and measurement of the membrane pre-tension is important. Two different 2-D frame geometries were fabricated to evaluate the technique. For open-cell frames, the pretension was not uniform, whereas it was for closed-cell frames. Results show developed full-field stress and strain fields as a function of membrane attachment temperature and frame geometry along with experimental iterations to prove repeatability. The membranes can be stretched to a specific pretension according to the temperature at which it adheres to frames. Strain fields in membranes attached to 3-D frames at various temperatures are modeled through FEA utilizing Abaqus to be able to predict the developed membrane deformations, stresses, and strains. Rigid frames with various curvatures are built via appropriate molds and then adhered to silicone rubber membranes and elevated to various temperatures to achieve different pre-strains for experimental validation. Additional experiments are conducted for more complex frame geometries involving both convex and concave topologies embedded within frames. Results are then compared with the Abaqus outputs to validate the accuracy of the FEA model. Highly compliant wings have been used for MAV platforms, where the wing structure is determined by some combination of carbon fiber composites and a membrane skin, adhered in between the layers of composite material. Another new technique of attaching membranes firmly on wing structures is introduced, which involves the application of a technology known as corona treatment coupled with another method of

  9. Radiochromic 3D Detectors

    NASA Astrophysics Data System (ADS)

    Oldham, Mark

    2015-01-01

    Radiochromic materials exhibit a colour change when exposed to ionising radiation. Radiochromic film has been used for clinical dosimetry for many years and increasingly so recently, as films of higher sensitivities have become available. The two principle advantages of radiochromic dosimetry include greater tissue equivalence (radiologically) and the lack of requirement for development of the colour change. In a radiochromic material, the colour change arises direct from ionising interactions affecting dye molecules, without requiring any latent chemical, optical or thermal development, with important implications for increased accuracy and convenience. It is only relatively recently however, that 3D radiochromic dosimetry has become possible. In this article we review recent developments and the current state-of-the-art of 3D radiochromic dosimetry, and the potential for a more comprehensive solution for the verification of complex radiation therapy treatments, and 3D dose measurement in general.

  10. 3-D Seismic Interpretation

    NASA Astrophysics Data System (ADS)

    Moore, Gregory F.

    2009-05-01

    This volume is a brief introduction aimed at those who wish to gain a basic and relatively quick understanding of the interpretation of three-dimensional (3-D) seismic reflection data. The book is well written, clearly illustrated, and easy to follow. Enough elementary mathematics are presented for a basic understanding of seismic methods, but more complex mathematical derivations are avoided. References are listed for readers interested in more advanced explanations. After a brief introduction, the book logically begins with a succinct chapter on modern 3-D seismic data acquisition and processing. Standard 3-D acquisition methods are presented, and an appendix expands on more recent acquisition techniques, such as multiple-azimuth and wide-azimuth acquisition. Although this chapter covers the basics of standard time processing quite well, there is only a single sentence about prestack depth imaging, and anisotropic processing is not mentioned at all, even though both techniques are now becoming standard.

  11. Bootstrapping 3D fermions

    DOE PAGES

    Iliesiu, Luca; Kos, Filip; Poland, David; Pufu, Silviu S.; Simmons-Duffin, David; Yacoby, Ran

    2016-03-17

    We study the conformal bootstrap for a 4-point function of fermions <ψψψψ> in 3D. We first introduce an embedding formalism for 3D spinors and compute the conformal blocks appearing in fermion 4-point functions. Using these results, we find general bounds on the dimensions of operators appearing in the ψ × ψ OPE, and also on the central charge CT. We observe features in our bounds that coincide with scaling dimensions in the GrossNeveu models at large N. Finally, we also speculate that other features could coincide with a fermionic CFT containing no relevant scalar operators.

  12. Synchrotron X-ray 2D and 3D Elemental Imaging of CdSe/ZnS Quantum dot Nanoparticles in Daphnia Magna

    SciTech Connect

    Jackson, B.; Pace, H; Lanzirotti, A; Smith, R; Ranville, J

    2009-01-01

    The potential toxicity of nanoparticles to aquatic organisms is of interest given that increased commercialization will inevitably lead to some instances of inadvertent environmental exposures. Cadmium selenide quantum dots (QDs) capped with zinc sulfide are used in the semiconductor industry and in cellular imaging. Their small size (<10 nm) suggests that they may be readily assimilated by exposed organisms. We exposed Daphnia magna to both red and green QDs and used synchrotron X-ray fluorescence to study the distribution of Zn and Se in the organism over a time period of 36 h. The QDs appeared to be confined to the gut, and there was no evidence of further assimilation into the organism. Zinc and Se fluorescence signals were highly correlated, suggesting that the QDs had not dissolved to any extent. There was no apparent difference between red or green QDs, i.e., there was no effect of QD size. 3D tomography confirmed that the QDs were exclusively in the gut area of the organism. It is possible that the QDs aggregated and were therefore too large to cross the gut wall.

  13. Numerical Analysis of Three-Dimensional Cervical Behaviors in Posterior-Oblique Car Collisions Using 3-D Human Whole Body Finite Element Model

    NASA Astrophysics Data System (ADS)

    Kang, Yu-Bong; Jung, Duk-Young; Tanaka, Masatoshi; Yoshino, Nobuyuki; Tsutsumi, Sadami; Ikeuchi, Ken

    Whiplash injuries are most common disorders in rear-end car accidents, while the injury mechanism is yet unknown. Many numerical and experimental approaches have conducted to investigate the cervical behaviors with solely two-dimensional analyses in the sagittal plane. In real accidents, however, as impacts may affect several directions, the cervical behaviors should be evaluated three-dimensionally. Therefore, we evaluated the cervical behaviors under assumption of the posterior-oblique impacts depending on the impact angles with 3-D FE analysis. In addition, we analyzed the stresses occurred in the facet joints considering the relationship with a whiplash disorders. The cervical behaviors showed complex motion combined with axial torsion and lateral bending. The bending angle peaked in the impact at the angle of 15°, and the peak compressive and shear stress on the facet cartilage at C6-C7 increased by 11% and 14%. In the impact at the angle of 30°, the torsion angle peaked at C2-C3, the peak shear stress in the facet cartilage increased by 27%. It showed that the torsion and lateral bending affected the cervical behaviors, and caused the increase of peak stresses on the soft tissues. It is assumed as one of important causes of whiplash injury.

  14. Venus in 3D

    NASA Astrophysics Data System (ADS)

    Plaut, J. J.

    1993-08-01

    Stereographic images of the surface of Venus which enable geologists to reconstruct the details of the planet's evolution are discussed. The 120-meter resolution of these 3D images make it possible to construct digital topographic maps from which precise measurements can be made of the heights, depths, slopes, and volumes of geologic structures.

  15. 3D reservoir visualization

    SciTech Connect

    Van, B.T.; Pajon, J.L.; Joseph, P. )

    1991-11-01

    This paper shows how some simple 3D computer graphics tools can be combined to provide efficient software for visualizing and analyzing data obtained from reservoir simulators and geological simulations. The animation and interactive capabilities of the software quickly provide a deep understanding of the fluid-flow behavior and an accurate idea of the internal architecture of a reservoir.

  16. Effect of Implant Height Differences on Different Attachment Types and Peri-Implant Bone in Mandibular Two-Implant Overdentures: 3D Finite Element Study.

    PubMed

    Ozan, Oguz; Ramoglu, Serhat

    2015-06-01

    Implant-supported overdentures with self-aligning attachment systems are preferred to improve the stability and retention of complete dentures. The positioning of the implant attachments is a very important aspect of two-implant overdentures in obtaining better stress distribution. Therefore, the objective of this study was to compare two different attachment systems in a two-implant overdenture by evaluating the stress distributions in peri-implant bone and stresses on the attachments with positioning at different height levels using the 3D FEA method. Six models with ball attachments and 6 models with locator attachments-totaling 12 models (including 2 controls)-with the left implant positioned unilaterally at different height levels were subjected to 3 loading conditions (anterior, right posterior, and left posterior). Data for Von Misses stresses were produced numerically, color coded, and compared among the models for attachments and peri-implant cortical bone. The configurations in which implants presented 3 mm height differences in the bone level showed the most successful results in the peri-implant bone. When stresses on the attachments were compared, greater stress values were obtained from the ball attachments. As a conclusion, the configurations with a considerable (3 mm) height difference between quadrants of the mandible in the anterior segment showed the most successful results in the peri-implant bone. On the contrary, peak stress values around the implant observed from the models with less (1 mm) bone height difference may require leveling of the bone during surgery. However, these findings should be corroborated with clinical studies.

  17. A stabilized mixed finite element method for shear-rate dependent non-Newtonian fluids: 3D benchmark problems and application to blood flow in bifurcating arteries

    NASA Astrophysics Data System (ADS)

    Kwack, JaeHyuk; Masud, Arif

    2014-04-01

    This paper presents a stabilized mixed finite element method for shear-rate dependent fluids. The nonlinear viscosity field is a function of the shear-rate and varies uniformly in space and in time. The stabilized form is developed via application of Variational Multiscale (VMS) framework to the underlying generalized Navier-Stokes equation. Linear and quadratic tetrahedral and hexahedral elements are employed with equal-order interpolations for the velocity and pressure fields. A variety of benchmark problems are solved to assess the stability and accuracy properties of the resulting method. The method is then applied to non-Newtonian shear-rate dependent flows in bifurcating artery geometry, and significant non-Newtonian fluid effects are observed. A comparative study of the proposed method shows that the additional computational costs due to the nonlinear shear-rate dependent viscosity are only ten percent more than the computational cost for a Newtonian model.

