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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. Electron collisions with Fe-peak elements: Forbidden transitions between the low lying valence states 3d{sup 6}, 3d{sup 5}4s, and 3d{sup 5}4p of Fe III

    SciTech Connect

    McLaughlin, B.M. . E-mail: b.mclaughlin@qub.ac.uk; Scott, M.P.; Sunderland, A.G.; Noble, C.J.; Burke, V.M.; Ramsbottom, C.A.; Reid, R.H.G.; Hibbert, A.; Bell, K.L.; Burke, P.G.

    2007-01-15

    Effective collision strengths are presented for the Fe-peak element Fe III at electron temperatures (T {sub e} in degrees Kelvin) in the range 2 x 10{sup 3} to 1 x 10{sup 6}. Forbidden transitions results are given between the 3d{sup 6}, 3d{sup 5}4s, and the 3d{sup 5}4p manifolds applicable to the modeling of laboratory and astrophysical plasmas.

  4. Flow transition with 2-D roughness elements in a 3-D channel

    NASA Technical Reports Server (NTRS)

    Liu, Zhining; Liu, Chaoquin; Mccormick, Stephen F.

    1993-01-01

    We develop a new numerical approach to study the spatially evolving instability of the streamwise dominant flow in the presence of roughness elements. The difficulty in handling the flow over the boundary surface with general geometry is removed by using a new conservative form of the governing equations and an analytical mapping. The numerical scheme uses second-order backward Euler in time, fourth-order central differences in all three spatial directions, and boundary-fitted staggered grids. A three-dimensional channel with multiple two-dimensional-type roughness elements is employed as the test case. Fourier analysis is used to decompose different Fourier modes of the disturbance. The results show that surface roughness leads to transition at lower Reynolds number than for smooth channels.

  5. 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.

  6. 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.

  7. 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.

  8. 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

  9. NFE approximation for the e/a determination for 3d-transition metal elements and their intermetallic compounds with Al and Zn

    NASA Astrophysics Data System (ADS)

    Sato, H.; Inukai, M.; Zijlstra, E. S.; Mizutani, U.

    2013-08-01

    First-principles full-potential linearized augmented plane wave (FLAPW) band calculations with subsequent FLAPW-Fourier analyses have been performed for elements from K to Cu in period 4 of the periodic table to determine the effective electrons per atom ratio (e/a). For the series of 3d-transition metals (TM), the determination of the square of the Fermi diameter ? , from which e/a is derived, has been recognized not to be straightforward because of the presence of a huge anomaly associated with the TM-d states across the Fermi level in the energy dispersion relation for electrons outside the muffin-tin sphere. The nearly free electron (NFE) approximation is newly devised to circumvent this difficulty. The centre of gravity energy ? is calculated from the energy distribution of the square of the Fourier coefficients for the FLAPW state ? . The NFE dispersion relation is constructed for the set of ? and ? in combination with the tetrahedron method. The resulting e/a values are distributed over positive numbers in the vicinity of unity for elements from Ti to Co. Instead, the e/a values for the early elements K, Ca and Sc and the late TM elements Ni and Cu were determined to be close to one, two, three, 0.50 and unity, respectively, using our previously designed local reading method. In addition, the composition dependence of e/a values for intermetallic compounds in X-TM (X = Al and Zn) alloy systems was studied to justify an appropriate choice between the local reading and NFE methods for respective elements.

  10. 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.

  11. 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.

  12. 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.

  13. Discrete elements for 3D microfluidics

    PubMed Central

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

    2014-01-01

    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. PMID:25246553

  14. 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

  15. 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.

  16. Electric dipole transitions for 3d64s-3d64p in Mn I

    NASA Astrophysics Data System (ADS)

    Kabakçı, Selda; Özdemir, Leyla; Usta, Betül Karaçoban

    2015-10-01

    We have calculated the logarithmic weighted oscillator strengths and transition probabilities (or rates) for 3d64s-3d64p electric dipole transitions in neutral manganese (Mn I, Z=25) by using two configuration interaction methods (the multiconfiguration Hartree-Fock (MCHF) method within the framework of Breit-Pauli relativistic corrections developed by Fischer and Cowan's relativistic Hartree-Fock (HFR) method). Results obtained have been compared with other calculations and experiments.

  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. X-ray Diffraction Study of Order-Disorder Phase Transition in CuMPt6 (M=3d Elements) Alloys

    NASA Astrophysics Data System (ADS)

    Ahmed, Ejaz; Takahashi, Miwako; Iwasaki, Hiroshi; Ohshima, Ken-ichi

    2009-01-01

    We investigated the ordering behavior of ternary CuMPt6 alloys with M=Ti, V, Cr, Mn, Fe, Co, and Ni by high-temperature polycrystalline X-ray diffraction. The alloys undergo a phase transition from the fcc disordered state to the Cu3Au-type ordered state, except for the alloy with M=Ni, in which only short-range order forms. The transition temperature Tc is highest (1593 K) for M=Ti and decreases almost monotonically with increasing atomic number to 1153 K for M=Co. The observed dependence of ordering tendency on the atomic number of M is discussed in the light of the theory of ordering in transition-metal alloys and its significance for the study of ordering in ternary alloys.

  20. Effect of 3d transition elements substitution for Ni in Ni2Mn1+xSn1-x on the phase stability and magnetic properties: A first principle investigation

    NASA Astrophysics Data System (ADS)

    Wang, Xu; Shang, Jia-Xiang; Wang, Fu-He; Jiang, Cheng-Bao; Xu, Hui-Bin

    2014-11-01

    In hope of understanding the origin of the 3d-transition elements doping effect on the phase stability and magnetic properties of the ferromagnetic shape memory Heusler alloy Ni-Mn-Sn, the Ni-Z-Mn-Sn system with Z=Ni, Cu, Co, Fe, Mn and Cr is investigated using first-principles calculations. The calculated results show that the energetically favorable magnetic order of the L21 structure is antiferromagnetic for Z=Ni and Cu, and ferromagnetic for the Z=Co, Fe, Mn and Cr. However, for L10 structure, the antiferromagnetic state has an energetical preference for each alloy. Accordingly, a magnetic transition accompanies with the martensite phase transformation and a large change in the magnetic moment can be observed in the alloys with the L21 under the ferromagnetic state, which is mainly dependent on the coupling behaviors of the doped atoms. The weak ferromagnetic coupling between the Ni/Cu and Mn, the strong ferromagnetic coupling between Co/Fe and Mn and the antiferromagnetic coupling between Mn/Cr and Mn play an important role on the magnetic order of L21 structures. Furthermore, the Bethe-Slater model is employed to gain a further understanding and regulation of the coupling behaviors of different doping elements, which is very sensitive to the interatomic distance. These calculated results may help in gaining an insight into the doping behavior of these transition metals and provide some theoretical aid to the material design.

  1. 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.

  2. Advances in 3D electromagnetic finite element modeling

    SciTech Connect

    Nelson, E.M.

    1997-08-01

    Numerous advances in electromagnetic finite element analysis (FEA) have been made in recent years. The maturity of frequency domain and eigenmode calculations, and the growth of time domain applications is briefly reviewed. A high accuracy 3D electromagnetic finite element field solver employing quadratic hexahedral elements and quadratic mixed-order one-form basis functions will also be described. The solver is based on an object-oriented C++ class library. Test cases demonstrate that frequency errors less than 10 ppm can be achieved using modest workstations, and that the solutions have no contamination from spurious modes. The role of differential geometry and geometrical physics in finite element analysis is also discussed.

  3. 3D finite element simulations of high velocity projectile impact

    NASA Astrophysics Data System (ADS)

    Ožbolt, Joško; İrhan, Barış; Ruta, Daniela

    2015-09-01

    An explicit three-dimensional (3D) finite element (FE) code is developed for the simulation of high velocity impact and fragmentation events. The rate sensitive microplane material model, which accounts for large deformations and rate effects, is used as a constitutive law. In the code large deformation frictional contact is treated by forward incremental Lagrange multiplier method. To handle highly distorted and damaged elements the approach based on the element deletion is employed. The code is then used in 3D FE simulations of high velocity projectile impact. The results of the numerical simulations are evaluated and compared with experimental results. It is shown that it realistically predicts failure mode and exit velocities for different geometries of plain concrete slab. Moreover, the importance of some relevant parameters, such as contact friction, rate sensitivity, bulk viscosity and deletion criteria are addressed.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. A finite element solver for 3-D compressible viscous flows

    NASA Technical Reports Server (NTRS)

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

    1990-01-01

    Computation of the flow field inside a space shuttle main engine (SSME) requires the application of state of the art computational fluid dynamic (CFD) technology. Several computer codes are under development to solve 3-D flow through the hot gas manifold. Some algorithms were designed to solve the unsteady compressible Navier-Stokes equations, either by implicit or explicit factorization methods, using several hundred or thousands of time steps to reach a steady state solution. A new iterative algorithm is being developed for the solution of the implicit finite element equations without assembling global matrices. It is an efficient iteration scheme based on a modified nonlinear Gauss-Seidel iteration with symmetric sweeps. The algorithm is analyzed for a model equation and is shown to be unconditionally stable. Results from a series of test problems are presented. The finite element code was tested for couette flow, which is flow under a pressure gradient between two parallel plates in relative motion. Another problem that was solved is viscous laminar flow over a flat plate. The general 3-D finite element code was used to compute the flow in an axisymmetric turnaround duct at low Mach numbers.

  9. 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.

  10. 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.

  11. 3D finite element model for treatment of cleft lip

    NASA Astrophysics Data System (ADS)

    Jiao, Chun; Hong, Dongming; Lu, Hongbing; Wang, Jianqi; Lin, Qin; Liang, Zhengrong

    2009-02-01

    Cleft lip is a congenital facial deformity with high occurrence rate in China. Surgical procedure involving Millard or Tennison methods is usually employed for treatment of cleft lip. However, due to the elasticity of the soft tissues and the mechanical interaction between skin and maxillary, the occurrence rate of facial abnormality or dehisce is still high after the surgery, leading to multiple operations of the patient. In this study, a framework of constructing a realistic 3D finite element model (FEM) for the treatment of cleft lip has been established. It consists of two major steps. The first one is the reconstruction of a 3D geometrical model of the cleft lip from scanning CT data. The second step is the build-up of a FEM for cleft lip using the geometric model, where the material property of all the tetrahedrons was calculated from the CT densities directly using an empirical curve. The simulation results demonstrated (1) the deformation procedure of the model step-by-step when forces were applied, (2) the stress distribution inside the model, and (3) the displacement of all elements in the model. With the computer simulation, the minimal force of having the cleft be repaired is predicted, as well as whether a given force sufficient for the treatment of a specific individual. It indicates that the proposed framework could integrate the treatment planning with stress analysis based on a realistic patient model.

  12. 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.

  13. Correlated electron pseudopotentials for 3d-transition metals

    NASA Astrophysics Data System (ADS)

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

    2015-02-01

    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.

  14. 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.

  15. 3-D Finite Element Analyses of the Egan Cavern Field

    SciTech Connect

    Klamerus, E.W.; Ehgartner, B.L.

    1999-02-01

    Three-dimensional finite element analyses were performed for the two gas-filled storage caverns at the Egan field, Jennings dome, Louisiana. The effects of cavern enlargement on surface subsidence, storage loss, and cavern stability were investigated. The finite element model simulated the leaching of caverns to 6 and 8 billion cubic feet (BCF) and examined their performance at various operating conditions. Operating pressures varied from 0.15 psi/ft to 0.9 psi/ft at the bottom of the lowest cemented casing. The analysis also examined the stability of the web or pillar of salt between the caverns under differential pressure loadings. The 50-year simulations were performed using JAC3D, a three dimensional finite element analysis code for nonlinear quasistatic solids. A damage criterion based on onset of dilatancy was used to evaluate cavern instability. Dilation results from the development of microfractures in salt and, hence, potential increases in permeability onset occurs well before large scale failure. The analyses predicted stable caverns throughout the 50-year period for the range of pressures investigated. Some localized salt damage was predicted near the bottom walls of the caverns if the caverns are operated at minimum pressure for long periods of time. Volumetric cavern closures over time due to creep were moderate to excessive depending on the salt creep properties and operating pressures. However, subsidence above the cavern field was small and should pose no problem, to surface facilities.

  16. 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.