  18. Energetic evaluation of possible interstitial compound formation of BaSi2 with 2p-, 3s-, and 3d-elements using first-principle calculations

    NASA Astrophysics Data System (ADS)

    Imai, Yoji; Sohma, Mitsugu; Suemasu, Takashi

    2015-07-01

    The energy changes in the formation of interstitially doped BaSi2, caused by doping with Na, Mg, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, B, C, N, O, F, and Ne, are calculated using the Perdew-Wang generalized gradient approximations of the density functional theory. It is predicted that the majority of the elements, apart from Na, Mg, Zn, and Ne, are capable of forming interstitially doped compounds with BaSi2, if these elements are provided as an isolated atom. However, the energetic stabilities of the standard states of these elements (metals, diatomic gases, etc.) exceed the energy gain accompanying the formation of the interstitial compounds and, therefore, the conventional diffusion method using metals or gaseous source materials cannot produce the interstitial compounds. From the energetic perspective, B, C, N, O, and F appear to be favorably inserted into the BaSi2 lattice, but the observed behavior of B-implanted BaSi2 suggests that substitution of B for Si may occur.

  19. Superplastic forming using NIKE3D

    SciTech Connect

    Puso, M.

    1996-12-04

    The superplastic forming process requires careful control of strain rates in order to avoid strain localizations. A load scheduler was developed and implemented into the nonlinear finite element code NIKE3D to provide strain rate control during forming simulation and process schedule output. Often the sheets being formed in SPF are very thin such that less expensive membrane elements can be used as opposed to shell elements. A large strain membrane element was implemented into NIKE3D to assist in SPF process modeling.

  20. Specific features of insulator-metal transitions under high pressure in crystals with spin crossovers of 3d ions in tetrahedral environment

    SciTech Connect

    Lobach, K. A. Ovchinnikov, S. G.; Ovchinnikova, T. M.

    2015-01-15

    For Mott insulators with tetrahedral environment, the effective Hubbard parameter U{sub eff} is obtained as a function of pressure. This function is not universal. For crystals with d{sup 5} configuration, the spin crossover suppresses electron correlations, while for d{sup 4} configurations, the parameter U{sub eff} increases after a spin crossover. For d{sup 2} and d{sup 7} configurations, U{sub eff} increases with pressure in the high-spin (HS) state and is saturated after the spin crossover. Characteristic features of the insulator-metal transition are considered as pressure increases; it is shown that there may exist cascades of several transitions for various configurations.

  1. On 3d bonding in the transition metal trimers - The electronic structure of equilateral triangle Ca3, Sc3, Sc3(+), and Ti3(+)

    NASA Technical Reports Server (NTRS)

    Walch, S. P.; Bauschlicher, C. W., Jr.

    1985-01-01

    It is pointed out that transition metals and transition metal (TM) compounds are currently of considerable interest because of their relevance to catalysis and to materials science problems such as hydrogen embrittlement and crack propagation in metals. The present paper is concerned with complete active space Self-Consistent Field (SCF) externally contracted configuration interaction (CASSCF/CCI) calculations for the low-lying states of Sc3 and Sc3(+). A comparison is conducted regarding the bonding in the Ca3, Sc3, and Cu3 molecules. This comparison makes it possible to predict general trends for the TM trimers. Attention is given to the qualitative features of the bonding in the TM trimers, the basis sets and other technical details of the calculations, the calculated results for Sc3 and Sc3(+), and conclusions from this work.

  2. DYNA3D. Explicit 3-d Hydrodynamic FEM Program

    SciTech Connect

    Whirley, R.G.; Englemann, B.E. )

    1993-11-30

    DYNA3D is an explicit, three-dimensional, finite element program for analyzing the large deformation dynamic response of inelastic solids and structures. DYNA3D contains 30 material models and 10 equations of state (EOS) to cover a wide range of material behavior. The material models implemented are: elastic, orthotropic elastic, kinematic/isotropic plasticity, thermoelastoplastic, soil and crushable foam, linear viscoelastic, Blatz-Ko rubber, high explosive burn, hydrodynamic without deviatoric stresses, elastoplastic hydrodynamic, temperature-dependent elastoplastic, isotropic elastoplastic, isotropic elastoplastic with failure, soil and crushable foam with failure, Johnson/Cook plasticity model, pseudo TENSOR geological model, elastoplastic with fracture, power law isotropic plasticity, strain rate dependent plasticity, rigid, thermal orthotropic, composite damage model, thermal orthotropic with 12 curves, piecewise linear isotropic plasticity, inviscid two invariant geologic cap, orthotropic crushable model, Moonsy-Rivlin rubber, resultant plasticity, closed form update shell plasticity, and Frazer-Nash rubber model. The hydrodynamic material models determine only the deviatoric stresses. Pressure is determined by one of 10 equations of state including linear polynomial, JWL high explosive, Sack Tuesday high explosive, Gruneisen, ratio of polynomials, linear polynomial with energy deposition, ignition and growth of reaction in HE, tabulated compaction, tabulated, and TENSOR pore collapse. DYNA3D generates three binary output databases. One contains information for complete states at infrequent intervals; 50 to 100 states is typical. The second contains information for a subset of nodes and elements at frequent intervals; 1,000 to 10,000 states is typical. The last contains interface data for contact surfaces.

  3. 3D rapid mapping

    NASA Astrophysics Data System (ADS)

    Isaksson, Folke; Borg, Johan; Haglund, Leif

    2008-04-01

    In this paper the performance of passive range measurement imaging using stereo technique in real time applications is described. Stereo vision uses multiple images to get depth resolution in a similar way as Synthetic Aperture Radar (SAR) uses multiple measurements to obtain better spatial resolution. This technique has been used in photogrammetry for a long time but it will be shown that it is now possible to do the calculations, with carefully designed image processing algorithms, in e.g. a PC in real time. In order to get high resolution and quantitative data in the stereo estimation a mathematical camera model is used. The parameters to the camera model are settled in a calibration rig or in the case of a moving camera the scene itself can be used for calibration of most of the parameters. After calibration an ordinary TV camera has an angular resolution like a theodolite, but to a much lower price. The paper will present results from high resolution 3D imagery from air to ground. The 3D-results from stereo calculation of image pairs are stitched together into a large database to form a 3D-model of the area covered.

  4. 3-D thermal analysis using finite difference technique with finite element model for improved design of components of rocket engine turbomachines for Space Shuttle Main Engine SSME

    NASA Technical Reports Server (NTRS)

    Sohn, Kiho D.; Ip, Shek-Se P.

    1988-01-01

    Three-dimensional finite element models were generated and transferred into three-dimensional finite difference models to perform transient thermal analyses for the SSME high pressure fuel turbopump's first stage nozzles and rotor blades. STANCOOL was chosen to calculate the heat transfer characteristics (HTCs) around the airfoils, and endwall effects were included at the intersections of the airfoils and platforms for the steady-state boundary conditions. Free and forced convection due to rotation effects were also considered in hollow cores. Transient HTCs were calculated by taking ratios of the steady-state values based on the flow rates and fluid properties calculated at each time slice. Results are presented for both transient plots and three-dimensional color contour isotherm plots; they were also converted into universal files to be used for FEM stress analyses.

  5. Effect of attachment types and number of implants supporting mandibular overdentures on stress distribution: a computed tomography-based 3D finite element analysis.

    PubMed

    Arat Bilhan, Selda; Baykasoglu, Cengiz; Bilhan, Hakan; Kutay, Omer; Mugan, Ata

    2015-01-01

    The objective of this study was to calculate stresses in bone tissue surrounding uncoupled and splinted implants that are induced by a bite force applied to the mandible and to determine whether the number of mandibular overdenture supporting implants in mandibular bone influence the stress distribution. A human adult edentulous mandible retrieved from a formalin fixed cadaver was used to define the geometry of finite element (FE) model and the FE model was verified with experimental measurements. Following the FE model validation, three different biting situations were simulated for the 2-, 3- and 4-implant retentive anchor as well as bar attachment overdentures under vertical loading of 100 N. As a result of the analyses, it was concluded that an increment in implant number and the splinted attachment type tended to cause lower stresses and the use of two single attachments seems to be a safe and sufficient solution for the treatment of mandibular edentulism with overdentures.

  6. Implementation of 3-D isoparametric finite elements on supercomputer for the formulation of recursive dynamical equations of multi-body systems

    NASA Technical Reports Server (NTRS)

    Shareef, N. H.; Amirouche, F. M. L.

    1991-01-01

    A computational algorithmic procedure is developed and implemented for the dynamic analysis of a multibody system with rigid/flexible interconnected bodies. The algorithm takes into consideration the large rotation/translation and small elastic deformations associated with the rigid-body degrees of freedom and the flexibility of the bodies in the system respectively. Versatile three-dimensional isoparametric brick elements are employed for the modeling of the geometric configurations of the bodies. The formulation of the recursive dynamical equations of motion is based on the recursive Kane's equations, strain energy concepts, and the techniques of component mode synthesis. In order to minimize CPU-intensive matrix multiplication operations and speed up the execution process, the concepts of indexed arrays is utilized in the formulation of the equations of motion. A spin-up maneuver of a space robot with three flexible links carrying a solar panel is used as an illustrative example.

  7. Application of the incomplete Cholesky factorization preconditioned Krylov subspace method to the vector finite element method for 3-D electromagnetic scattering problems

    NASA Astrophysics Data System (ADS)

    Li, Liang; Huang, Ting-Zhu; Jing, Yan-Fei; Zhang, Yong

    2010-02-01

    The incomplete Cholesky (IC) factorization preconditioning technique is applied to the Krylov subspace methods for solving large systems of linear equations resulted from the use of edge-based finite element method (FEM). The construction of the preconditioner is based on the fact that the coefficient matrix is represented in an upper triangular compressed sparse row (CSR) form. An efficient implementation of the IC factorization is described in detail for complex symmetric matrices. With some ordering schemes our IC algorithm can greatly reduce the memory requirement as well as the iteration numbers. Numerical tests on harmonic analysis for plane wave scattering from a metallic plate and a metallic sphere coated by a lossy dielectric layer show the efficiency of this method.

  8. Determination of K shell absorption jump factors and jump ratios of 3d transition metals by measuring K shell fluorescence parameters.

    PubMed

    Kaçal, Mustafa Recep; Han, Ibrahim; Akman, Ferdi

    2014-10-29

    Energy dispersive X-ray fluorescence technique (EDXRF) has been employed for measuring K-shell absorption jump factors and jump ratios for Ti, Cr, Fe, Co, Ni and Cu elements. The jump factors and jump ratios for these elements were determined by measuring K shell fluorescence parameters such as the Kα X-ray production cross-sections, K shell fluorescence yields, Kβ-to-Kα X-rays intensity ratios, total atomic absorption cross sections and mass attenuation coefficients. The measurements were performed using a Cd-109 radioactive point source and an Si(Li) detector in direct excitation and transmission experimental geometry. The measured values for jump factors and jump ratios were compared with theoretically calculated and the ones available in the literature. PMID:25464198

  9. Hyperfine structure of {sup 87,89}Sr 5s4d{sup 3}D-5snf transitions in collinear fast beam RIMS

    SciTech Connect

    Bushaw, B. A.; Kluge, H.-J.; Lantzsch, J.; Schwalbach, R.; Schwarz, M.; Stenner, J.; Stevens, H.; Wendt, K.; Zimmer, K.

    1995-04-01

    The title transition, with n=20, 23, and 32 were measured for stable {sup 87}Sr and the observed hfs was interpreted and strong hyperfine mixing of all four terms {sup 1}F3 and {sup 3}F2,3,4 in the upper configuration. The results of the analysis were used to predict the hfs for the radioactive isotope {sup 89}Sr. Measurement were then performed on samples containing 10{sup 9} atoms {sup 89}Sr. The positions and intensities of the hfs components selected for study were found to agree well with the predicted values.

  10. Modeling nuclear 'pasta' and the transition to uniform nuclear matter with the 3D Skyrme-Hartree-Fock method at finite temperature: Core-collapse supernovae

    SciTech Connect

    Newton, W. G.; Stone, J. R.

    2009-05-15

    The first results of a new three-dimensional, finite temperature Skyrme-Hartree-Fock+BCS study of the properties of inhomogeneous nuclear matter at densities and temperatures leading to the transition to uniform nuclear matter are presented. Calculations are carried out in a cubic box representing a unit cell of the locally periodic structure of the matter. A constraint is placed on the two independent components of the quadrupole moment of the neutron density to investigate the dependence of the total energy density of matter on the geometry of the nuclear structure in the unit cell. This approach allows self-consistent modeling of effects such as (i) neutron drip, resulting in a neutron gas external to the nuclear structure; (ii) shell effects of bound and unbound nucleons; (iii) the variety of exotic nuclear shapes that emerge, collectively termed nuclear pasta; and (iv) the dissolution of these structures into uniform nuclear matter as density and/or temperature increase. In Part I of this work the calculation of the properties of inhomogeneous nuclear matter in the core collapse of massive stars is reported. Emphasis is on exploring the effects of the numerical method on the results obtained; notably, the influence of the finite cell size on the nuclear shapes and energy-density obtained. Results for nuclear matter in {beta} equilibrium in cold neutrons stars are the subject of Part II. The calculation of the band structure of unbound neutrons in neutron star matter, yielding thermal conductivity, specific heat, and entrainment parameters, is outlined in Part III. Calculations are performed at baryon number densities of n{sub b}=0.04-0.12 fm{sup -3}, a proton fraction of y{sub p}=0.3 and temperatures in the range 0-7.5 MeV. A wide variety of nuclear shapes are shown to emerge. It is suggested that thermodynamical properties change smoothly in the pasta regime up to the transition to uniform matter; at that transition, thermodynamic properties of the matter

  11. Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

    SciTech Connect

    Xu, Xuefei; Zhang, Wenjing; Tang, Mingsheng; Truhlar, Donald G.

    2015-05-12

    Coupled-cluster (CC) methods have been extensively used as the high-level approach in quantum electronic structure theory to predict various properties of molecules when experimental results are unavailable. It is often assumed that CC methods, if they include at least up to connected-triple-excitation quasiperturbative corrections to a full treatment of single and double excitations (in particular, CCSD(T)), and a very large basis set, are more accurate than Kohn–Sham (KS) density functional theory (DFT). In the present work, we tested and compared the performance of standard CC and KS methods on bond energy calculations of 20 3d transition metal-containing diatomic molecules against the most reliable experimental data available, as collected in a database called 3dMLBE20. It is found that, although the CCSD(T) and higher levels CC methods have mean unsigned deviations from experiment that are smaller than most exchange-correlation functionals for metal–ligand bond energies of transition metals, the improvement is less than one standard deviation of the mean unsigned deviation. Furthermore, on average, almost half of the 42 exchange-correlation functionals that we tested are closer to experiment than CCSD(T) with the same extended basis set for the same molecule. The results show that, when both relativistic and core–valence correlation effects are considered, even the very high-level (expensive) CC method with single, double, triple, and perturbative quadruple cluster operators, namely, CCSDT(2)Q, averaged over 20 bond energies, gives a mean unsigned deviation (MUD(20) = 4.7 kcal/mol when one correlates only valence, 3p, and 3s electrons of transition metals and only valence electrons of ligands, or 4.6 kcal/mol when one correlates all core electrons except for 1s shells of transition metals, S, and Cl); and that is similar to some good xc functionals (e.g., B97-1 (MUD(20) = 4.5 kcal/mol) and PW6B95 (MUD(20) = 4.9 kcal/mol)) when the same basis set is used

  12. JAC3D -- A three-dimensional finite element computer program for the nonlinear quasi-static response of solids with the conjugate gradient method; Yucca Mountain Site Characterization Project

    SciTech Connect

    Biffle, J.H.

    1993-02-01

    JAC3D is a three-dimensional finite element program designed to solve quasi-static nonlinear mechanics problems. A set of continuum equations describes the nonlinear mechanics involving large rotation and strain. A nonlinear conjugate gradient method is used to solve the equation. The method is implemented in a three-dimensional setting with various methods for accelerating convergence. Sliding interface logic is also implemented. An eight-node Lagrangian uniform strain element is used with hourglass stiffness to control the zero-energy modes. This report documents the elastic and isothermal elastic-plastic material model. Other material models, documented elsewhere, are also available. The program is vectorized for efficient performance on Cray computers. Sample problems described are the bending of a thin beam, the rotation of a unit cube, and the pressurization and thermal loading of a hollow sphere.

  13. 3D finite element analysis of electrostatic deflection of commercial and FIB-modified cantilevers for electric and Kelvin force microscopy: I. Triangular shaped cantilevers with symmetric pyramidal tips.

    PubMed

    Valdrè, Giovanni; Moro, Daniele

    2008-10-01

    The investigation of the nanoscale distribution of electrostatic forces on material surfaces is of paramount importance for the development of nanotechnology, since these confined forces govern many physical processes on which a large number of technological applications are based. For instance, electric force microscopy (EFM) and micro-electro-mechanical-systems (MEMS) are technologies based on an electrostatic interaction between a cantilever and a specimen. In the present work we report on a 3D finite element analysis of the electrostatic deflection of cantilevers for electric and Kelvin force microscopy. A commercial triangular shaped cantilever with a symmetric pyramidal tip was modelled. In addition, the cantilever was modified by a focused ion beam (FIB) in order to reduce its parasitic electrostatic force, and its behaviour was studied by computation analysis. 3D modelling of the electrostatic deflection was realized by using a multiphysics finite element analysis software and it was applied to the real geometry of the cantilevers and probes obtained by using basic CAD tools. The results of the modelling are in good agreement with experimental data.

  14. Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen.

    PubMed

    Luo, Kun; Roberts, Matthew R; Hao, Rong; Guerrini, Niccoló; Pickup, David M; Liu, Yi-Sheng; Edström, Kristina; Guo, Jinghua; Chadwick, Alan V; Duda, Laurent C; Bruce, Peter G

    2016-07-01

    During the charging and discharging of lithium-ion-battery cathodes through the de- and reintercalation of lithium ions, electroneutrality is maintained by transition-metal redox chemistry, which limits the charge that can be stored. However, for some transition-metal oxides this limit can be broken and oxygen loss and/or oxygen redox reactions have been proposed to explain the phenomenon. We present operando mass spectrometry of (18)O-labelled Li1.2[Ni0.13(2+)Co0.13(3+)Mn0.54(4+)]O2, which demonstrates that oxygen is extracted from the lattice on charging a Li1.2[Ni0.13(2+)Co0.13(3+)Mn0.54(4+)]O2 cathode, although we detected no O2 evolution. Combined soft X-ray absorption spectroscopy, resonant inelastic X-ray scattering spectroscopy, X-ray absorption near edge structure spectroscopy and Raman spectroscopy demonstrates that, in addition to oxygen loss, Li(+) removal is charge compensated by the formation of localized electron holes on O atoms coordinated by Mn(4+) and Li(+) ions, which serve to promote the localization, and not the formation, of true O2(2-) (peroxide, O-O ~1.45 Å) species. The quantity of charge compensated by oxygen removal and by the formation of electron holes on the O atoms is estimated, and for the case described here the latter dominates. PMID:27325095

  15. Understanding ferromagnetism and optical absorption in 3d transition metal-doped cubic ZrO{sub 2} with the modified Becke-Johnson exchange-correlation functional

    SciTech Connect

    Boujnah, M.; Zaari, H.; El Kenz, A.; Labrim, H.; Benyoussef, A.; Mounkachi, O.