  17. Structure and magnetic exchange in heterometallic 3d-3d transition metal triethanolamine clusters.

    PubMed

    Langley, Stuart K; Chilton, Nicholas F; Moubaraki, Boujemaa; Murray, Keith S

    2012-01-21

    Synthetic methods are described that have resulted in the formation of seven heterometallic complexes, all of which contain partially deprotonated forms of the ligand triethanolamine (teaH(3)). These compounds are [Mn(III)(4)Co(III)(2)Co(II)(2)O(2)(teaH(2))(2)(teaH)(0.82)(dea)(3.18)(O(2)CMe)(2)(OMe)(2)](BF(4))(2)(O(2)CMe)(2)·3.18MeOH·H(2)O (1), [Mn(II)(2)Mn(III)(2)Co(III)(2)(teaH)(4)(OMe)(2)(acac)(4)](NO(3))(2)·2MeOH (2), [Mn(III)(2)Ni(II)(4)(teaH)(4)(O(2)CMe)(6)]·2MeCN (3), [Mn(III)(2)Co(II)(2)(teaH)(2)(sal)(2)(acac)(2)(MeOH)(2)]·2MeOH (4), [Mn(II)(2)Fe(III)(2)(teaH)(2)(paa)(4)](NO(3))(2)·2MeOH·CH(2)Cl(2) (5), [Mn(II)Mn(III)(2)Co(III)(2)O(teaH)(2)(dea)(Iso)(OMe)(F)(2)(Phen)(2)](BF(4))(NO(3))·3MeOH (6) and [Mn(II)(2)Mn(III)Co(III)(2)(OH)(teaH)(3)(teaH(2))(acac)(3)](NO(3))(2)·3CH(2)Cl(2) (7). All of the compounds contain manganese, combined with 3d transition metal ions such as Fe, Co and Ni. The crystal structures are described and examples of 'rods', tetranuclear 'butterfly' and 'triangular' Mn(3) cluster motifs, flanked in some cases by diamagnetic cobalt(III) centres, are presented. Detailed DC and AC magnetic susceptibility and magnetization studies, combined with spin Hamiltonian analysis, have yielded J values and identified the spin ground states. In most cases, the energies of the low-lying excited states have also been obtained. The features of note include the 'inverse butterfly' spin arrangement in 2, 4 and 5. A S = 5/2 ground state occurs, for the first time, in the Mn(III)(2)Mn(II) triangular moiety within 6, the many other reported [Mn(3)O](6+) examples having S = ½ or 3/2 ground states. Compound 7 provides the first example of a Mn(II)(2)Mn(III) triangle, here within a pentanuclear Mn(3)Co(2) cluster. PMID:22113523

  18. 3D finite element simulation of TIG weld pool

    NASA Astrophysics Data System (ADS)

    Kong, X.; Asserin, O.; Gounand, S.; Gilles, P.; Bergheau, J. M.; Medale, M.

    2012-07-01

    The aim of this paper is to propose a three-dimensional weld pool model for the moving gas tungsten arc welding (GTAW) process, in order to understand the main factors that limit the weld quality and improve the productivity, especially with respect to the welding speed. Simulation is a very powerful tool to help in understanding the physical phenomena in the weld process. A 3D finite element model of heat and fluid flow in weld pool considering free surface of the pool and traveling speed has been developed for the GTAW process. Cast3M software is used to compute all the governing equations. The free surface of the weld pool is calculated by minimizing the total surface energy. The combined effects of surface tension gradient, buoyancy force, arc pressure, arc drag force to drive the fluid flow is included in our model. The deformation of the weld pool surface and the welding speed affect fluid flow, heat flow and thus temperature gradients and molten pool dimensions. Welding trials study is presented to compare our numerical results with macrograph of the molten pool.

  19. Dynamics of free subduction from 3-D boundary element modeling

    NASA Astrophysics Data System (ADS)

    Li, Zhong-Hai; Ribe, Neil M.

    2012-06-01

    In order better to understand the physical mechanisms underlying free subduction, we perform three-dimensional boundary-element numerical simulations of a dense fluid sheet with thickness h and viscosity η2 sinking in an `ambient mantle' with viscosity η1. The mantle layer is bounded above by a traction-free surface, and is either (1) infinitely deep or (2) underlain by a rigid boundary at a finite depth H + d, similar to the typical geometry used in laboratory experiments. Instantaneous solutions in configuration (1) show that the sheet's dimensionless `stiffness' S determines whether the slab's sinking speed is controlled by the viscosity of the ambient mantle (S < 1) or the viscosity of the sheet itself (S > 10). Time-dependent solutions with tracers in configuration (2) demonstrate a partial return flow around the leading edge of a retreating slab and return flow around its sides. The extra `edge drag' exerted by the flow around the sides causes transverse deformation of the slab, and makes the sinking speed of a 3-D slab up to 40% less than that of a 2-D slab. A systematic investigation of the slab's interaction with the bottom boundary as a function of η2/η1 and H/h delineates a rich regime diagram of different subduction modes (trench retreating, slab folding, trench advancing) and reveals a new `advancing-folding' mode in which slab folding is preceded by advancing trench motion. The solutions demonstrate that mode selection is controlled by the dip of the leading edge of the slab at the time when it first encounters the bottom boundary.

  20. Effect of a 3D surface depression on boundary layer transition

    NASA Astrophysics Data System (ADS)

    Xu, Hui; Mughal, Shahid; Sherwin, Spencer J.

    2015-11-01

    The influence of a three-dimensional surface depression on the transitional boundary layer is investigated numerically. In the boundary layer transition, the primary mode is a Tollmien-Schlichting (TS) wave which is a viscous instability. These modes are receptive to surface roughness interacting with free stream disturbances and/or surface vibrations. In this paper, numerical calculations are carried out to investigate the effect of the depression on instability of the boundary layer. In order to implement linear analysis, two/three (2D/3D)-dimensional nonlinear Navier-Stokes equations are solved by spectral element method to generate base flows in a sufficient large domain. The linear analyses are done by the parabolic stability equations (PSE). Finally, a DNS calculation is done to simulate the boundary layer transition.

  1. 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

  2. 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.

  3. Lagrange and average interpolation over 3D anisotropic elements

    NASA Astrophysics Data System (ADS)

    Acosta, Gabriel

    2001-10-01

    An average interpolation is introduced for 3-rectangles and tetrahedra, and optimal order error estimates in the H1 norm are proved. The constant in the estimate depends "weakly" (improving the results given in Durán (Math. Comp. 68 (1999) 187-199) on the uniformity of the mesh in each direction. For tetrahedra, the constant also depends on the maximum angle of the element. On the other hand, merging several known results (Acosta and Durán, SIAM J. Numer. Anal. 37 (1999) 18-36; Durán, Math. Comp. 68 (1999) 187-199; Krízek, SIAM J. Numer. Anal. 29 (1992) 513-520; Al Shenk, Math. Comp. 63 (1994) 105-119), we prove optimal order error for the -Lagrange interpolation in W1,p, p>2, with a constant depending on p as well as the maximum angle of the element. Again, under the maximum angle condition, optimal order error estimates are obtained in the H1 norm for higher degree interpolations.

  4. 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.

  5. Resonant x-ray scattering in 3d-transition-metal oxides: Anisotropy and charge orderings

    NASA Astrophysics Data System (ADS)

    Subías, G.; García, J.; Blasco, J.; Herrero-Martín, J.; Sánchez, M. C.

    2009-11-01

    The structural, magnetic and electronic properties of transition metal oxides reflect in atomic charge, spin and orbital degrees of freedom. Resonant x-ray scattering (RXS) allows us to perform an accurate investigation of all these electronic degrees. RXS combines high-Q resolution x-ray diffraction with the properties of the resonance providing information similar to that obtained by atomic spectroscopy (element selectivity and a large enhancement of scattering amplitude for this particular element and sensitivity to the symmetry of the electronic levels through the multipole electric transitions). Since electronic states are coupled to the local symmetry, RXS reveals the occurrence of symmetry breaking effects such as lattice distortions, onset of electronic orbital ordering or ordering of electronic charge distributions. We shall discuss the strength of RXS at the K absorption edge of 3d transition-metal oxides by describing various applications in the observation of local anisotropy and charge disproportionation. Examples of these resonant effects are (I) charge ordering transitions in manganites, Fe3O4 and ferrites and (II) forbidden reflections and anisotropy in Mn3+ perovskites, spinel ferrites and cobalt oxides. In all the studied cases, the electronic (charge and/or anisotropy) orderings are determined by the structural distortions.

  6. Resonant excitation channels in the 3d10-3d94s and 3d10-3d94p transitions of nickel-like Mo14+ and Zr12+

    NASA Astrophysics Data System (ADS)

    Fournier, K. B.; Goldstein, W. H.; May, M.; Finkenthal, M.; Terry, J. L.

    1996-05-01

    At energies below the threshold for direct electron impact excitation, resonant excitations can make a significant contribution to the total excitation rate of a given energy level. In this paper, the rates of resonant excitation into the levels of the 3d94s and 3d94p configurations of Mo14+ have been calculated using a fully relativistic, multiconfiguration atomic structure code and detailed accounting of energy levels. By including the effects of resonant excitations in collisional-radiative models for the spectrum of Ni I-like Mo14+ and (by isoelectronic scaling) Zr12+, the ratio of the emissivity of the 3d10-4d94s E2 transitions to the emissivity of the 3d10-3d94p E1 transitions is greatly enhanced, and sensitivity to electron temperature in the ratio is introduced. This ratio is density sensitive for ne>=1013 cm-3, and therefore, given knowledge of either local temperature or density conditions, the E2-E1 ratio can serve as a diagnostic for local conditions in magnetically confined fusion plasmas. The current work demonstrates the need to include resonant excitations in collisional-radiative models of the soft x-ray emission of nickel-like ions. Good agreement is found between measurements of E1 and E2 line brightness ratios made in a tokamak plasma, and the predictions of collisional-radiative models in the present work.

  7. Transition zone structure beneath NE China from 3D waveform modelling: Subduction related plumes

    NASA Astrophysics Data System (ADS)

    Tang, Y.; Grand, S. P.; Niu, F.

    2013-12-01

    Seismic tomography is currently used to image deep structure on global and local scales. However, tomography inversions usually underestimate amplitudes and likely cannot resolve narrow slow anomalies in the deep mantle. Careful modelling of waveform distortions has the potential to provide better constraints on small scale anomalies in the mantle. We observed strong waveform distortions from several earthquakes that propagated through a low velocity anomaly in the mantle transition zone beneath the Changbaishan volcanic center, Northeast China. The slow anomaly was recently found by tomography results using the NECESSArray. For each earthquake, there exists a cluster of stations whose S-wave amplitude is substantially higher than the other stations. Also, at the stations near the edges of the cluster, the recorded S waves become more complex, usually featuring two pulses with smaller amplitude. We used the spectral-element method (SPECFEM3D) to construct 3D waveforms using the tomographic model as a starting input model. Synthetic modeling indicated that the observed large amplitude and double arrivals for each cluster can be explained by a strong low velocity anomaly with a diameter of ~200 km surrounded by high velocities in the transition zone. The velocity contrast between the slow anomaly and the surrounding medium is at least 8%, which is double that found in the original tomographic model. The large velocity contrast (8%) cannot be the velocity contrast between the slab and normal transition zone mantle because if this were the case a travel time misfit with observed data to the west would result in. We speculate that the slow anomaly is a manifestation of a return flow upwelling through a slab gap in the mantle transition zone that feeds Changbaishan volcanism. The upwelling mantle is likely hot, and the heat source may come from warm, buoyant sub-lithospheric mantle entrained with the sinking lithosphere that requires an opening to rise.

  8. Magnetic Behavior of 3d Transition Metals in Silicon Carbide

    NASA Astrophysics Data System (ADS)

    Miao, Maosheng; Lambrecht, Walter R. L.

    2002-03-01

    The magnetic properties of cubic silicon carbide (SiC) doped by first row transition metals (TM) are studied within the local spin density functional approach using the linearized muffin-tin orbital method in the atomic sphere approximation. It is found that the couplings between the TM d orbitals and the dangling bond states are stronger for the Si site doping, which gives a larger e-t2 splitting. The stronger coupling also delocalizes the t2 states and hence reduces the spin polarization. As a result the TMs tend to have a low spin configuration at the Si site and a high spin one at the C site. On the other hand, the strong couplings lower the formation energy at the Si site and TMs prefer to dope the Si site in both the Si-rich and C-rich limits. For Si site doping, Cr and Mn exhibit the most pronounced magnetic behavior with Cr favoring ferromagnetic and Mn antiferromagnetic nearest neighbor coupling.