    2014-03-28

    The electronic structure, magnetic, and optical properties in cubic crystalline phase of Zr{sub 1−x}TM{sub x}O{sub 2} (TM = V, Mn, Fe, and Co) at x = 6.25% are studied using density functional theory with the Generalized Gradient Approximation and the modified Becke-Johnson of the exchange-correlation energy and potential. In our calculations, the zirconia is a p-type semiconductor and has a large band gap. We evaluated the possibility of long-range magnetic order for transition metal ions substituting Zr. Our results show that ferromagnetism is the ground state in V, Mn, and Fe-doped ZrO{sub 2} and have a high value of energy in Mn-doped ZrO{sub 2}. However, in Co-doped ZrO{sub 2}, antiferromagnetic ordering is more stable than the ferromagnetic one. The exchange interaction mechanism has been discussed to explain the responsible of this stability. Moreover, it has been found that the V, Mn, and Fe transition metals provide half-metallic properties considered to be the leading cause, responsible for ferromagnetism. Furthermore, the optical absorption spectra in the TM -doped cubic ZrO{sub 2} are investigated.

  16. Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen.

    PubMed

    Luo, Kun; Roberts, Matthew R; Hao, Rong; Guerrini, Niccoló; Pickup, David M; Liu, Yi-Sheng; Edström, Kristina; Guo, Jinghua; Chadwick, Alan V; Duda, Laurent C; Bruce, Peter G

    2016-07-01

    During the charging and discharging of lithium-ion-battery cathodes through the de- and reintercalation of lithium ions, electroneutrality is maintained by transition-metal redox chemistry, which limits the charge that can be stored. However, for some transition-metal oxides this limit can be broken and oxygen loss and/or oxygen redox reactions have been proposed to explain the phenomenon. We present operando mass spectrometry of (18)O-labelled Li1.2[Ni0.13(2+)Co0.13(3+)Mn0.54(4+)]O2, which demonstrates that oxygen is extracted from the lattice on charging a Li1.2[Ni0.13(2+)Co0.13(3+)Mn0.54(4+)]O2 cathode, although we detected no O2 evolution. Combined soft X-ray absorption spectroscopy, resonant inelastic X-ray scattering spectroscopy, X-ray absorption near edge structure spectroscopy and Raman spectroscopy demonstrates that, in addition to oxygen loss, Li(+) removal is charge compensated by the formation of localized electron holes on O atoms coordinated by Mn(4+) and Li(+) ions, which serve to promote the localization, and not the formation, of true O2(2-) (peroxide, O-O ~1.45 Å) species. The quantity of charge compensated by oxygen removal and by the formation of electron holes on the O atoms is estimated, and for the case described here the latter dominates.

  17. Evaluation of the effect of the residual bone angulation on implant-supported fixed prosthesis in mandibular posterior edentulism. Part II: 3-D finite element stress analysis.

    PubMed

    Akça, K; Iplikçioğlu, H

    2001-01-01

    Buccolingual angulation of the mandibular posterior edentulous region may affect the prosthetic load conditions, so as to cause high stress concentrated areas that may easily lead to failure. The aim of this study was to evaluate the effect of various predetermined buccolingual angulation values on stress distribution in the mandibular posterior edentulous region restored with implant-supported fixed partial dentures, using three-dimensional finite element analysis. Stress analyses were performed applying 400N oblique force to implant-supported fixed prosthesis. Stress analyses indicated tensile stress values on the buccal surface and compressive stress values on the lingual surface of cortical bone were increased as the angulation of the edentulous bone increased (especially corresponding to the cervical region of the implants). Compressive stress values, observed where two implants were placed at the second premolar and second molar regions (5-7 design) and first and second molar regions (6-7 design), respectively, were very close to or even exceeded the ultimate compressive strength of bone. It is concluded that when a definite buccolingual angulation is added to other existing risk factors such as bruxism, placing an implant for every missing tooth might reduce the high stress concentration areas. PMID:11813664

  18. Investigating the mechanical function of the cervix during pregnancy using finite element models derived from high-resolution 3D MRI.

    PubMed

    Fernandez, M; House, M; Jambawalikar, S; Zork, N; Vink, J; Wapner, R; Myers, K

    2016-01-01

    Preterm birth is a strong contributor to perinatal mortality, and preterm infants that survive are at risk for long-term morbidities. During most of pregnancy, appropriate mechanical function of the cervix is required to maintain the developing fetus in utero. Premature cervical softening and subsequent cervical shortening are hypothesized to cause preterm birth. Presently, there is a lack of understanding of the structural and material factors that influence the mechanical function of the cervix during pregnancy. In this study we build finite element models of the pregnant uterus, cervix, and fetal membrane based on magnetic resonance imagining data in order to examine the mechanical function of the cervix under the physiologic loading conditions of pregnancy. We calculate the mechanical loading state of the cervix for two pregnant patients: 22 weeks gestational age with a normal cervical length and 28 weeks with a short cervix. We investigate the influence of (1) anatomical geometry, (2) cervical material properties, and (3) fetal membrane material properties, including its adhesion properties, on the mechanical loading state of the cervix under physiologically relevant intrauterine pressures. Our study demonstrates that membrane-uterus interaction, cervical material modeling, and membrane mechanical properties are factors that must be deliberately and carefully handled in order to construct a high quality mechanical simulation of pregnancy.

  19. Investigating the mechanical function of the cervix during pregnancy using finite element models derived from high-resolution 3D MRI.

    PubMed

    Fernandez, M; House, M; Jambawalikar, S; Zork, N; Vink, J; Wapner, R; Myers, K

    2016-01-01

    Preterm birth is a strong contributor to perinatal mortality, and preterm infants that survive are at risk for long-term morbidities. During most of pregnancy, appropriate mechanical function of the cervix is required to maintain the developing fetus in utero. Premature cervical softening and subsequent cervical shortening are hypothesized to cause preterm birth. Presently, there is a lack of understanding of the structural and material factors that influence the mechanical function of the cervix during pregnancy. In this study we build finite element models of the pregnant uterus, cervix, and fetal membrane based on magnetic resonance imagining data in order to examine the mechanical function of the cervix under the physiologic loading conditions of pregnancy. We calculate the mechanical loading state of the cervix for two pregnant patients: 22 weeks gestational age with a normal cervical length and 28 weeks with a short cervix. We investigate the influence of (1) anatomical geometry, (2) cervical material properties, and (3) fetal membrane material properties, including its adhesion properties, on the mechanical loading state of the cervix under physiologically relevant intrauterine pressures. Our study demonstrates that membrane-uterus interaction, cervical material modeling, and membrane mechanical properties are factors that must be deliberately and carefully handled in order to construct a high quality mechanical simulation of pregnancy. PMID:25970655

  20. A Novel Rat Model of Orthodontic Tooth Movement Using Temporary Skeletal Anchorage Devices: 3D Finite Element Analysis and In Vivo Validation

    PubMed Central

    Stevenson, Thomas; Doschak, Michael

    2014-01-01

    The aim of this animal study was to develop a model of orthodontic tooth movement using a microimplant as a TSAD in rodents. A finite element model of the TSAD in alveolar bone was built using μCT images of rat maxilla to determine the von Mises stresses and displacement in the alveolar bone surrounding the TSAD. For in vivo validation of the FE model, Sprague-Dawley rats (n = 25) were used and a Stryker 1.2 × 3 mm microimplant was inserted in the right maxilla and used to protract the right first permanent molar using a NiTi closed coil spring. Tooth movement measurements were taken at baseline, 4 and 8 weeks. At 8 weeks, animals were euthanized and tissues were analyzed by histology and EPMA. FE modeling showed maximum von Mises stress of 45 Mpa near the apex of TSAD but the average von Mises stress was under 25 Mpa. Appreciable tooth movement of 0.62 ± 0.04 mm at 4 weeks and 1.99 ± 0.14 mm at 8 weeks was obtained. Histological and EPMA results demonstrated no active bone remodeling around the TSAD at 8 weeks depicting good secondary stability. This study provided evidence that protracted tooth movement is achieved in small animals using TSADs. PMID:25295060

  1. Influence of Implant Position on Stress Distribution in Implant-Assisted Distal Extension Removable Partial Dentures: A 3D Finite Element Analysis

    PubMed Central

    Memari, Yeganeh; Geramy, Allahyar; Fayaz, Amir; Rezvani Habib Abadi, Shirin; Mansouri, Yasaman

    2014-01-01

    Objective: Distal extension removable partial denture is a prosthesis with lack of distal dental support with a 13-fold difference in resiliency between the mucosa and the periodontal ligament, resulting in leverage during compression forces. It may be potentially destructive to the abutments and the surrounding tissues. The aim of this study was to assess the effect of implant location on stress distribution, in distal extension implant assisted removable partial dentures. Materials and Methods: Three-dimensional models of a bilateral distal extension partially edentulous mandible containing anterior teeth and first premolar in both sides of the arch, a partial removable denture and an implant (4×10mm) were designed. With the aid of the finite element program ANSYS 8.0, the models were meshed and strictly vertical forces of 10 N were applied to each cusp tip. Displacement and von Mises Maps were plotted for visualization of results. Results: When an implant was placed in the second premolar region, the highest stress on implant, abutment tooth and cancellous bone was shown. The lowest stress was shown on implant and bone in the 1st molar area. Conclusion: Implants located in the first molar area showed the least distribution of stresses in the analyzed models. PMID:25628678

  2. Implementation of Deterministically-Derived Hydrostatigraphic Units into a 3D Finite Element Model at the Lawrence Livermore Laboratory Superfund Site

    SciTech Connect

    Mansoor, K; Maley, M; Demir, Z; Hoffman, F

    2001-08-08

    Lawrence Livermore National Laboratory (LLNL) is a large Superfund site in California that is implementing an extensive ground water remediation program. The site is underlain by a thick sequence of heterogeneous alluvial sediments. Defining ground-water flow pathways in this complex geologic setting is difficult. To better evaluate these pathways, a deterministic approach was applied to define hydrostratigraphic units (HSUS) on the basis of identifiable hydraulic behavior and contaminant migration trends. The conceptual model based on this approach indicates that groundwater flow and contaminant transport occurs within packages of sediments bounded by thin, low-permeability confining layers. To aid in the development of the remediation program, a three-dimensional finite-element model was developed for two of the HSUS at LLNL. The primary objectives of this model are to test the conceptual model with a numerical model, and provide well field management support for the large ground-water remediation system. The model was successfully calibrated to 12 years of ground water flow and contaminant transport data. These results confirm that the thin, low-permeability confining layers within the heterogeneous alluvial sediments are the dominant hydraulic control to flow and transport. This calibrated model is currently being applied to better manage the large site-wide ground water extraction system by optimizing the location of new extraction wells, managing pumping rates for extraction wells, and providing performance estimates for long-term planning and budgeting.