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. 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.

  14. 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

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. An augmented Lagrangian finite element formulation for 3D contact of biphasic tissues.

    PubMed

    Guo, Hongqiang; Spilker, Robert L

    2014-01-01

    Biphasic contact analysis is essential to obtain a complete understanding of soft tissue biomechanics, and the importance of physiological structure on the joint biomechanics has long been recognised; however, up to date, there are no successful developments of biphasic finite element contact analysis for three-dimensional (3D) geometries of physiological joints. The aim of this study was to develop a finite element formulation for biphasic contact of 3D physiological joints. The augmented Lagrangian method was used to enforce the continuity of contact traction and fluid pressure across the contact interface. The biphasic contact method was implemented in the commercial software COMSOL Multiphysics 4.2(®) (COMSOL, Inc., Burlington, MA). The accuracy of the implementation was verified using 3D biphasic contact problems, including indentation with a flat-ended indenter and contact of glenohumeral cartilage layers. The ability of the method to model multibody biphasic contact of physiological joints was proved by a 3D knee model. The 3D biphasic finite element contact method developed in this study can be used to study the biphasic behaviours of the physiological joints. PMID:23181617

  1. Charged-particle Gun Design with 3D Finite-element Methods

    NASA Astrophysics Data System (ADS)

    Humphries, Stanley

    2002-04-01

    The DARHT second-axis injector poses a major challenge for computer simulation. The relativistic electrons are subject to strong beam-generated electric and magnetic forces. The beam and applied fields are fully three-dimensional. Furthermore, accurate field calculations at surfaces are critical to model Child-law emission. Although several 2D relativistic beam codes are available, there is presently no 3D tool that can address all important processes in the DARHT injector. As a result, we created the OmniTrak 3D finite-element code suite. This talk gives a basic tutorial on finite-element methods with emphasis on electron gun design via the ray-tracing technique. Four main areas are covered: 1) the mesh as a tool to organize space, 2) transformation of the Poisson equation through the minimum residual principle, 3) orbit tracking in a complex environment and 4) handling self-consistent beam-generated fields. The components of a volume mesh (elements, nodes and facets) are reviewed. We consider motivations for choosing a 3D mesh style: structured versus unstructured, tetrahedrons versus hexahedrons. We discuss methods for taking volume integrals over arbitrary hexahedrons through normal coordinates and shape functions, leading to the fundamental field equations. The special problems of 3D magnetic field solutions and the advantages of the reduced potential method are outlined. Accurate field interpolations for orbit calculations require fast identification of occupied elements. A method for fast element identification that also yields the orbit penetration point on the element surface is described. The final topics are the assignment of charge and current to meshes from calculated orbits and techniques for space-charge-limited emission from multiple arbitrary 3D surfaces.

  2. Numerical solution of 3-D magnetotelluric using vector finite element method

    NASA Astrophysics Data System (ADS)

    Prihantoro, Rudy; Sutarno, Doddy; Nurhasan

    2015-09-01

    Magnetotelluric (MT) is a passive electromagnetic (EM) method which measure natural variations of electric and magnetic vector fields at the Earth surface to map subsurface electrical conductivity/resistivity structure. In this study, we obtained numerical solution of three-dimensional (3-D) MT using vector finite element method by solving second order Maxwell differential equation describing diffusion of plane wave through the conductive earth. Rather than the nodes of the element, the edges of the element is used as a vector basis to overcome the occurrence of nonphysical solutions that usually faced by scalar (node based) finite element method. Electric vector fields formulation was used and the resulting system of equation was solved using direct solution method to obtain the electric vector field distribution throughout the earth resistivity model structure. The resulting MT response functions was verified with 1-D layered Earth and 3-D2 COMMEMI outcropping structure. Good agreement is achieved for both structure models.

  3. 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.

  4. 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. PMID:27015664

  5. 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.

  6. 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.

    2016-05-01

    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.

  7. 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.

  8. 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

  9. 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.

  10. A finite element analysis of a 3D auxetic textile structure for composite reinforcement

    NASA Astrophysics Data System (ADS)

    Ge, Zhaoyang; Hu, Hong; Liu, Yanping

    2013-08-01

    This paper reports the finite element analysis of an innovative 3D auxetic textile structure consisting of three yarn systems (weft, warp and stitch yarns). Different from conventional 3D textile structures, the proposed structure exhibits an auxetic behaviour under compression and can be used as a reinforcement to manufacture auxetic composites. The geometry of the structure is first described. Then a 3D finite element model is established using ANSYS software and validated by the experimental results. The deformation process of the structure at different compression strains is demonstrated, and the validated finite element model is finally used to simulate the auxetic behaviour of the structure with different structural parameters and yarn properties. The results show that the auxetic behaviour of the proposed structure increases with increasing compression strain, and all the structural parameters and yarn properties have significant effects on the auxetic behaviour of the structure. It is expected that the study could provide a better understanding of 3D auxetic textile structures and could promote their application in auxetic composites.

  11. 3D modeling of high-Tc superconductors by finite element software

    NASA Astrophysics Data System (ADS)

    Zhang, Min; Coombs, T. A.

    2012-01-01

    A three-dimensional (3D) numerical model is proposed to solve the electromagnetic problems involving transport current and background field of a high-Tc superconducting (HTS) system. The model is characterized by the E-J power law and H-formulation, and is successfully implemented using finite element software. We first discuss the model in detail, including the mesh methods, boundary conditions and computing time. To validate the 3D model, we calculate the ac loss and trapped field solution for a bulk material and compare the results with the previously verified 2D solutions and an analytical solution. We then apply our model to test some typical problems such as superconducting bulk array and twisted conductors, which cannot be tackled by the 2D models. The new 3D model could be a powerful tool for researchers and engineers to investigate problems with a greater level of complicity.

  12. 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.

  13. Element-specific X-ray phase tomography of 3D structures at the nanoscale.

    PubMed

    Donnelly, Claire; Guizar-Sicairos, Manuel; Scagnoli, Valerio; Holler, Mirko; Huthwelker, Thomas; Menzel, Andreas; Vartiainen, Ismo; Müller, Elisabeth; Kirk, Eugenie; Gliga, Sebastian; Raabe, Jörg; Heyderman, Laura J

    2015-03-20

    Recent advances in fabrication techniques to create mesoscopic 3D structures have led to significant developments in a variety of fields including biology, photonics, and magnetism. Further progress in these areas benefits from their full quantitative and structural characterization. We present resonant ptychographic tomography, combining quantitative hard x-ray phase imaging and resonant elastic scattering to achieve ab initio element-specific 3D characterization of a cobalt-coated artificial buckyball polymer scaffold at the nanoscale. By performing ptychographic x-ray tomography at and far from the Co K edge, we are able to locate and quantify the Co layer in our sample to a 3D spatial resolution of 25 nm. With a quantitative determination of the electron density we can determine that the Co layer is oxidized, which is confirmed with microfluorescence experiments. PMID:25839287

  14. 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.

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

    NASA Astrophysics Data System (ADS)

    Singh, Chandan; Saini, Jaswinder Singh

    2016-05-01

    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.

  16. Finite-element 3D simulation tools for high-current relativistic electron beams

    NASA Astrophysics Data System (ADS)

    Humphries, Stanley; Ekdahl, Carl

    2002-08-01

    The DARHT second-axis injector is a challenge for computer simulations. Electrons are subject to strong beam-generated forces. The fields are fully three-dimensional and accurate calculations at surfaces are critical. We describe methods applied in OmniTrak, a 3D finite-element code suite that can address DARHT and the full range of charged-particle devices. The system handles mesh generation, electrostatics, magnetostatics and self-consistent particle orbits. The MetaMesh program generates meshes of conformal hexahedrons to fit any user geometry. The code has the unique ability to create structured conformal meshes with cubic logic. Organized meshes offer advantages in speed and memory utilization in the orbit and field solutions. OmniTrak is a versatile charged-particle code that handles 3D electric and magnetic field solutions on independent meshes. The program can update both 3D field solutions from the calculated beam space-charge and current-density. We shall describe numerical methods for orbit tracking on a hexahedron mesh. Topics include: 1) identification of elements along the particle trajectory, 2) fast searches and adaptive field calculations, 3) interpolation methods to terminate orbits on material surfaces, 4) automatic particle generation on multiple emission surfaces to model space-charge-limited emission and field emission, 5) flexible Child law algorithms, 6) implementation of the dual potential model for 3D magnetostatics, and 7) assignment of charge and current from model particle orbits for self-consistent fields.

  17. 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.

  18. Collective strong coupling with homogeneous Rabi frequencies using a 3D lumped element microwave resonator

    NASA Astrophysics Data System (ADS)

    Angerer, Andreas; Astner, Thomas; Wirtitsch, Daniel; Sumiya, Hitoshi; Onoda, Shinobu; Isoya, Junichi; Putz, Stefan; Majer, Johannes

    2016-07-01

    We design and implement 3D-lumped element microwave cavities that spatially focus magnetic fields to a small mode volume. They allow coherent and uniform coupling to electron spins hosted by nitrogen vacancy centers in diamond. We achieve large homogeneous single spin coupling rates, with an enhancement of more than one order of magnitude compared to standard 3D cavities with a fundamental resonance at 3 GHz. Finite element simulations confirm that the magnetic field distribution is homogeneous throughout the entire sample volume, with a root mean square deviation of 1.54%. With a sample containing 1017 nitrogen vacancy electron spins, we achieve a collective coupling strength of Ω = 12 MHz, a cooperativity factor C = 27, and clearly enter the strong coupling regime. This allows to interface a macroscopic spin ensemble with microwave circuits, and the homogeneous Rabi frequency paves the way to manipulate the full ensemble population in a coherent way.

  19. 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.

  20. 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

  1. Electronic Structure, Donor and Acceptor Transitions, and Magnetism of 3d Impurities in In2O3 and ZnO

    SciTech Connect

    Raebiger, H.; Lany, S,; Zunger, A.

    2009-01-01

    3d transition impurities in wide-gap oxides may function as donor/acceptor defects to modify carrier concentrations, and as magnetic elements to induce collective magnetism. Previous first-principles calculations have been crippled by the LDA error, where the occupation of the 3d-induced levels is incorrect due to spurious charge spilling into the misrepresented host conduction band, and have only considered magnetism and carrier doping separately. We employ a band-structure-corrected theory, and present simultaneously the chemical trends for electronic properties, carrier doping, and magnetism along the series of 3d{sup 1}-3d{sup 8} transition-metal impurities in the representative wide-gap oxide hosts In{sub 2}O{sub 3} and ZnO. We find that most 3d impurities in In{sub 2}O{sub 3} are amphoteric, whereas in ZnO, the early 3d's (Sc, Ti, and V) are shallow donors, and only the late 3d's (Co and Ni) have acceptor transitions. Long-range ferromagnetic interactions emerge due to partial filling of 3d resonances inside the conduction band and, in general, require electron doping from additional sources.

  2. 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.

  3. 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.

  4. 3D Spectral Element Method Simulations Of The Seismic Response of Caracas (Venezuela) Basin

    NASA Astrophysics Data System (ADS)

    Delavaud, E.; Vilotte, J.; Festa, G.; Cupillard, P.

    2007-12-01

    We present here 3D numerical simulations of the response of the Caracas (Venezuela) valley up to 5 Hz for different scenarios of plane wave excitation based on the regional seismicity. Attention is focused on the effects of the 3D basin geometry and of the adjacent regional topography. The simulations are performed using Spectral Element method (SEM) together with an unstructured hexahedral mesh discretization and perfectly matched layers (PML). These simulations show 3D amplification phenomena associated with complex wave reflexion, diffraction and focalisation patterns linked to the geometry of the basin. Time and frequency analysis reveal some interesting features both in terms of amplification and energy residence in the basin. The low frequency amplification pattern is mainly controlled by the early response of the basin to the incident plane wave while the high frequency amplification patterns result mainly from late arrivals where complex 3D wave diffraction phenomena are dominating and the memory of the initial excitation is lost. Interestingly enough, it is shown that H/V method correctly predict the low frequency amplification pattern when apply to the late part of the recorded seismograms. The complex high frequency amplification pattern is shown to be associated with surface wave generation at, and propagation from, sharp edges of the basin. Importance of 3D phenomena is assessed by comparison with simple 2D simulations. Significant differences in terms of time of residence, energy and amplification levels point out the interest of complete 3D modeling. In conclusions some of the limitations associated with the use of unstructured hexahedral meshes will be adressed. Despite the use of unstructured meshing tool, modeling the geometry of geological basins remain a complex and time consuming task. Possible extensions using more elaborate techniques like non conforming domain decomposition will be also discussed in conclusion.