  3. Coupling of a 3D Finite Element Model of Cardiac Ventricular Mechanics to Lumped Systems Models of the Systemic and Pulmonic Circulation

    PubMed Central

    Kerckhoffs, Roy C. P.; Neal, Maxwell L.; Gu, Quan; Bassingthwaighte, James B.; Omens, Jeff H.; McCulloch, Andrew D.

    2010-01-01

    In this study we present a novel, robust method to couple finite element (FE) models of cardiac mechanics to systems models of the circulation (CIRC), independent of cardiac phase. For each time step through a cardiac cycle, left and right ventricular pressures were calculated using ventricular compliances from the FE and CIRC models. These pressures served as boundary conditions in the FE and CIRC models. In succeeding steps, pressures were updated to minimize cavity volume error (FE minus CIRC volume) using Newton iterations. Coupling was achieved when a predefined criterion for the volume error was satisfied. Initial conditions for the multi-scale model were obtained by replacing the FE model with a varying elastance model, which takes into account direct ventricular interactions. Applying the coupling, a novel multi-scale model of the canine cardiovascular system was developed. Global hemodynamics and regional mechanics were calculated for multiple beats in two separate simulations with a left ventricular ischemic region and pulmonary artery constriction, respectively. After the interventions, global hemodynamics changed due to direct and indirect ventricular interactions, in agreement with previously published experimental results. The coupling method allows for simulations of multiple cardiac cycles for normal and pathophysiology, encompassing levels from cell to system. PMID:17111210

  4. RAG-3D: A search tool for RNA 3D substructures

    DOE PAGES

    Zahran, Mai; Sevim Bayrak, Cigdem; Elmetwaly, Shereef; Schlick, Tamar

    2015-08-24

    In this study, to address many challenges in RNA structure/function prediction, the characterization of RNA's modular architectural units is required. Using the RNA-As-Graphs (RAG) database, we have previously explored the existence of secondary structure (2D) submotifs within larger RNA structures. Here we present RAG-3D—a dataset of RNA tertiary (3D) structures and substructures plus a web-based search tool—designed to exploit graph representations of RNAs for the goal of searching for similar 3D structural fragments. The objects in RAG-3D consist of 3D structures translated into 3D graphs, cataloged based on the connectivity between their secondary structure elements. Each graph is additionally describedmore » in terms of its subgraph building blocks. The RAG-3D search tool then compares a query RNA 3D structure to those in the database to obtain structurally similar structures and substructures. This comparison reveals conserved 3D RNA features and thus may suggest functional connections. Though RNA search programs based on similarity in sequence, 2D, and/or 3D structural elements are available, our graph-based search tool may be advantageous for illuminating similarities that are not obvious; using motifs rather than sequence space also reduces search times considerably. Ultimately, such substructuring could be useful for RNA 3D structure prediction, structure/function inference and inverse folding.« less

  5. RAG-3D: A search tool for RNA 3D substructures

    SciTech Connect

    Zahran, Mai; Sevim Bayrak, Cigdem; Elmetwaly, Shereef; Schlick, Tamar

    2015-08-24

    In this study, to address many challenges in RNA structure/function prediction, the characterization of RNA's modular architectural units is required. Using the RNA-As-Graphs (RAG) database, we have previously explored the existence of secondary structure (2D) submotifs within larger RNA structures. Here we present RAG-3D—a dataset of RNA tertiary (3D) structures and substructures plus a web-based search tool—designed to exploit graph representations of RNAs for the goal of searching for similar 3D structural fragments. The objects in RAG-3D consist of 3D structures translated into 3D graphs, cataloged based on the connectivity between their secondary structure elements. Each graph is additionally described in terms of its subgraph building blocks. The RAG-3D search tool then compares a query RNA 3D structure to those in the database to obtain structurally similar structures and substructures. This comparison reveals conserved 3D RNA features and thus may suggest functional connections. Though RNA search programs based on similarity in sequence, 2D, and/or 3D structural elements are available, our graph-based search tool may be advantageous for illuminating similarities that are not obvious; using motifs rather than sequence space also reduces search times considerably. Ultimately, such substructuring could be useful for RNA 3D structure prediction, structure/function inference and inverse folding.

  6. RAG-3D: a search tool for RNA 3D substructures

    PubMed Central

    Zahran, Mai; Sevim Bayrak, Cigdem; Elmetwaly, Shereef; Schlick, Tamar

    2015-01-01

    To address many challenges in RNA structure/function prediction, the characterization of RNA's modular architectural units is required. Using the RNA-As-Graphs (RAG) database, we have previously explored the existence of secondary structure (2D) submotifs within larger RNA structures. Here we present RAG-3D—a dataset of RNA tertiary (3D) structures and substructures plus a web-based search tool—designed to exploit graph representations of RNAs for the goal of searching for similar 3D structural fragments. The objects in RAG-3D consist of 3D structures translated into 3D graphs, cataloged based on the connectivity between their secondary structure elements. Each graph is additionally described in terms of its subgraph building blocks. The RAG-3D search tool then compares a query RNA 3D structure to those in the database to obtain structurally similar structures and substructures. This comparison reveals conserved 3D RNA features and thus may suggest functional connections. Though RNA search programs based on similarity in sequence, 2D, and/or 3D structural elements are available, our graph-based search tool may be advantageous for illuminating similarities that are not obvious; using motifs rather than sequence space also reduces search times considerably. Ultimately, such substructuring could be useful for RNA 3D structure prediction, structure/function inference and inverse folding. PMID:26304547

  7. A 2D magnetic and 3D mechanical coupled finite element model for the study of the dynamic vibrations in the stator of induction motors

    NASA Astrophysics Data System (ADS)

    Martinez, J.; Belahcen, A.; Detoni, J. G.

    2016-01-01

    This paper presents a coupled Finite Element Model in order to study the vibrations in induction motors under steady-state. The model utilizes a weak coupling strategy between both magnetic and elastodynamic fields on the structure. Firstly, the problem solves the magnetic vector potential in an axial cut and secondly the former solution is coupled to a three dimensional model of the stator. The coupling is performed using projection based algorithms between the computed magnetic solution and the three-dimensional mesh. The three-dimensional model of the stator includes both end-windings and end-shields in order to give a realistic picture of the motor. The present model is validated using two steps. Firstly, a modal analysis hammer test is used to validate the material characteristic of this complex structure and secondly an array of accelerometer sensors is used in order to study the rotating waves using multi-dimensional spectral techniques. The analysis of the radial vibrations presented in this paper firstly concludes that slot harmonic components are visible when the motor is loaded. Secondly, the multidimensional spectrum presents the most relevant mechanical waves on the stator such as the ones produced by the space harmonics or the saturation of the iron core. The direct retrieval of the wave-number in a multi-dimensional spectrum is able to show the internal current distribution in a non-intrusive way. Experimental results for healthy induction motors are showing mechanical imbalances in a multi-dimensional spectrum in a more straightforward form.

  8. Holographic Interferometry based on photorefractive crystal to measure 3D thermo-elastic distortion of composite structures and comparison with finite element models

    NASA Astrophysics Data System (ADS)

    Thizy, C.; Eliot, F.; Ballhause, D.; Olympio, K. R.; Kluge, R.; Shannon, A.; Laduree, G.; Logut, D.; Georges, M. P.

    2013-04-01

    Thermo-elastic distortions of composite structures have been measured by a holographic camera using a BSO photorefractive crystal as the recording medium. The first test campaign (Phase 1) was performed on CFRP struts with titanium end-fittings glued to the tips of the strut. The samples were placed in a vacuum chamber. The holographic camera was located outside the chamber and configured with two illuminations to measure the relative out-of-plane and in-plane (in one direction) displacements. The second test campaign (Phase 2) was performed on a structure composed of a large Silicon Carbide base plate supported by 3 GFRP struts with glued Titanium end-fittings. Thermo-elastic distortions have been measured with the same holographic camera used in phase 1, but four illuminations, instead of two, have been used to provide the three components of displacement. This technique was specially developed and validated during the phase 2 in CSL laboratory. The system has been designed to measure an object size of typically 250x250 mm2; the measurement range is such that the sum of the largest relative displacements in the three measurement directions is maximum 20 μm. The validation of the four-illuminations technique led to measurement uncertainties of 120 nm for the relative in-plane and out-of-plane displacements, 230 nm for the absolute in-plane displacement and 400 nm for the absolute out-of-plane displacement. For both campaigns, the test results have been compared to the predictions obtained by finite element analyses and the correlation of these results was good.