  5. 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.

  6. 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.

  7. Theoretical study on the alloying behavior of γ-uranium metal: γ-uranium alloy with 3d transition metals

    NASA Astrophysics Data System (ADS)

    Kurihara, Masayoshi; Hirata, Masaru; Sekine, Rika; Onoe, Jun; Nakamatsu, Hirohide

    2004-03-01

    We have investigated the alloying behavior of γ-uranium with 3d transition metals (TMs) using the relativistic discrete-variational Dirac-Fock-Slater (DV-DFS) method. The d-orbital energy (Md) as an alloying parameter well reproduces the alloying behavior of γ-uranium metal with TMs: (1) in the case of a large Md value (Ti, V, Cr), the solubility of these TM elements in γ-uranium becomes large; (2) in the case of a middle Md value (Mn, Fe, Co), the tendency to form a uranium intermetallic compound with these elements becomes stronger; (3) in the case of a small Md value (Cu), the alloying element is insoluble in γ-uranium. The alloying behavior of γ-uranium with TMs is also discussed in terms of other parameters such as electronegativity and metallic radius.

  8. Parallel goal-oriented adaptive finite element modeling for 3D electromagnetic exploration

    NASA Astrophysics Data System (ADS)

    Zhang, Y.; Key, K.; Ovall, J.; Holst, M.

    2014-12-01

    We present a parallel goal-oriented adaptive finite element method for accurate and efficient electromagnetic (EM) modeling of complex 3D structures. An unstructured tetrahedral mesh allows this approach to accommodate arbitrarily complex 3D conductivity variations and a priori known boundaries. The total electric field is approximated by the lowest order linear curl-conforming shape functions and the discretized finite element equations are solved by a sparse LU factorization. Accuracy of the finite element solution is achieved through adaptive mesh refinement that is performed iteratively until the solution converges to the desired accuracy tolerance. Refinement is guided by a goal-oriented error estimator that uses a dual-weighted residual method to optimize the mesh for accurate EM responses at the locations of the EM receivers. As a result, the mesh refinement is highly efficient since it only targets the elements where the inaccuracy of the solution corrupts the response at the possibly distant locations of the EM receivers. We compare the accuracy and efficiency of two approaches for estimating the primary residual error required at the core of this method: one uses local element and inter-element residuals and the other relies on solving a global residual system using a hierarchical basis. For computational efficiency our method follows the Bank-Holst algorithm for parallelization, where solutions are computed in subdomains of the original model. To resolve the load-balancing problem, this approach applies a spectral bisection method to divide the entire model into subdomains that have approximately equal error and the same number of receivers. The finite element solutions are then computed in parallel with each subdomain carrying out goal-oriented adaptive mesh refinement independently. We validate the newly developed algorithm by comparison with controlled-source EM solutions for 1D layered models and with 2D results from our earlier 2D goal oriented

  9. 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.

  10. 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

  11. Equivalent Body Force Finite Elements Method and 3-D Earth Model Applied In 2004 Sumatra Earthquake

    NASA Astrophysics Data System (ADS)

    Qu, W.; Cheng, H.; Shi, Y.

    2015-12-01

    The 26 December 2004 Sumatra-Andaman earthquake with moment magnitude (Mw) of 9.1 to 9.3 is the first great earthquake recorded by digital broadband, high-dynamic-range seismometers and global positioning system (GPS) equipment, which recorded many high-quality geophysical data sets. The spherical curvature is not negligible in far field especially for large event and the real Earth is laterally inhomogeneity and the analytical results still are difficult to explain the geodetic measurements. We use equivalent body force finite elements method Zhang et al. (2015) and mesh the whole earth, to compute global co-seismic displacements using four fault slip models of the 2004 Sumatra earthquake provided by different authors. Comparisons of calculated co-seismic displacements and GPS show that the confidences are well in near field for four models, and the confidences are according to different models. In the whole four models, the Chlieh model (Chlieh et al., 2007) is the best as this slip model not only accord well with near field data but also far field data. And then we use the best slip model, Chlieh model to explore influence of three dimensional lateral earth structure on both layered spherically symmetric (PREM) and real 3-D heterogeneous earth model (Crust 1.0 model and GyPSuM). Results show that the effects of 3-D heterogeneous earth model are not negligible and decrease concomitantly with increasing distance from the epicenter. The relative effects of 3-D crust model are 23% and 40% for horizontal and vertical displacements, respectively. The effects of the 3-D mantle model are much smaller than that of 3-D crust model but with wider impacting area.

  12. 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. PMID:26856769

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. 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).

  18. Anomalous surface segregation behaviour of some 3d elements in ferromagnetic iron.

    PubMed

    Gupta, Michèle; Gupta, Raju P

    2013-10-16

    The segregation of Cr in Fe is known to be anomalous since the barrier for surface segregation of Cr is not determined by the topmost surface layer, as one would expect, but rather by the subsurface layer where the energy of segregation is much larger and endothermic. This has been attributed to a complex interaction involving the antiferromagnetism of Cr and the ferromagnetism of Fe. We report in this paper the results of our ab initio electronic structure calculations on the segregation behaviour of all the 3d elements on the (1 0 0) surface of ferromagnetic iron in the hope of better understanding this phenomenon. We find a similar behaviour for the segregation of the next antiferromagnetic 3d element Mn in Fe, where the subsurface layer is also found to block the segregation of Mn to the surface. On the other hand, ferromagnetic Co exhibits a normal segregation behaviour. The elements Sc, Cu and Ni do not form solid solutions with ferromagnetic iron. The early elements Ti and V are non-magnetic in their metallic states, but are strongly polarized by Fe, and develop magnetic moments which are aligned antiferromagnetically to those of Fe atoms. While the subsurface layer blocks the segregation of Ti to the surface, no blocking behaviour is found for the segregation of V. The segregation behaviour of all these elements is strongly correlated with the displacement of the solute atoms on the surface of Fe. The elements showing anomalous segregation behaviour are all displaced upwards on the surface, while those showing normal segregation are pulled inwards. These results indicate that the antiferromagnetism of the segregating element plays the key role in the anomalous segregation behaviour in Fe. PMID:24047767

  19. 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.

  20. 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

  1. 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.

  2. An accurate quadrature technique for the contact boundary in 3D finite element computations

    NASA Astrophysics Data System (ADS)

    Duong, Thang X.; Sauer, Roger A.

    2015-01-01

    This paper presents a new numerical integration technique for 3D contact finite element implementations, focusing on a remedy for the inaccurate integration due to discontinuities at the boundary of contact surfaces. The method is based on the adaptive refinement of the integration domain along the boundary of the contact surface, and is accordingly denoted RBQ for refined boundary quadrature. It can be used for common element types of any order, e.g. Lagrange, NURBS, or T-Spline elements. In terms of both computational speed and accuracy, RBQ exhibits great advantages over a naive increase of the number of quadrature points. Also, the RBQ method is shown to remain accurate for large deformations. Furthermore, since the sharp boundary of the contact surface is determined, it can be used for various purposes like the accurate post-processing of the contact pressure. Several examples are presented to illustrate the new technique.

  3. 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.

  4. 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

  5. Calculation by the finite element method of 3-D turbulent flow in a centrifugal pump

    NASA Astrophysics Data System (ADS)

    Combes, J. F.

    1992-02-01

    In order to solve industrial flow problems in complex geometries, a finite element code, N3S, was developed. It allows the computation of a wide variety of 2-D or 3-D unsteady incompressible flows, by solving the Reynolds averaged Navier-Stokes equations together with a k-epsilon turbulence model. Some recent developments of this code concern turbomachinery flows, where one has to take into account periodic boundary conditions, as well as Coriolis and centrifugal forces. The numerical treatment is based on a fractional step method: at each time step, an advection step is solved successively by means of a characteristic method; a diffusion step for the scalar terms; and finally, a Generalized Stokes Problem by using a preconditioned Uzawa algorithm. The space discretization uses a standard Galerkin finite element method with a mixed formulation for the velocity and pressure. An application is presented of this code to the flow inside a centrifugal pump which was extensively tested on several air and water test rigs, and for which many quasi-3-D or Euler calculations were reported. The present N3S calculation is made on a finite element mesh comprising about 28000 tetrahedrons and 43000 nodes.

  6. Dynamic Analysis of 2D Electromagnetic Resonant Optical Scanner Using 3D Finite Element Method

    NASA Astrophysics Data System (ADS)

    Hirata, Katsuhiro; Hong, Sara; Maeda, Kengo

    The optical scanner is a scanning device in which a laser beam is reflected by a mirror that can be rotated or oscillated. In this paper, we propose a new 2D electromagnetic resonant optical scanner that employs electromagnets and leaf springs. Torque characteristics and resonance characteristics of the scanner are analyzed using the 3D finite element method. The validity of the analysis is shown by comparing the characteristics inferred from the analysis with the characteristics of the prototype. Further, 2D resonance is investigated by introducing a superimposed-frequency current in a single coil.

  7. 3D Discrete Element Model with 1 Million Particles: an Example of Hydro-fracturing

    NASA Astrophysics Data System (ADS)

    Liu, C.; Pollard, D. D.

    2013-12-01

    The Discrete Element Method (DEM) permits large relative motion and breakage of elements, and does not require re-meshing, for example as would the Finite Element Method. DEM has a wide range of applications in the fields of solid-earth geophysics, geomechanics, mining engineering, and structural geology. However, due to the computational cost, particle numbers of discrete element models are generally less than a few tens of thousands, which limits the applications. A new 3D DEM system 'MatDEM' can complete dynamic simulations of one million particles. The conversion formulas between particle parameters and model mechanical properties were derived, and the conversion of energy in DEM can be simulated. In a recent paper (Liu et al., 2013, JGR), the analytical solutions of elastic properties and failure modes of a 2D close-packed discrete element model were proposed. Based on these theoretical results, it is easy to create materials using DEM, which have similar mechanical properties to rock. Given the mechanical properties and state of stress, geologists and engineers can investigate the characteristics of rock deformation and failure under different conditions. MatDEM provides an alternative way to study the micro-macro relationships of rock and soil, and the evolution of geologic structures. As an example, MatDEM was used to investigate the generation and development of fluid driven fractures around a micro pore. The simulation result of fractures of an anisotropic 3D model, which includes 1 million particles, is demonstrated. Via parallel computing technology, MatDEM may handle tens of millions of particles in near future. Left: Fluid pressure is applied in the pore to generate fractures. Right: Simulation results (black segments represent fractures).

  8. 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.

  9. 3d Transition Metal Adsorption Induced the valley-polarized Anomalous Hall Effect in Germanene

    NASA Astrophysics Data System (ADS)

    Zhou, P.; Sun, L. Z.

    2016-06-01

    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.

  10. 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.

  11. Description of a parallel, 3D, finite element, hydrodynamics-diffusion code

    SciTech Connect

    Milovich, J L; Prasad, M K; Shestakov, A I

    1999-04-11

    We describe a parallel, 3D, unstructured grid finite element, hydrodynamic diffusion code for inertial confinement fusion (ICF) applications and the ancillary software used to run it. The code system is divided into two entities, a controller and a stand-alone physics code. The code system may reside on different computers; the controller on the user's workstation and the physics code on a supercomputer. The physics code is composed of separate hydrodynamic, equation-of-state, laser energy deposition, heat conduction, and radiation transport packages and is parallelized for distributed memory architectures. For parallelization, a SPMD model is adopted; the domain is decomposed into a disjoint collection of subdomains, one per processing element (PE). The PEs communicate using MPI. The code is used to simulate the hydrodynamic implosion of a spherical bubble.