  9. 3-D Mesh Generation Nonlinear Systems

    SciTech Connect

    Christon, M. A.; Dovey, D.; Stillman, D. W.; Hallquist, J. O.; Rainsberger, R. B

    1994-04-07

    INGRID is a general-purpose, three-dimensional mesh generator developed for use with finite element, nonlinear, structural dynamics codes. INGRID generates the large and complex input data files for DYNA3D, NIKE3D, FACET, and TOPAZ3D. One of the greatest advantages of INGRID is that virtually any shape can be described without resorting to wedge elements, tetrahedrons, triangular elements or highly distorted quadrilateral or hexahedral elements. Other capabilities available are in the areas of geometry and graphics. Exact surface equations and surface intersections considerably improve the ability to deal with accurate models, and a hidden line graphics algorithm is included which is efficient on the most complicated meshes. The primary new capability is associated with the boundary conditions, loads, and material properties required by nonlinear mechanics programs. Commands have been designed for each case to minimize user effort. This is particularly important since special processing is almost always required for each load or boundary condition.

  10. Taming supersymmetric defects in 3d-3d correspondence

    NASA Astrophysics Data System (ADS)

    Gang, Dongmin; Kim, Nakwoo; Romo, Mauricio; Yamazaki, Masahito

    2016-07-01

    We study knots in 3d Chern-Simons theory with complex gauge group {SL}(N,{{C}}), in the context of its relation with 3d { N }=2 theory (the so-called 3d-3d correspondence). The defect has either co-dimension 2 or co-dimension 4 inside the 6d (2,0) theory, which is compactified on a 3-manifold \\hat{M}. We identify such defects in various corners of the 3d-3d correspondence, namely in 3d {SL}(N,{{C}}) CS theory, in 3d { N }=2 theory, in 5d { N }=2 super Yang-Mills theory, and in the M-theory holographic dual. We can make quantitative checks of the 3d-3d correspondence by computing partition functions at each of these theories. This Letter is a companion to a longer paper [1], which contains more details and more results.

  11. 3D Audio System

    NASA Technical Reports Server (NTRS)

    1992-01-01

    Ames Research Center research into virtual reality led to the development of the Convolvotron, a high speed digital audio processing system that delivers three-dimensional sound over headphones. It consists of a two-card set designed for use with a personal computer. The Convolvotron's primary application is presentation of 3D audio signals over headphones. Four independent sound sources are filtered with large time-varying filters that compensate for motion. The perceived location of the sound remains constant. Possible applications are in air traffic control towers or airplane cockpits, hearing and perception research and virtual reality development.

  12. Performance assessment of HIFU lesion detection by harmonic motion imaging for focused ultrasound (HMIFU): a 3-D finite-element-based framework with experimental validation.

    PubMed

    Hou, Gary Y; Luo, Jianwen; Marquet, Fabrice; Maleke, Caroline; Vappou, Jonathan; Konofagou, Elisa E

    2011-12-01

    Harmonic motion imaging for focused ultrasound (HMIFU) is a novel high-intensity focused ultrasound (HIFU) therapy monitoring method with feasibilities demonstrated in vitro, ex vivo and in vivo. Its principle is based on amplitude-modulated (AM) - harmonic motion imaging (HMI), an oscillatory radiation force used for imaging the tissue mechanical response during thermal ablation. In this study, a theoretical framework of HMIFU is presented, comprising a customized nonlinear wave propagation model, a finite-element (FE) analysis module and an image-formation model. The objective of this study is to develop such a framework to (1) assess the fundamental performance of HMIFU in detecting HIFU lesions based on the change in tissue apparent elasticity, i.e., the increasing Young's modulus, and the HIFU lesion size with respect to the HIFU exposure time and (2) validate the simulation findings ex vivo. The same HMI and HMIFU parameters as in the experimental studies were used, i.e., 4.5-MHz HIFU frequency and 25 Hz AM frequency. For a lesion-to-background Young's modulus ratio of 3, 6 and 9, the FE and estimated HMI displacement ratios were equal to 1.83, 3.69 and 5.39 and 1.65, 3.19 and 4.59, respectively. In experiments, the HMI displacement followed a similar increasing trend of 1.19, 1.28 and 1.78 at 10-s, 20-s and 30-s HIFU exposure, respectively. In addition, moderate agreement in lesion size growth was found in both simulations (16.2, 73.1 and 334.7 mm(2)) and experiments (26.2, 94.2 and 206.2 mm(2)). Therefore, the feasibility of HMIFU for HIFU lesion detection based on the underlying tissue elasticity changes was verified through the developed theoretical framework, i.e., validation of the fundamental performance of the HMIFU system for lesion detection, localization and quantification, was demonstrated both theoretically and ex vivo.

  13. 3-D capaciflector

    NASA Technical Reports Server (NTRS)

    Vranish, John M. (Inventor)

    1998-01-01

    A capacitive type proximity sensor having improved range and sensitivity between a surface of arbitrary shape and an intruding object in the vicinity of the surface having one or more outer conductors on the surface which serve as capacitive sensing elements shaped to conform to the underlying surface of a machine. Each sensing element is backed by a reflector driven at the same voltage and in phase with the corresponding capacitive sensing element. Each reflector, in turn, serves to reflect the electric field lines of the capacitive sensing element away from the surface of the machine on which the sensor is mounted so as to enhance the component constituted by the capacitance between the sensing element and an intruding object as a fraction of the total capacitance between the sensing element and ground. Each sensing element and corresponding reflecting element are electrically driven in phase, and the capacitance between the sensing elements individually and the sensed object is determined using circuitry known to the art. The reflector may be shaped to shield the sensor and to shape its field of view, in effect providing an electrostatic lensing effect. Sensors and reflectors may be fabricated using a variety of known techniques such as vapor deposition, sputtering, painting, plating, or deformation of flexible films, to provide conformal coverage of surfaces of arbitrary shape.

  14. Disorder-driven phase transition in La{sub 0.37}D{sub 0.30}Ca{sub 0.33}MnO{sub 3} (D = Bi, Sm) manganites

    SciTech Connect

    Ade, Ramesh; Singh, R.

    2015-08-15

    In the present work we report the structural, electron spin resonance (ESR) and magnetic properties of La{sub 0.37}D{sub 0.30}Ca{sub 0.33}MnO{sub 3} (D = Bi, Sm) manganites synthesized by sol-gel method. The critical behavior at the critical point, where the system undergoes phase transition from paramagnetic (PM) to ferromagnetic (FM) state, is investigated by using modified-Arrott plots, Kouvel-Fisher method and critical isotherm analysis. Both the samples show second-order phase transition near the critical point. The decrease in magnetization (M), Curie temperature (T{sub C}), evolution of spin or cluster glass behavior and the nature of second-order phase transition compared to the first-order transition reported in the literature for La{sub 0.67}Ca{sub 0.33}MnO{sub 3} are ascribed to disorder caused by the size mismatch of the A-site cations with Bi and Sm doping at La-site.

  15. Inferring transit time distributions from atmospheric tracer data: Assessment of the predictive capacities of Lumped Parameter Models on a 3D crystalline aquifer model

    NASA Astrophysics Data System (ADS)

    Marçais, J.; de Dreuzy, J.-R.; Ginn, T. R.; Rousseau-Gueutin, P.; Leray, S.

    2015-06-01

    While central in groundwater resources and contaminant fate, Transit Time Distributions (TTDs) are never directly accessible from field measurements but always deduced from a combination of tracer data and more or less involved models. We evaluate the predictive capabilities of approximate distributions (Lumped Parameter Models abbreviated as LPMs) instead of fully developed aquifer models. We develop a generic assessment methodology based on synthetic aquifer models to establish references for observable quantities as tracer concentrations and prediction targets as groundwater renewal times. Candidate LPMs are calibrated on the observable tracer concentrations and used to infer renewal time predictions, which are compared with the reference ones. This methodology is applied to the produced crystalline aquifer of Plœmeur (Brittany, France) where flows leak through a micaschists aquitard to reach a sloping aquifer where they radially converge to the producing well, issuing broad rather than multi-modal TTDs. One, two and three parameters LPMs were calibrated to a corresponding number of simulated reference anthropogenic tracer concentrations (CFC-11, 85Kr and SF6). Extensive statistical analysis over the aquifer shows that a good fit of the anthropogenic tracer concentrations is neither a necessary nor a sufficient condition to reach acceptable predictive capability. Prediction accuracy is however strongly conditioned by the use of a priori relevant LPMs. Only adequate LPM shapes yield unbiased estimations. In the case of Plœmeur, relevant LPMs should have two parameters to capture the mean and the standard deviation of the residence times and cover the first few decades [0; 50 years]. Inverse Gaussian and shifted exponential performed equally well for the wide variety of the reference TTDs from strongly peaked in recharge zones where flows are diverging to broadly distributed in more converging zones. When using two sufficiently different atmospheric tracers like

  16. FUN3D Manual: 12.7

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Carlson, Jan-Renee; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, Bil; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2015-01-01

    This manual describes the installation and execution of FUN3D version 12.7, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  17. FUN3D Manual: 13.0

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Carlson, Jan-Renee; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, Bill; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2016-01-01

    This manual describes the installation and execution of FUN3D version 13.0, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  18. FUN3D Manual: 12.6

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, William L.; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2015-01-01

    This manual describes the installation and execution of FUN3D version 12.6, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  19. FUN3D Manual: 12.5

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, William L.; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2014-01-01

    This manual describes the installation and execution of FUN3D version 12.5, including optional dependent packages. FUN3D is a suite of computational uid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables ecient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  20. FUN3D Manual: 12.9

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Carlson, Jan-Renee; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, Bil; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2016-01-01

    This manual describes the installation and execution of FUN3D version 12.9, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  1. FUN3D Manual: 12.8

    NASA Technical Reports Server (NTRS)

    Biedron, Robert T.; Carlson, Jan-Renee; Derlaga, Joseph M.; Gnoffo, Peter A.; Hammond, Dana P.; Jones, William T.; Kleb, Bil; Lee-Rausch, Elizabeth M.; Nielsen, Eric J.; Park, Michael A.; Rumsey, Christopher L.; Thomas, James L.; Wood, William A.

    2015-01-01

    This manual describes the installation and execution of FUN3D version 12.8, including optional dependent packages. FUN3D is a suite of computational fluid dynamics simulation and design tools that uses mixed-element unstructured grids in a large number of formats, including structured multiblock and overset grid systems. A discretely-exact adjoint solver enables efficient gradient-based design and grid adaptation to reduce estimated discretization error. FUN3D is available with and without a reacting, real-gas capability. This generic gas option is available only for those persons that qualify for its beta release status.

  2. VALIDATION OF IMPROVED 3D ATR MODEL

    SciTech Connect

    Soon Sam Kim; Bruce G. Schnitzler

    2005-11-01

    A full-core Monte Carlo based 3D model of the Advanced Test Reactor (ATR) was previously developed. [1] An improved 3D model has been developed by the International Criticality Safety Benchmark Evaluation Project (ICSBEP) to eliminate homogeneity of fuel plates of the old model, incorporate core changes into the new model, and to validate against a newer, more complicated core configuration. This new 3D model adds capability for fuel loading design and azimuthal power peaking studies of the ATR fuel elements.

  3. Inhibitory effect of quercetin on epithelial to mesenchymal transition in SK-MEL-28 human melanoma cells defined by in vitro analysis on 3D collagen gels

    PubMed Central

    Patel, Dhairya H; Sharma, Neeti

    2016-01-01

    Considering the emerging concept of complementary and alternative medicine under the paucity of effective treatment for melanoma, we aimed to understand the effect of quercetin (Qu) on collagen I-induced epithelial–mesenchymal transition (EMT) in melanoma cells. To investigate the effect of Qu in melanoma cells, we used multiple methods, including real-time reverse transcription polymerase chain reaction, migration assay, and wound healing assay. We found that EMT was altered by Qu in melanoma cells. Qu-treated cells exhibited decreased migration and invasion activities. Mechanistically, a high expression of epithelial markers and a decrease in the expression of mesenchymal markers were found to be associated with reversal of EMT in melanoma cells. Time-dependent apoptosis was observed in Qu-treated melanoma cells, which was further confirmed by the upregulation in the protein levels of Caspase 3, a proapoptotic marker. Thus, our findings suggest Qu as a promising dietary compound under the new complementary and alternative medicine category of therapeutic drugs in the chemoprevention of melanoma. PMID:27799792

  4. Equation of state and phase transition of deuterated ammonia monohydrate (ND3.D2O) measured by high-resolution neutron powder diffraction up to 500 MPa

    NASA Astrophysics Data System (ADS)

    Fortes, A. Dominic; Suard, Emmanuelle; Lemée-Cailleau, Marie-Hélène; Pickard, Christopher J.; Needs, Richard J.

    2009-10-01

    We describe the results of a neutron powder diffraction study of perdeuterated ammonia monohydrate (AMH, ND3ṡD2O) carried out in the range 102transition from AMH I to AMH II occurred over a period of 90 min, with an associated reduction in molar volume of 4.6% and an increase in the incompressibility of 19.6%.

  5. Strong magnetoelastic coupling at the transition from harmonic to anharmonic order in NaFe(WO 4)2 with 3 d5 configuration

    NASA Astrophysics Data System (ADS)

    Holbein, S.; Ackermann, M.; Chapon, L.; Steffens, P.; Gukasov, A.; Sazonov, A.; Breunig, O.; Sanders, Y.; Becker, P.; Bohatý, L.; Lorenz, T.; Braden, M.

    2016-09-01

    The crystal structure of the double tungstate NaFe (WO4)2 arises from that of the spin-driven multiferroic MnWO4 by inserting nonmagnetic Na layers. NaFe (WO4)2 exhibits a three-dimensional incommensurate spin-spiral structure at low temperature and zero magnetic field, which, however, competes with commensurate order induced by magnetic field. The incommensurate zero-field phase corresponds to the condensation of a single irreducible representation but it does not imply ferroelectric polarization because spirals with opposite chirality coexist. Sizable anharmonic modulations emerge in this incommensurate structure, which are accompanied by large magnetoelastic anomalies, while the onset of the harmonic order is invisible in the thermal-expansion coefficient. In magnetic fields applied along the monoclinic axis, we observe a first-order transition to a commensurate structure that again is accompanied by large magnetoelastic effects. The large magnetoelastic coupling, a reduction of the b lattice parameter, is thus associated only with the commensurate order. Upon releasing the field at low temperature, the magnetic order transforms to another commensurate structure that considerably differs from the incommensurate low-temperature phase emerging upon zero-field cooling. The latter phase, which exhibits a reduced ordered moment, seems to be metastable.

  6. Growth-dissolution-regrowth transitions of Fe3O4 nanoparticles as building blocks for 3D magnetic nanoparticle clusters under hydrothermal conditions.

    PubMed

    Lin, Mouhong; Huang, Haoliang; Liu, Zuotao; Liu, Yingju; Ge, Junbin; Fang, Yueping

    2013-12-10

    Magnetic nanoparticle clusters (MNCs) are a class of secondary structural materials that comprise chemically defined nanoparticles assembled into clusters of defined size. Herein, MNCs are fabricated through a one-pot solvothermal reaction featuring self-limiting assembly of building blocks and the controlled reorganization process. Such growth-dissolution-regrowth fabrication mechanism overcomes some limitations of conventional solvothermal fabrication methods with regard to restricted available feature size and structural complexity, which can be extended to other oxides (as long as one can be chelated by EDTA-2Na). Based on this method, the nanoparticle size of MNCs is tuned between 6.8 and 31.2 nm at a fixed cluster diameter of 120 nm, wherein the critical size for superparamagnetic-ferromagnetic transition is estimated from 13.5 to 15.7 nm. Control over the nature and secondary structure of MNCs gives an excellent model system to understand the nanoparticle size-dependent magnetic properties of MNCs. MNCs have potential applications in many different areas, while this work evaluates their cytotoxicity and Pb(2+) adsorption capacity as initial application study.

  7. Observing spin excitations in 3 d transition-metal adatoms on Pt(111) with inelastic scanning tunneling spectroscopy: A first-principles perspective

    NASA Astrophysics Data System (ADS)

    Schweflinghaus, Benedikt; dos Santos Dias, Manuel; Lounis, Samir

    2016-01-01

    Spin excitations in atomic-scale nanostructures have been investigated with inelastic scanning tunneling spectroscopy, sometimes with conflicting results. In this work, we present a theoretical viewpoint on a recent experimental controversy regarding the spin excitations of Co adatoms on Pt(111). While one group [Balashov et al., Phys. Rev. Lett. 102, 257203 (2009), 10.1103/PhysRevLett.102.257203] claims to have detected them, another group reported their observation only after the hydrogenation of the Co adatom [Dubout et al., Phys. Rev. Lett. 114, 106807 (2015), 10.1103/PhysRevLett.114.106807]. Utilizing time-dependent density functional theory in combination with many-body perturbation theory, we demonstrate that, although inelastic spin excitations are possible for Cr, Mn, Fe, and Co adatoms, their efficiency differs. While the excitation signature is less pronounced for Mn and Co adatoms, it is larger for Cr and Fe adatoms. We find that the tunneling matrix elements or the tunneling cross-section related to the nature and symmetry of the relevant electronic states are more favorable for triggering the spin excitations in Fe than in Co. An enhancement of the tunneling and of the inelastic spectra is possible by attaching hydrogen to the adatom at the appropriate position.

  8. 3D Printable Graphene Composite

    PubMed Central

    Wei, Xiaojun; Li, Dong; Jiang, Wei; Gu, Zheming; Wang, Xiaojuan; Zhang, Zengxing; Sun, Zhengzong

    2015-01-01

    In human being’s history, both the Iron Age and Silicon Age thrived after a matured massive processing technology was developed. Graphene is the most recent superior material which could potentially initialize another new material Age. However, while being exploited to its full extent, conventional processing methods fail to provide a link to today’s personalization tide. New technology should be ushered in. Three-dimensional (3D) printing fills the missing linkage between graphene materials and the digital mainstream. Their alliance could generate additional stream to push the graphene revolution into a new phase. Here we demonstrate for the first time, a graphene composite, with a graphene loading up to 5.6 wt%, can be 3D printable into computer-designed models. The composite’s linear thermal coefficient is below 75 ppm·°C−1 from room temperature to its glass transition temperature (Tg), which is crucial to build minute thermal stress during the printing process. PMID:26153673

  9. 3D Printable Graphene Composite

    NASA Astrophysics Data System (ADS)

    Wei, Xiaojun; Li, Dong; Jiang, Wei; Gu, Zheming; Wang, Xiaojuan; Zhang, Zengxing; Sun, Zhengzong

    2015-07-01

    In human being’s history, both the Iron Age and Silicon Age thrived after a matured massive processing technology was developed. Graphene is the most recent superior material which could potentially initialize another new material Age. However, while being exploited to its full extent, conventional processing methods fail to provide a link to today’s personalization tide. New technology should be ushered in. Three-dimensional (3D) printing fills the missing linkage between graphene materials and the digital mainstream. Their alliance could generate additional stream to push the graphene revolution into a new phase. Here we demonstrate for the first time, a graphene composite, with a graphene loading up to 5.6 wt%, can be 3D printable into computer-designed models. The composite’s linear thermal coefficient is below 75 ppm·°C-1 from room temperature to its glass transition temperature (Tg), which is crucial to build minute thermal stress during the printing process.