  12. 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

  13. 3D Multi-spectral Image-guided Near-infrared Spectroscopy using Boundary Element Method

    PubMed Central

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

    2010-01-01

    Image guided (IG) Near-Infrared spectroscopy (NIRS) has the ability to provide high-resolution metabolic and vascular characterization of tissue, with clinical applications in diagnosis of breast cancer. This method is specific to multimodality imaging where tissue boundaries obtained from alternate modalities such as MRI/CT, are used for NIRS recovery. IG-NIRS is severely limited in 3D by challenges such as volumetric meshing of arbitrary anatomical shapes and computational burden encountered by existing models which use finite element method (FEM). We present an efficient and feasible alternative to FEM using boundary element method (BEM). The main advantage is the use of surface discretization which is reliable and more easily generated than volume grids in 3D and enables automation for large number of clinical data-sets. The BEM has been implemented for the diffusion equation to model light propagation in tissue. Image reconstruction based on BEM has been tested in a multi-threading environment using four processors which provides 60% improvement in computational time compared to a single processor. Spectral priors have been implemented in this framework and applied to a three-region problem with mean error of 6% in recovery of NIRS parameters. PMID:21179380

  14. 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.

  15. 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.

  16. 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.

  17. 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.

  18. Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules.

    PubMed

    Doblhoff-Dier, Katharina; Meyer, Jörg; Hoggan, Philip E; Kroes, Geert-Jan; Wagner, Lucas K

    2016-06-14

    Transition metals and transition metal compounds are important to catalysis, photochemistry, and many superconducting systems. We study the performance of diffusion Monte Carlo (DMC) applied to transition metal containing dimers (TMCDs) using single-determinant Slater-Jastrow trial wavefunctions and investigate the possible influence of the locality and pseudopotential errors. We find that the locality approximation can introduce nonsystematic errors of up to several tens of kilocalories per mole in the absolute energy of Cu and CuH if Ar or Mg core pseudopotentials (PPs) are used for the 3d transition metal atoms. Even for energy differences such as binding energies, errors due to the locality approximation can be problematic if chemical accuracy is sought. The use of the Ne core PPs developed by Burkatzki et al. (J. Chem. Phys. 2008, 129, 164115), the use of linear energy minimization rather than unreweighted variance minimization for the optimization of the Jastrow function, and the use of large Jastrow parametrizations reduce the locality errors. In the second section of this article, we study the general performance of DMC for 3d TMCDs using a database of binding energies of 20 TMCDs, for which comparatively accurate experimental data is available. Comparing our DMC results to these data for our results that compare best with experiment, we find a mean unsigned error (MUE) of 4.5 kcal/mol. This compares well with the achievable accuracy in CCSDT(2)Q (MUE = 4.6 kcal/mol) and the best all-electron DFT results (MUE = 4.5 kcal/mol) for the same set of systems (Truhlar et al. J. Chem. Theory Comput. 2015, 11, 2036-2052). The mean errors in DMC depend less on the exchange-correlation functionals used to generate the trial wavefunction than the corresponding mean errors in the underlying DFT calculations. Furthermore, the QMC results obtained for each molecule individually vary less with the functionals used. These observations are relevant for systems such as

  19. Study of Photoionization Processes of 3d Transition Metal Compound CoCl2 Using Synchrotron Radiation

    SciTech Connect

    Goerguelueer, Oe.; Tutay, A.; Al-Hada, M.; Richter, T.; Zimmermann, P.; Martins, M.

    2007-04-23

    In this work, the photoionization processes of 3d transition metal compound CoCl2 have been investigated using monochromatized synchrotron radiation of the storage ring BESSY II and the atomic-molecular beam technique.

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

    DOE PAGESBeta

    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

  1. 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.

  2. 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

    2016-07-01

    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.

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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.

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

    PubMed Central

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

    2010-01-01

    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 °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. PMID:20175480

  9. 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.

  10. 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.

  11. 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

  12. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2014-05-01

    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.

  14. 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.

  15. 3d Transition Metal Adsorption Induced the valley-polarized Anomalous Hall Effect in Germanene.

    PubMed

    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

  16. 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.

  17. A novel method for vaginal cylinder treatment planning: a seamless transition to 3D brachytherapy

    PubMed Central

    Wu, Vincent; Wang, Zhou; Patil, Sachin

    2012-01-01

    Purpose Standard treatment plan libraries are often used to ensure a quick turn-around time for vaginal cylinder treatments. Recently there is increasing interest in transitioning from conventional 2D radiograph based brachytherapy to 3D image based brachytherapy, which has resulted in a substantial increase in treatment planning time and decrease in patient through-put. We describe a novel technique that significantly reduces the treatment planning time for CT-based vaginal cylinder brachytherapy. Material and methods Oncentra MasterPlan TPS allows multiple sets of data points to be classified as applicator points which has been harnessed in this method. The method relies on two hard anchor points: the first dwell position in a catheter and an applicator configuration specific dwell position as the plan origin and a soft anchor point beyond the last active dwell position to define the axis of the catheter. The spatial location of various data points on the applicator's surface and at 5 mm depth are stored in an Excel file that can easily be transferred into a patient CT data set using window operations and then used for treatment planning. The remainder of the treatment planning process remains unaffected. Results The treatment plans generated on the Oncentra MasterPlan TPS using this novel method yielded results comparable to those generated on the Plato TPS using a standard treatment plan library in terms of treatment times, dwell weights and dwell times for a given optimization method and normalization points. Less than 2% difference was noticed between the treatment times generated between both systems. Using the above method, the entire planning process, including CT importing, catheter reconstruction, multiple data point definition, optimization and dose prescription, can be completed in ~5–10 minutes. Conclusion The proposed method allows a smooth and efficient transition to 3D CT based vaginal cylinder brachytherapy planning. PMID:23349650

  18. 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.

  19. Novel Discrete Element Method for 3D non-spherical granular particles.

    NASA Astrophysics Data System (ADS)

    Seelen, Luuk; Padding, Johan; Kuipers, Hans

    2015-11-01

    Granular materials are common in many industries and nature. The different properties from solid behavior to fluid like behavior are well known but less well understood. The main aim of our work is to develop a discrete element method (DEM) to simulate non-spherical granular particles. The non-spherical shape of particles is important, as it controls the behavior of the granular materials in many situations, such as static systems of packed particles. In such systems the packing fraction is determined by the particle shape. We developed a novel 3D discrete element method that simulates the particle-particle interactions for a wide variety of shapes. The model can simulate quadratic shapes such as spheres, ellipsoids, cylinders. More importantly, any convex polyhedron can be used as a granular particle shape. These polyhedrons are very well suited to represent non-rounded sand particles. The main difficulty of any non-spherical DEM is the determination of particle-particle overlap. Our model uses two iterative geometric algorithms to determine the overlap. The algorithms are robust and can also determine multiple contact points which can occur for these shapes. With this method we are able to study different applications such as the discharging of a hopper or silo. Another application the creation of a random close packing, to determine the solid volume fraction as a function of the particle shape.

  20. 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

  1. 3D simulation of seismic wave propagation around a tunnel using the spectral element method

    NASA Astrophysics Data System (ADS)

    Lambrecht, L.; Friederich, W.

    2010-05-01

    We model seismic wave propagation in the environment of a tunnel for later application to reconnaissance. Elastic wave propagation can be simulated by different numerical techniques such as finite differences and pseudospectral methods. Their disadvantage is the lack of accuracy on free surfaces, numerical dispersion and inflexibility of the mesh. Here we use the software package SPECFEM3D_SESAME in an svn development version, which is based on the spectral element method (SEM) and can handle complex mesh geometries. A weak form of the elastic wave equation leads to a linear system of equations with a diagonal mass matrix, where the free surface boundary of the tunnel can be treated under realistic conditions and can be effectively implemented in parallel. We have designed a 3D external mesh including a tunnel and realistic features such as layers and holes to simulate elastic wave propagation in the zone around the tunnel. The source is acting at the tunnel surface so that we excite Rayleigh waves which propagate to the front face of the tunnel. A conversion takes place and a high amplitude S-wave is radiated in the direction of the tunnel axis. Reflections from perturbations in front of the tunnel can be measured by receivers implemented on the tunnel face. For a shallow tunnel the land surface has high influence on the wave propagation. By implementing additional receivers at this surface we intent to improve the prediction. It shows that the SEM is very capable to handle the complex geometry of the model and especially incorporates the free surfaces of the model.

  2. Development of a 3D finite element model of lens microcirculation

    PubMed Central

    2012-01-01

    Background It has been proposed that in the absence of a blood supply, the ocular lens operates an internal microcirculation system. This system delivers nutrients, removes waste products and maintains ionic homeostasis in the lens. The microcirculation is generated by spatial differences in membrane transport properties; and previously has been modelled by an equivalent electrical circuit and solved analytically. While effective, this approach did not fully account for all the anatomical and functional complexities of the lens. To encapsulate these complexities we have created a 3D finite element computer model of the lens. Methods Initially, we created an anatomically-correct representative mesh of the lens. We then implemented the Stokes and advective Nernst-Plank equations, in order to model the water and ion fluxes respectively. Next we complemented the model with experimentally-measured surface ionic concentrations as boundary conditions and solved it. Results Our model calculated the standing ionic concentrations and electrical potential gradients in the lens. Furthermore, it generated vector maps of intra- and extracellular space ion and water fluxes that are proposed to circulate throughout the lens. These fields have only been measured on the surface of the lens and our calculations are the first 3D representation of their direction and magnitude in the lens. Conclusion Values for steady state standing fields for concentration and electrical potential plus ionic and fluid fluxes calculated by our model exhibited broad agreement with observed experimental values. Our model of lens function represents a platform to integrate new experimental data as they emerge and assist us to understand how the integrated structure and function of the lens contributes to the maintenance of its transparency. PMID:22992294

  3. 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.

  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. 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.

  6. 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.

  7. 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

  8. 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.

  9. 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.

  10. 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.

  11. The ESyS_Particle: A New 3-D Discrete Element Model with Single Particle Rotation

    NASA Astrophysics Data System (ADS)

    Wang, Yucang; Mora, Peter

    In this paper, the Discrete Element Model (DEM) is reviewed, and the ESyS_Particle, our new version of DEM, is introduced. We particularly highlight some of the major physical concerns about DEMs and major differences between our model and most current DEMs. In the new model, single particle rotation is introduced and represented by a unit quaternion. For each 3-D particle, six degrees of freedom are employed: three for translational motion, and three for orientation. Six kinds of relative motions are permitted between two neighboring particles, and six interactions are transferred, i.e., radial, two shearing forces, twisting and two bending torques. The relative rotation between two particles is decomposed into two sequence-independent rotations such that all interactions due to the relative motions between interactive rigid bodies can be uniquely determined. This algorithm can give more accurate results because physical principles are obeyed. A theoretical analysis about how to choose the model parameters is presented. Several numerical tests have been carried out, the results indicate that most laboratory tests can be well reproduced using our model.

  12. 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. PMID:21676642

  13. 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.

  14. 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.

  15. 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.

  16. 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

  17. Robust and scalable 3-D geo-electromagnetic modelling approach using the finite element method

    NASA Astrophysics Data System (ADS)

    Grayver, Alexander V.; Bürg, Markus

    2014-07-01

    We present a robust and scalable solver for time-harmonic Maxwell's equations for problems with large conductivity contrasts, wide range of frequencies, stretched grids and locally refined meshes. The solver is part of the fully distributed adaptive 3-D electromagnetic modelling scheme which employs the finite element method and unstructured non-conforming hexahedral meshes for spatial discretization using the open-source software deal.II. We use the complex-valued electric field formulation and split it into two real-valued equations for which we utilize an optimal block-diagonal pre-conditioner. Application of this pre-conditioner requires the solution of two smaller real-valued symmetric problems. We solve them by using either a direct solver or the conjugate gradient method pre-conditioned with the recently introduced auxiliary space technique. The auxiliary space pre-conditioner reformulates the original problem in form of several simpler ones, which are then solved using highly efficient algebraic multigrid methods. In this paper, we consider the magnetotelluric case and verify our numerical scheme by using COMMEMI 3-D models. Afterwards, we run a series of numerical experiments and demonstrate that the solver converges in a small number of iterations for a wide frequency range and variable problem sizes. The number of iterations is independent of the problem size, but exhibits a mild dependency on frequency. To test the stability of the method on locally refined meshes, we have implemented a residual-based a posteriori error estimator and compared it with uniform mesh refinement for problems up to 200 million unknowns. We test the scalability of the most time consuming parts of our code and show that they fulfill the strong scaling assumption as long as each MPI process possesses enough degrees of freedom to alleviate communication overburden. Finally, we refer back to a direct solver-based pre-conditioner and analyse its complexity in time. The results show

  18. Discovery of a 3d-transition-metal-based ferromagnetic Kondo lattice system

    NASA Astrophysics Data System (ADS)

    Us Saleheen, Ahmad; Samanta, Tapas; Lepkowski, Daniel; Shankar, Alok; Prestigiacomo, Joseph; Dubenko, Igor; Quetz, Abdiel; McDougald, Roy, Jr.; McCandless, Gregory; Chan, Julia; Adams, Philip; Young, David; Ali, Naushad; Stadler, Shane

    2015-03-01

    The formation of a Kondo lattice results in a wide variety of exotic phenomena associated with the competition between the Kondo effect and the RKKY interaction, such as heavy fermions, non-Fermi liquid behavior, unconventional superconductivity, and so on. A quantum critical point (QCP) has been frequently observed at the boundaries of competing phases for antiferromagnetic materials. However, the existence of a ferromagnetic (FM) QCP is unclear. Moreover, FM Kondo lattices are rare. Here we report the discovery of a FM Kondo lattice system Mn1-xFexCoGe, which is the first example of a 3d-metal-based system (i.e., not rare-earth-based). Resistivity, magnetic susceptibility, heat capacity and thermopower studies on a single crystal sample indicate that the anisotropic FM kondo lattice has formed along c-axis. The signature of a spin density wave transition was also observed above the Kondo minimum, below which the resistivity follows a log(T) behavior. This work was supported by the U.S. Department of Energy (Grant Nos. DE-FG02-13ER46946 and DE-FG02-06ER46291).