  10. Magmatic Systems in 3-D

    NASA Astrophysics Data System (ADS)

    Kent, G. M.; Harding, A. J.; Babcock, J. M.; Orcutt, J. A.; Bazin, S.; Singh, S.; Detrick, R. S.; Canales, J. P.; Carbotte, S. M.; Diebold, J.

    2002-12-01

    Multichannel seismic (MCS) images of crustal magma chambers are ideal targets for advanced visualization techniques. In the mid-ocean ridge environment, reflections originating at the melt-lens are well separated from other reflection boundaries, such as the seafloor, layer 2A and Moho, which enables the effective use of transparency filters. 3-D visualization of seismic reflectivity falls into two broad categories: volume and surface rendering. Volumetric-based visualization is an extremely powerful approach for the rapid exploration of very dense 3-D datasets. These 3-D datasets are divided into volume elements or voxels, which are individually color coded depending on the assigned datum value; the user can define an opacity filter to reject plotting certain voxels. This transparency allows the user to peer into the data volume, enabling an easy identification of patterns or relationships that might have geologic merit. Multiple image volumes can be co-registered to look at correlations between two different data types (e.g., amplitude variation with offsets studies), in a manner analogous to draping attributes onto a surface. In contrast, surface visualization of seismic reflectivity usually involves producing "fence" diagrams of 2-D seismic profiles that are complemented with seafloor topography, along with point class data, draped lines and vectors (e.g. fault scarps, earthquake locations and plate-motions). The overlying seafloor can be made partially transparent or see-through, enabling 3-D correlations between seafloor structure and seismic reflectivity. Exploration of 3-D datasets requires additional thought when constructing and manipulating these complex objects. As numbers of visual objects grow in a particular scene, there is a tendency to mask overlapping objects; this clutter can be managed through the effective use of total or partial transparency (i.e., alpha-channel). In this way, the co-variation between different datasets can be investigated

  11. Inferring Transit Time Distributions from Atmospheric Tracer Data: Assessment of Predictive Capacities of Lumped Parameter Models on a 3D Crystalline Aquifer Model

    NASA Astrophysics Data System (ADS)

    Marçais, J.; De Dreuzy, J. R.; Ginn, T. R.; Gueutin, P.; Leray, S.

    2014-12-01

    Transit time distributions (TTDs) play a key role in the transport processes, the interpretation of atmospheric tracer data and the predictions made on groundwater resources. However TTDs are not accessible from field measurements. Only hints on these TTDs can be obtained from anthropogenic tracer concentrations, also commonly called "groundwater ages". We evaluate the predictive capabilities of the information contained in anthropogenic tracer concentrations on groundwater renewal times through the use of Lumped Parameter Models (LPMs) instead of fully developed aquifer models. Towards this end, we develop an assessment methodology in three steps. First, a synthetic crystalline aquifer model representing the site of Plœmeur (Brittany, France) is used to give, at any point, references for observables quantities (anthropogenic tracer concentrations of CFC-11, 85Kr and SF6), for non-observables quantities (the TTDs), and for the prediction objective (groundwater renewal times). Second, several LPMs are considered with one, two or three parameters, and are parameterized by fitting the reference anthropogenic concentrations. Third, the reference renewal times obtained from the synthetic model are compared to the renewal times obtained independently from the LPMs. Statistical analyses over the aquifer show that a good fit of the anthropogenic tracer concentrations is a necessary but not sufficient condition for acceptable predictions. The use of only one anthropogenic tracer gives poor predictions differing by 7 to 12 years to the references. The use of two sufficiently different anthropogenic tracers not only reduce the errors but surprisingly yield to very accurate predictions with errors smaller than 3 years. The additional use of a third anthropogenic tracer does not improve the predictive capabilities. Careful a posteriori analyses reveal that reference TTDs have widely varying shapes from well peaked in recharge zones where flows are diverging to broadly

  12. 3D printed bionic ears.

    PubMed

    Mannoor, Manu S; Jiang, Ziwen; James, Teena; Kong, Yong Lin; Malatesta, Karen A; Soboyejo, Winston O; Verma, Naveen; Gracias, David H; McAlpine, Michael C

    2013-06-12

    The ability to three-dimensionally interweave biological tissue with functional electronics could enable the creation of bionic organs possessing enhanced functionalities over their human counterparts. Conventional electronic devices are inherently two-dimensional, preventing seamless multidimensional integration with synthetic biology, as the processes and materials are very different. Here, we present a novel strategy for overcoming these difficulties via additive manufacturing of biological cells with structural and nanoparticle derived electronic elements. As a proof of concept, we generated a bionic ear via 3D printing of a cell-seeded hydrogel matrix in the anatomic geometry of a human ear, along with an intertwined conducting polymer consisting of infused silver nanoparticles. This allowed for in vitro culturing of cartilage tissue around an inductive coil antenna in the ear, which subsequently enables readout of inductively-coupled signals from cochlea-shaped electrodes. The printed ear exhibits enhanced auditory sensing for radio frequency reception, and complementary left and right ears can listen to stereo audio music. Overall, our approach suggests a means to intricately merge biologic and nanoelectronic functionalities via 3D printing.

  13. 3D printed bionic ears.

    PubMed

    Mannoor, Manu S; Jiang, Ziwen; James, Teena; Kong, Yong Lin; Malatesta, Karen A; Soboyejo, Winston O; Verma, Naveen; Gracias, David H; McAlpine, Michael C

    2013-06-12

    The ability to three-dimensionally interweave biological tissue with functional electronics could enable the creation of bionic organs possessing enhanced functionalities over their human counterparts. Conventional electronic devices are inherently two-dimensional, preventing seamless multidimensional integration with synthetic biology, as the processes and materials are very different. Here, we present a novel strategy for overcoming these difficulties via additive manufacturing of biological cells with structural and nanoparticle derived electronic elements. As a proof of concept, we generated a bionic ear via 3D printing of a cell-seeded hydrogel matrix in the anatomic geometry of a human ear, along with an intertwined conducting polymer consisting of infused silver nanoparticles. This allowed for in vitro culturing of cartilage tissue around an inductive coil antenna in the ear, which subsequently enables readout of inductively-coupled signals from cochlea-shaped electrodes. The printed ear exhibits enhanced auditory sensing for radio frequency reception, and complementary left and right ears can listen to stereo audio music. Overall, our approach suggests a means to intricately merge biologic and nanoelectronic functionalities via 3D printing. PMID:23635097

  14. In Situ Monitoring of Microstructures during Subsequent Phase Transitions in the Olivine System up to 30 GPa and 1100 K Using 3D-XRD Single-Grain Analysis. Effects of Grain Size Evolution on the Stagnation of Slab.

    NASA Astrophysics Data System (ADS)

    Rosa, A. D.; Hilairet, N.; Ghosh, S.; Jacobs, J.; Perrillat, J. P.; Vaughan, G. B. M.; Garbarino, G.; Mezouar, N.; Merkel, S.

    2014-12-01

    Microstructures significantly influence the rheological properties of rocks and are important to understand geodynamical processes such as the descent of slabs. For example, grain size reductions during phase transitions in the dominant upper mantle constituent, olivine, to its high-pressure polymorphs wadsleyite and ringwoodite have been related to the stagnation of slabs in the transition zone. Detailed studies of the microstructure development, underlying transformation mechanism and transformation kinetics are needed in order to assess the effects of these phase transformations on the rheological properties of the slab material and to build reliable models of mantle flow and slab subduction behaviors. So far, the experimental studies dedicated to this theme were mostly based on ex situ techniques (e.g. electron microscopy of quenched products).In this contribution, we present detailed results form in situ single-grain analysis on the evolution of microstructures during the succession of phase transitions in Mg2SiO4*H2O. We used a new approach based on in situ three dimensional-X-ray diffraction (3D-XRD) experiments performed up to 30 GPa and 1100 K using a resistively heated diamond anvil cell at the beam lines ID11 and ID27 of the ESRF. The individual orientations, crystallographic parameters and growth rates of numerous grains inside a polycrystalline sample have been monitored in situ at the high pressure and temperature conditions and while the material was transforming. These parameters have been used to infer grain size distributions, textural relations between parent and newly formed phase and their evolution with ongoing transformation, as well as changing PT conditions and transformation kinetics. This original dataset allows drawing a refined picture of phase transitions in the most abundant minerals of the Earth's upper mantle, shed new light on the origin of seismic anomalies at transition zone depth and provide new grounds for complex simulations

  15. Magnetic and orbital orders coupled to negative thermal expansion in Mott insulators, Ca2Ru1--xM xO4 (M = 3d transition metal ion)

    NASA Astrophysics Data System (ADS)

    Qi, Tongfei

    Ca2RuO4 is a structurally-driven Mott insulator with a metal-insulator (MI) transition at TMI = 357K, followed by a well-separated antiferromagnetic order at T N = 110 K. Slightly substituting Ru with a 3d transition metal ion M effectively shifts TMI and induces exotic magnetic behavior below TN. Moreover, M doping for Ru produces negative thermal expansion in Ca2Ru1-- xMxO4 (M = Cr, Mn, Fe or Cu); the lattice volume expands on cooling with a total volume expansion ratio, DeltaV/V, reaching as high as 1%. The onset of the negative thermal expansion closely tracks TMI and TN, sharply contrasting classic negative thermal expansion that shows no relevance to electronic properties. In addition, the observed negative thermal expansion occurs near room temperature and extends over a wide temperature interval. These findings underscores new physics driven by a complex interplay between orbital, spin and lattice degrees of freedom. These materials constitute a new class of Negative Thermal Expansion (NTE) materials with novel electronic and magnetic functions. KEYWORDS: Transition Metal Oxide, Ruthenate, Negative Thermal Expansion, Single crystal XRD, Invar Effect, Orbital Ordering, Magnetic Ordering, Jahn-Teller Effect.