  19. Quantum Criticality of Topological Phase Transitions in 3D Interacting Electronic Systems

    NASA Astrophysics Data System (ADS)

    Moon, Eun Gook; Yang, Bohm-Jung; Isobe, Hiroki; Nagaosa, Naoto

    2014-03-01

    We investigate the quantum criticality of topological phase transitions in three dimensional (3D) interacting electronic systems lacking either the time-reversal symmetry or the inversion symmetry. The minimal model, Weyl fermions with anisotropic dispersion relation, is suggested as the quantum critical theory based on the zerochirality condition. The interplay between the fermions and the long range Coulomb interaction is investigated by the standard renormalization group (RG) approach. We find that the quantum fluctuations of the anisotropic Weyl fermions induce the anisotropic partial screening of the Coulomb interaction, which eventually makes the Coulomb interaction irrelevant. It is in sharp contrast to the quantum criticality of conventional semi-metallic phases such as graphene where physical quantities receive logarithmic corrections from the marginal Coulomb interaction. Thus, the critical point is described by the non-interacting fermion theory allowing the complete theoretical understanding of the problem. The renormalized Coulomb potential shows the anisotropic power law. Its physical consequence is further illustrated by the screening problem of a charged impurity due to anisotropic Weyl fermions.

  20. 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}|.

  1. High-coverage stable structures of 3d transition metal intercalated bilayer graphene.

    PubMed

    Liao, Ji-Hai; Zhao, Yu-Jun; Tang, Jia-Jun; Yang, Xiao-Bao; Xu, Hu

    2016-06-01

    Alkali-metal intercalated graphite and graphene have been intensively studied for decades, where alkali-metal atoms are found to form ordered structures at the hollow sites of hexagonal carbon rings. Using first-principles calculations, we have predicted various stable structures of high-coverage 3d transition metal (TM) intercalated bilayer graphene (BLG) stabilized by the strain. Specifically, with reference to the bulk metal, Sc and Ti can form stable TM-intercalated BLG without strain, while the stabilization of Fe, Co, and Ni intercalated BLG requires the biaxial strain of over 7%. Under the biaxial strain ranging from 0% to 10%, there are four ordered sandwich structures for Sc with the coverage of 0.25, 0.571, 0.684, and 0.75, in which the Sc atoms are all distributed homogenously instead of locating at the hollow sites. According to the phase diagram, a homogenous configuration of C8Ti3C8 with the coverage of 0.75 and another inhomogeneous structure with the coverage of 0.692 were found. The electronic and magnetic properties as a function of strain were also analyzed to indicate that the strain was important for the stabilities of the high-coverage TM-intercalated BLG. PMID:27167998

  2. 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.

  3. 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.

  4. Kh a 1,2 hyperesatellites of 3d transition metals and their photoexcitation energy dependence.

    SciTech Connect

    Diamant, R.; Kao, C.; Huotari, S; Hamalainen, K; Sharon, R; Deutsch, M.

    2009-06-25

    Hollow atoms in which the K shell is empty while the outer shells are populated allow studying a variety of important and unusual properties of atoms. The diagram x-ray emission lines of such atoms, the K{sup h} {alpha}{sub 1,2} hypersatellites (HSs), were measured for the 3d transition metals, Z = 23-30, with a high energy resolution using photoexcitation by monochromatized synchrotron radiation. Good agreement with ab initio relativistic multiconfigurational Dirac-Fock calculations was found. The measured HS intensity variation with the excitation energy yields accurate values for the excitation thresholds, excludes contributions from shake-up processes, and indicates domination near threshold of a nonshake process. The Z variation of the HS shifts from the diagram line K{alpha}{sub 1,2}, the K{sup h}{alpha}{sub 1}-K{sup h}{alpha}{sub 2} splitting, and the K{sup h}{alpha}{sub 1}/K{sup h}{alpha}{sub 2} intensity ratio, derived from the measurements, are also discussed with a particular emphasis on the QED corrections and Breit interaction.

  5. 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.

  6. 3D parallel computations of turbofan noise propagation using a spectral element method

    NASA Astrophysics Data System (ADS)

    Taghaddosi, Farzad

    2006-12-01

    A three-dimensional code has been developed for the simulation of tone noise generated by turbofan engine inlets using computational aeroacoustics. The governing equations are the linearized Euler equations, which are further simplified to a set of equations in terms of acoustic potential, using the irrotational flow assumption, and subsequently solved in the frequency domain. Due to the special nature of acoustic wave propagation, the spatial discretization is performed using a spectral element method, where a tensor product of the nth-degree polynomials based on Chebyshev orthogonal functions is used to approximate variations within hexahedral elements. Non-reflecting boundary conditions are imposed at the far-field using a damping layer concept. This is done by augmenting the continuity equation with an additional term without modifying the governing equations as in PML methods. Solution of the linear system of equations for the acoustic problem is based on the Schur complement method, which is a nonoverlapping domain decomposition technique. The Schur matrix is first solved using a matrix-free iterative method, whose convergence is accelerated with a novel local preconditioner. The solution in the entire domain is then obtained by finding solutions in smaller subdomains. The 3D code also contains a mean flow solver based on the full potential equation in order to take into account the effects of flow variations around the nacelle on the scattering of the radiated sound field. All aspects of numerical simulations, including building and assembling the coefficient matrices, implementation of the Schur complement method, and solution of the system of equations for both the acoustic and mean flow problems are performed on multiprocessors in parallel using the resources of the CLUMEQ Supercomputer Center. A large number of test cases are presented, ranging in size from 100 000-2 000 000 unknowns for which, depending on the size of the problem, between 8-48 CPU's are

  7. 3D Imaging of Brittle/Ductile transition of the crust beneath the resurgent calderas

    NASA Astrophysics Data System (ADS)

    Tizzani, P.; Castaldo, R.; Pepe, S.; Solaro, G.

    2012-04-01

    Rheology is a crucial factor to understand the mechanical behaviour and evolution of the crust in young and tectonically active belts. The aim of this paper is to investigate the rheological properties of the crust beneath resurgent calderas as Long Valley caldera (California USA) and Campi Flegrei (Southern Italy). Through the rheological proprieties of the calderas area, we highlight the driving process that determine the cut off of the local seismicity [K. Ito, 1993]. In this context, we consider the thermal proprieties and mechanical heterogeneity of the crust in order to develop a 3D conductive time dependent thermal model of the upper crust beneath the two calderas. More specifically we integrate geophysical information (gravimetric, seismic and boreholes data) available for the considered area in FEM environment [Manconi A. et al., 2010]. We performed a numerical solution of Fourier equation to carry out an advance optimization of the real measured data. We produce a set of forward models and propose, in order to analyse and solve the statistical problem, the Monte Carlo optimization procedures as Genetic Algorithm [Manconi A. et al., 2009]. In particular we search for the heat production, the volume source distribution and the surface emissivity parameters that providing the best-fit of the geothermal profiles data measured at boreholes, by solving the non stationary heat flow equation (Campanian Ignimbrite eruption about 40 kyr for Campi Flegrei caldera and Bishop tuff eruption about 700 kyr for Long Valley caldera). The performed thermal fields allow us to obtain the rheological stratification of the crust beneath two resurgent calderas; the models suggest that the uprising of a ductile layer which connects the upper mantle to the volcanic feeding system could determine the stress conditions that controlled the distribution of seismicity. In fact, the computed 3D imaging of Brittle/Ductile transition well agrees with the seismic hypocentral distribution

  8. Electronic properties of 3d transitional metal pnictides: A comparative study by optical spectroscopy

    NASA Astrophysics Data System (ADS)

    Cheng, B.; Hu, B. F.; Chen, R. Y.; Xu, G.; Zheng, P.; Luo, J. L.; Wang, N. L.

    2012-10-01

    Single-crystalline KFe2As2 and CaT2As2 (T=Fe, Co, Ni, and Cu) are synthesized and investigated by resistivity, susceptibility, and optical spectroscopy. It is found that CaCu2As2 exhibits a similar transition to the lattice abrupt collapse transitions discovered in CaFe2(As1-xPx)2 and Ca1-xRxFe2As2 (R = rare-earth element). The resistivity of KFe2As2 and CaT2As2 (T=Fe, Co, Ni, and Cu) approximately follows the similar T2 dependence at low temperature, but the magnetic behaviors vary with different samples. Optical measurement reveals that the optical response of CaCu2As2 is not sensitive to the transition at 50 K, with no indication of development of a new energy gap below the transition temperature. Using Drude-Lorentz model, we find that two Drude terms, a coherent one and an incoherent one, can fit the low-energy optical conductivity of KFe2As2 and CaT2As2 (T=Fe, Co, and Ni) very well. However, in CaCu2As2, which is a sp-band metal, the low-energy optical conductivity can be well described by a coherent Drude term. Lack of the incoherent Drude term in CaCu2As2 may be attributed to a weaker electronic correlation than in KFe2As2 and CaT2As2 (T=Fe, Co, and Ni). Spectral weight analysis of these samples indicates that the unconventional spectral weight transfer, which is related to Hund's coupling energy JH, is only observed in iron pnictides, supporting the viewpoint that JH may be a key clue in the search for the mechanism of magnetism and superconductivity in pnictides.

  9. 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...

  10. 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.

  11. Wavelengths of the 3p-3d transitions of the Co- and Fe-like ions: The effects of electron correlation

    SciTech Connect

    Chen, Mau Hsiung

    1987-09-02

    The experimental observations of the 3p/sup 6/ 3d/sup 9/ /sup 2/D - 3p/sup 5/ 3d/sup 10/ /sup 2/p transitions of the Co-like ions and 3p/sup 6/ 3d/sup 8/ /sup 3/F/sub 4/ - 3p/sup 5/ 3d/sup 9/ /sup 3/F/sub 3/ of the Fe-like ions have recently been extended to highly charged ions of heavy elements up to uranium (Z = 92). A comparison between the observed energies and calculated values from the Dirac-Fock model indicated persistent discrepancies of 3 to 4 eV for all ions. Systematic multiconfiguration Dirac-Fock calculations for these transitions have been carried out with emphases on the effects of electron correlation. The previously found discrepancies theory and experiment have mostly removed after the inclusion of the electron-electron correlation effects in the theoretical calculations. 13 refs.

  12. 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.

  13. 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.

  14. A three dimensional immersed smoothed finite element method (3D IS-FEM) for fluid-structure interaction problems

    NASA Astrophysics Data System (ADS)

    Zhang, Zhi-Qian; Liu, G. R.; Khoo, Boo Cheong

    2013-02-01

    A three-dimensional immersed smoothed finite element method (3D IS-FEM) using four-node tetrahedral element is proposed to solve 3D fluid-structure interaction (FSI) problems. The 3D IS-FEM is able to determine accurately the physical deformation of the nonlinear solids placed within the incompressible viscous fluid governed by Navier-Stokes equations. The method employs the semi-implicit characteristic-based split scheme to solve the fluid flows and smoothed finite element methods to calculate the transient dynamics responses of the nonlinear solids based on explicit time integration. To impose the FSI conditions, a novel, effective and sufficiently general technique via simple linear interpolation is presented based on Lagrangian fictitious fluid meshes coinciding with the moving and deforming solid meshes. In the comparisons to the referenced works including experiments, it is clear that the proposed 3D IS-FEM ensures stability of the scheme with the second order spatial convergence property; and the IS-FEM is fairly independent of a wide range of mesh size ratio.

  15. 3-D stress analysis in laminated plates using a combination of ANSYS and sub-element/deficient approximation function analysis

    SciTech Connect

    Bogdanovich, A.; Pastore, C.; Kumar, V.; German, M.

    1994-12-31

    The method of combining the use of ANSYS SOLID 46 finite element and the sub-element/deficient approximation function (SEDAF) analysis is developed and demonstrated on the benchmark problem of Pagano. The algorithm incorporates a primary displacement calculation using ANSYS and the successive stress calculation using 3-D SEDAF analysis. A special mathematical procedure aimed to convert the global displacement output of the commercial finite element code into the local displacement input of the SEDAF analysis is presented. The results show a considerably higher accuracy provided by this combination compared to the original ANSYS results when calculating both the in-plane and transverse stresses, especially for their values at the interfaces. After some generalization, the presented ANSYS/SEDAF algorithm seems to be promising for obtaining a sufficiently accurate 3-D stress distributions in any structural analysis problem allowing for the application of ANSYS code.

  16. 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.

  17. 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.

  18. 3D element imaging using NSECT for the detection of renal cancer: a simulation study in MCNP.

    PubMed

    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 - (32)S, (12)C, (23)Na, (14)N, (31)P and (39)K. 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 (31)P, (39)K and (23)Na. 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. PMID:23920157

  19. 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.

  20. Critical thickness of 2D to 3D transition in GexSi1-x/Si(001) system

    NASA Astrophysics Data System (ADS)

    Lozovoy, K. A.; Kokhanenko, A. P.; Voitsekhovskii, A. V.

    2016-07-01

    In this paper, Stranski-Krastanov growth of GexSi1-x epitaxial layers on the Si(001) surface is considered. Experimental investigations show that the moment of transition from 2D to 3D growth and the critical thickness of 2D layer at which this transition occurs play a key role during the synthesis of such materials. Among the most important parameters determining the peculiarities of the growth process and characteristics of emerging island ensembles are growth temperature and surface conditions (for example, the presence of surfactants). But existing theoretical models are not able to predict the values of the critical thickness in the whole range of growth temperatures and compositions x of solution for these systems. For the calculations of the critical thickness of transition from 2D to 3D growth, in this paper, a theoretical model based on general nucleation theory is proposed. This model is specified by taking into account dependencies of elastic modulus, lattices mismatch, and surface energy of the side facet on the composition x. As a result, dependencies of the critical thickness of Stranski-Krastanov transition on composition x and temperature are obtained. This allows one to determine conditions of transition from 2D to 3D growth mode in these systems. The simulated results explain experimentally observed results on temperature dependencies of the critical thickness for different germanium contents.

  1. The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry

    NASA Astrophysics Data System (ADS)

    Furche, Filipp; Perdew, John P.

    2006-01-01

    We investigate the performance of contemporary semilocal and hybrid density functionals for bond energetics, structures, dipole moments, and harmonic frequencies of 3d transition-metal (TM) compounds by comparison with gas-phase experiments. Special attention is given to the nonempirical metageneralized gradient approximation (meta-GGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) [Phys. Rev. Lett. 91, 146401 (2003)], which has been implemented in TURBOMOLE for the present work. Trends and error patterns for classes of homologous compounds are analyzed, including dimers, monohydrides, mononitrides, monoxides, monofluorides, polyatomic oxides and halogenides, carbonyls, and complexes with organic π ligands such as benzene and cyclopentadienyl. Weakly bound systems such as Ca2, Mn2, and Zn2 are discussed. We propose a reference set of reaction energies for benchmark purposes. Our all-electron results with quadruple zeta valence basis sets validate semilocal density-functional theory as the workhorse of computational TM chemistry. Typical errors in bond energies are substantially larger than in (organic) main group chemistry, however. The Becke-Perdew'86 [Phys. Rev. A 38, 3098 (1988); Phys. Rev. B 33, 8822 (1986)] GGA and the TPSS meta-GGA have the best price/performance ratio, while the TPSS hybrid functional achieves a slightly lower mean absolute error in bond energies. The popular Becke three-parameter hybrid B3LYP underbinds significantly and tends to overestimate bond distances; we give a possible explanation for this. We further show that hybrid mixing does not reduce the width of the error distribution on our reference set. The error of a functional for the s-d transfer energy of a TM atom does not predict its error for TM bond energies and bond lengths. For semilocal functionals, self-interaction error in one- and three-electron bonds appears to be a major source of error in TM reaction energies. Nevertheless, TPSS predicts the correct ground

  2. Distinct element method analyses of fuel spheres in the PBMR core using PFC{sup 3D}

    SciTech Connect

    Polson, Alexander G.

    2004-07-01

    The Pebble Bed Modular Reactor, or PBMR, is a High Temperature Gas Reactor that contains a large number of graphite fuel spheres that circulate in its core. The dynamics of these spheres, combined with thermal contraction and expansion, causes various loading cases on the reactor structures. A Distinct Element Method, or DEM, as implemented in the Particle Flow Code in 3D, or PFC{sup 3D}, is used at PBMR (Pty) Ltd to model the fuel sphere dynamics in the reactor core. This paper presents a few exploratory studies where PFC{sup 3D} was used to investigate the interaction between fuel spheres and structural components in the PBMR, as well as the packing efficiency of the spheres in the core. (author)

  3. Raman Spectroscopic Investigation of the Superionic Phase Transition in Cs3D(SO4)2

    NASA Astrophysics Data System (ADS)

    Matsumoto, Yoshiyuki; Kakuma, Takayuki; Muta, Shinnosuke

    2016-06-01

    The superionic phase transition of Cs3D(SO4)2 (TCDS) is investigated using Raman scattering and differential scanning calorimetry (DSC) measurements. It is confirmed that TCDS undergoes a superionic phase transition at 415.1 K. The result of the Raman scattering measurement at room temperature shows that TCDS does not form the dimer structure SO4⋯D⋯SO4. It suggests that this phase transition is not caused by the destruction of hydrogen bonds forming a dimer structure.

  4. Waveform prediction with travel time model LLNL-G3D assessed by Spectral-Element simulation

    NASA Astrophysics Data System (ADS)

    Morency, C.; Simmons, N. A.; Myers, S. C.; Johannesson, G.; Matzel, E.

    2013-12-01

    Seismic monitoring requires accurate prediction of travel times, amplitudes, and whole waveforms. As a first step towards developing a model that is suited to seismic monitoring, LLNL developed the LLNL-G3D P-wave travel time model (Simmons et al., 2012, JGR) to improve seismic event location accuracy. LLNL-G3D fulfills the need to predict travel times from events occurring anywhere in the globe to stations ranging from local to teleseismic distances. Prediction over this distance range requires explicit inclusion of detailed 3-dimensional structure from Earths surface to the core. An open question is how well a model optimized to fit P-wave travel time data can predict waveforms? We begin to address this question by using the P-wave velocities in LLNL-G3D as a proxy for S-wave velocity and density, then performing waveform simulations via the SPECFEM3D_GLOBE spectral-element code. We assess the ability of LLNL-G3D to predict waveforms and draw comparisons to other 3D models available in SPECFEM3D_GLOBE package and widely used in the scientific community. Although we do not expect the P-wave model to perform as well as waveform based models, we view our effort as a first step towards accurate prediction of time times, amplitudes and full waveforms based on a single model. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

  5. 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

  6. 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

  7. 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.

  8. 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

    2016-05-01

    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.

  9. 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.

  10. 3D imaging with the light sword optical element and deconvolution of distance-dependent point spread functions

    NASA Astrophysics Data System (ADS)

    Makowski, Michal; Petelczyc, Krzysztof; Kolodziejczyk, Andrzej; Jaroszewicz, Zbigniew; Ducin, Izabela; Kakarenko, Karol; Siemion, Agnieszka; Siemion, Andrzej; Suszek, Jaroslaw; Sypek, Maciej; Wojnowski, Dariusz

    2010-12-01

    The experimental demonstration of a blind deconvolution method on an imaging system with a Light Sword optical element (LSOE) used instead of a lens. Try-and-error deconvolution of known Point Spread Functions (PSF) from an input image captured on a single CCD camera is done. By establishing the optimal PSF providing the optimal contrast of optotypes seen in a frame, one can know the defocus parameter and hence the object distance. Therefore with a single exposure on a standard CCD camera we gain information on the depth of a 3-D scene. Exemplary results for a simple scene containing three optotypes at three distances from the imaging element are presented.

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

    PubMed

    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

  12. 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.

  13. A 3-D spectral-element and frequency-wave number hybrid method for high-resolution seismic array imaging

    NASA Astrophysics Data System (ADS)

    Tong, Ping; Komatitsch, Dimitri; Tseng, Tai-Lin; Hung, Shu-Huei; Chen, Chin-Wu; Basini, Piero; Liu, Qinya

    2014-10-01

    We present a three-dimensional (3-D) hybrid method that interfaces the spectral-element method (SEM) with the frequency-wave number (FK) technique to model the propagation of teleseismic plane waves beneath seismic arrays. The accuracy of the resulting 3-D SEM-FK hybrid method is benchmarked against semianalytical FK solutions for 1-D models. The accuracy of 2.5-D modeling based on 2-D SEM-FK hybrid method is also investigated through comparisons to this 3-D hybrid method. Synthetic examples for structural models of the Alaska subduction zone and the central Tibet crust show that this method is capable of accurately capturing interactions between incident plane waves and local heterogeneities. This hybrid method presents an essential tool for the receiver function and scattering imaging community to verify and further improve their techniques. These numerical examples also show the promising future of the 3-D SEM-FK hybrid method in high-resolution regional seismic imaging based on waveform inversions of converted/scattered waves recorded by seismic array.

  14. Edge-based finite element approach to the simulation of geoelectromagnetic induction in a 3-D sphere

    NASA Astrophysics Data System (ADS)

    Yoshimura, Ryokei; Oshiman, Naoto

    2002-02-01

    We present a new simulator based on an edge-based finite element method (FEM) for computing the global-scale electromagnetic (EM) induction responses in a 3-D conducting sphere excited by an external source current for a variety of frequencies. The formulation is in terms of the magnetic vector potential. The edge-element approach assigns the degrees of freedom to the edges rather than to the nodes of the element. This edge-element strictly satisfies the discontinuity of the normal boundary conditions without considering the enforced normal boundary conditions that are usually practiced in a node-based FEM. To verify our simulation code, we compare our results with those of other solvers for two test computations, corresponding to azimuthally symmetric and asymmetric models. The results are in good agreement with one another.

  15. 3D laser inspection of fuel assembly grid spacers for nuclear reactors based on diffractive optical elements

    NASA Astrophysics Data System (ADS)

    Finogenov, L. V.; Lemeshko, Yu A.; Zav'yalov, P. S.; Chugui, Yu V.

    2007-06-01

    Ensuring the safety and high operation reliability of nuclear reactors takes 100% inspection of geometrical parameters of fuel assemblies, which include the grid spacers performed as a cellular structure with fuel elements. The required grid spacer geometry of assembly in the transverse and longitudinal cross sections is extremely important for maintaining the necessary heat regime. A universal method for 3D grid spacer inspection using a diffractive optical element (DOE), which generates as the structural illumination a multiple-ring pattern on the inner surface of a grid spacer cell, is investigated. Using some DOEs one can inspect the nomenclature of all produced grids. A special objective has been developed for forming the inner surface cell image. The problems of diffractive elements synthesis, projecting optics calculation, adjusting methods as well as calibration of the experimental measuring system are considered. The algorithms for image processing for different constructive elements of grids (cell, channel hole, outer grid spacer rim) and the experimental results are presented.

  16. 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.

  17. 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

  18. Generalized finite element method enrichment functions for curved singularities in 3D fracture mechanics problems

    NASA Astrophysics Data System (ADS)

    Pereira, J. P.; Duarte, C. A.; Jiao, X.; Guoy, D.

    2009-06-01

    This paper presents a study of generalized enrichment functions for 3D curved crack fronts. Two coordinate systems used in the definition of singular curved crack front enrichment functions are analyzed. In the first one, a set of Cartesian coordinate systems defined along the crack front is used. In the second case, the geometry of the crack front is approximated by a set of curvilinear coordinate systems. A description of the computation of derivatives of enrichment functions and curvilinear base vectors is presented. The coordinate systems are automatically defined using geometrical information provided by an explicit representation of the crack surface. A detailed procedure to accurately evaluate the surface normal, conormal and tangent vectors along curvilinear crack fronts in explicit crack surface representations is also presented. An accurate and robust definition of orthonormal vectors along crack fronts is crucial for the proper definition of enrichment functions. Numerical experiments illustrate the accuracy and robustness of the proposed approaches.

  19. 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.

  20. 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

  1. 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.

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

    PubMed

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

    2016-06-01

    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

  3. 3D microoptical elements formed in a photostructurable germanium silicate by direct laser writing

    NASA Astrophysics Data System (ADS)

    Malinauskas, M.; Žukauskas, A.; Purlys, V.; Gaidukevičiu¯tė, A.; Balevičius, Z.; Piskarskas, A.; Fotakis, C.; Pissadakis, S.; Gray, D.; Gadonas, R.; Vamvakaki, M.; Farsari, M.

    2012-12-01

    We present our investigations into the fabrication of three-dimensional microoptical elements by the direct femtosecond laser writing of a germanium-silicon photosensitive hybrid material. Germanium glass composites are very interesting for optical applications as they are photosensitive, and maintain high optical transparency in the visible and near-infrared bands of the spectrum. Here, we have used a germanium containing hybrid material to make nanophotonic structures and microoptical elements such as photonic crystal templates, prisms and spatial polarization plates, both on flat surfaces and fiber tips. Our results show that this germanium silicate composite is an excellent material for microoptics fabrication.

  4. 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

  5. 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

  6. 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.

  7. 3D holographic head mounted display using holographic optical elements with astigmatism aberration compensation.

    PubMed

    Yeom, Han-Ju; Kim, Hee-Jae; Kim, Seong-Bok; Zhang, HuiJun; Li, BoNi; Ji, Yeong-Min; Kim, Sang-Hoo; Park, Jae-Hyeung

    2015-12-14

    We propose a bar-type three-dimensional holographic head mounted display using two holographic optical elements. Conventional stereoscopic head mounted displays may suffer from eye fatigue because the images presented to each eye are two-dimensional ones, which causes mismatch between the accommodation and vergence responses of the eye. The proposed holographic head mounted display delivers three-dimensional holographic images to each eye, removing the eye fatigue problem. In this paper, we discuss the configuration of the bar-type waveguide head mounted displays and analyze the aberration caused by the non-symmetric diffraction angle of the holographic optical elements which are used as input and output couplers. Pre-distortion of the hologram is also proposed in the paper to compensate the aberration. The experimental results show that proposed head mounted display can present three-dimensional see-through holographic images to each eye with correct focus cues. PMID:26698993

  8. The Dark Side of EDX Tomography: Modeling Detector Shadowing to Aid 3D Elemental Signal Analysis.

    PubMed

    Yeoh, Catriona S M; Rossouw, David; Saghi, Zineb; Burdet, Pierre; Leary, Rowan K; Midgley, Paul A

    2015-06-01

    A simple model is proposed to account for the loss of collected X-ray signal by the shadowing of X-ray detectors in the scanning transmission electron microscope. The model is intended to aid the analysis of three-dimensional elemental data sets acquired using energy-dispersive X-ray tomography methods where shadow-free specimen holders are unsuitable or unavailable. The model also provides a useful measure of the detection system geometry. PMID:25790959

  9. Dynamic earthquake rupture modelled with an unstructured 3-D spectral element method applied to the 2011 M9 Tohoku earthquake

    NASA Astrophysics Data System (ADS)

    Galvez, P.; Ampuero, J.-P.; Dalguer, L. A.; Somala, S. N.; Nissen-Meyer, T.

    2014-08-01

    An important goal of computational seismology is to simulate dynamic earthquake rupture and strong ground motion in realistic models that include crustal heterogeneities and complex fault geometries. To accomplish this, we incorporate dynamic rupture modelling capabilities in a spectral element solver on unstructured meshes, the 3-D open source code SPECFEM3D, and employ state-of-the-art software for the generation of unstructured meshes of hexahedral elements. These tools provide high flexibility in representing fault systems with complex geometries, including faults with branches and non-planar faults. The domain size is extended with progressive mesh coarsening to maintain an accurate resolution of the static field. Our implementation of dynamic rupture does not affect the parallel scalability of the code. We verify our implementation by comparing our results to those of two finite element codes on benchmark problems including branched faults. Finally, we present a preliminary dynamic rupture model of the 2011 Mw 9.0 Tohoku earthquake including a non-planar plate interface with heterogeneous frictional properties and initial stresses. Our simulation reproduces qualitatively the depth-dependent frequency content of the source and the large slip close to the trench observed for this earthquake.

  10. 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.

  11. 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

  12. Multiphysics Simulations of the Complex 3D Geometry of the High Flux Isotope Reactor Fuel Elements Using COMSOL

    SciTech Connect

    Freels, James D; Jain, Prashant K

    2011-01-01

    A research and development project is ongoing to convert the currently operating High Flux Isotope Reactor (HFIR) of Oak Ridge National Laboratory (ORNL) from highly-enriched Uranium (HEU U3O8) fuel to low-enriched Uranium (LEU U-10Mo) fuel. Because LEU HFIR-specific testing and experiments will be limited, COMSOL is chosen to provide the needed multiphysics simulation capability to validate against the HEU design data and calculations, and predict the performance of the LEU fuel for design and safety analyses. The focus of this paper is on the unique issues associated with COMSOL modeling of the 3D geometry, meshing, and solution of the HFIR fuel plate and assembled fuel elements. Two parallel paths of 3D model development are underway. The first path follows the traditional route through examination of all flow and heat transfer details using the Low-Reynolds number k-e turbulence model provided by COMSOL v4.2. The second path simplifies the fluid channel modeling by taking advantage of the wealth of knowledge provided by decades of design and safety analyses, data from experiments and tests, and HFIR operation. By simplifying the fluid channel, a significant level of complexity and computer resource requirements are reduced, while also expanding the level and type of analysis that can be performed with COMSOL. Comparison and confirmation of validity of the first (detailed) and second (simplified) 3D modeling paths with each other, and with available data, will enable an expanded level of analysis. The detailed model will be used to analyze hot-spots and other micro fuel behavior events. The simplified model will be used to analyze events such as routine heat-up and expansion of the entire fuel element, and flow blockage. Preliminary, coarse-mesh model results of the detailed individual fuel plate are presented. Examples of the solution for an entire fuel element consisting of multiple individual fuel plates produced by the simplified model are also presented.

  13. 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.

  14. 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.

  15. 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.

  16. Modeling the influence of particle morphology on the fracture behavior of silica sand using a 3D discrete element method

    NASA Astrophysics Data System (ADS)

    Cil, Mehmet B.; Alshibli, Khalid A.

    2015-02-01

    The constitutive behavior and deformation characteristics of uncemented granular materials are to a large extent derived from the fabric or geometry of the particle structure and the interparticle friction resulting from normal forces acting on particles or groups of particles. Granular materials consist of discrete particles with a fabric (microstructure) that changes under loading. Synchrotron micro-computed tomography (SMT) has emerged as a powerful non-destructive 3D scanning technique to study geomaterials. In this paper, SMT was used to acquire in situ scans of the oedometry test of a column of three silica sand particles. The sand is known as ASTM 20-30 Ottawa sand, and has a grain size between US sieves #20 (0.841 mm) and #30 (0.595 mm). The characteristics and evolution of particle fracture in sand were examined using SMT images, and a 3D discrete element method (DEM) was used to model the fracture behavior of sand particles. It adopts the bonded particle model to generate a crushable agglomerate that consists of a large number of small spherical sub-particles. The agglomerate shape matches the 3D physical shape of the tested sand particles by mapping the particle morphology from the SMT images. The paper investigates and discusses the influence of agglomerate packing (i.e., the number and size distribution of spherical sub-particles that constitute the agglomerate) and agglomerate shape on the fracture behavior of crushable particles.

  17. A new heat transfer analysis in machining based on two steps of 3D finite element modelling and experimental validation

    NASA Astrophysics Data System (ADS)

    Haddag, B.; Kagnaya, T.; Nouari, M.; Cutard, T.

    2013-01-01

    Modelling machining operations allows estimating cutting parameters which are difficult to obtain experimentally and in particular, include quantities characterizing the tool-workpiece interface. Temperature is one of these quantities which has an impact on the tool wear, thus its estimation is important. This study deals with a new modelling strategy, based on two steps of calculation, for analysis of the heat transfer into the cutting tool. Unlike the classical methods, considering only the cutting tool with application of an approximate heat flux at the cutting face, estimated from experimental data (e.g. measured cutting force, cutting power), the proposed approach consists of two successive 3D Finite Element calculations and fully independent on the experimental measurements; only the definition of the behaviour of the tool-workpiece couple is necessary. The first one is a 3D thermomechanical modelling of the chip formation process, which allows estimating cutting forces, chip morphology and its flow direction. The second calculation is a 3D thermal modelling of the heat diffusion into the cutting tool, by using an adequate thermal loading (applied uniform or non-uniform heat flux). This loading is estimated using some quantities obtained from the first step calculation, such as contact pressure, sliding velocity distributions and contact area. Comparisons in one hand between experimental data and the first calculation and at the other hand between measured temperatures with embedded thermocouples and the second calculation show a good agreement in terms of cutting forces, chip morphology and cutting temperature.

  18. 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.

  19. A Lagrange-Galerkin hp-Finite Element Method for a 3D Nonhydrostatic Ocean Model

    NASA Astrophysics Data System (ADS)

    Galán del Sastre, Pedro; Bermejo, Rodolfo

    2016-03-01

    We introduce in this paper a Lagrange-Galerkin hp-finite element method to calculate the numerical solution of a nonhydrostatic ocean model. The Lagrange-Galerkin method yields a Stokes-like problem the solution of which is computed by a second-order rotational splitting scheme that separates the calculation of the velocity and pressure, the latter is decomposed into hydrostatic and nonhydrostatic components. We have tested the method in flows where the nonhydrostatic effects are important. The results are very encouraging.

  20. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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.

  5. Transition from Paris dosimetry system to 3D image-guided planning in interstitial breast brachytherapy

    PubMed Central

    Wronczewska, Anna; Kabacińska, Renata; Makarewicz, Roman

    2015-01-01

    Purpose The purpose of this study is to evaluate our first experience with 3D image-guided breast brachytherapy and to compare dose distribution parameters between Paris dosimetry system (PDS) and image-based plans. Material and methods First 49 breast cancer patients treated with 3D high-dose-rate interstitial brachytherapy as a boost were selected for the study. Every patient underwent computed tomography, and the planning target volume (PTV) and organs at risk (OAR) were outlined. Two treatment plans were created for every patient. First, based on a Paris dosimetry system (PDS), and the second one, imaged-based plan with graphical optimization (OPT). The reference isodose in PDS implants was 85%, whereas in OPT plans the isodose was chosen to obtain proper target coverage. Dose and volume parameters (D90, D100, V90, V100), doses at OARs, total reference air kerma (TRAK), and quality assurance parameters: dose nonuniformity ratio (DNR), dose homogeneity index (DHI), and conformity index (COIN) were used for a comparison of both plans. Results The mean number of catheters was 7 but the mean for 20 first patients was 5 and almost 9 for the next 29 patients. The mean value of prescribed isodose for OPT plans was 73%. The mean D90 was 88.2% and 105.8%, the D100 was 59.8% and 75.7%, the VPTV90 was 88.6% and 98.1%, the VPTV100 was 79.9% and 98.9%, and the TRAK was 0.00375 Gym–1 and 0.00439 Gym–1 for the PDS and OPT plans, respectively. The mean DNR was 0.29 and 0.42, the DHI was 0.71 and 0.58, and the COIN was 0.68 and 0.76, respectively. Conclusions The target coverage in image-guided plans (OPT) was significantly higher than in PDS plans but the dose homogeneity was worse. Also, the value of TRAK increased because of change of prescribing isodose. The learning curve slightly affected our results. PMID:26816505

  6. 3D finite element modelling of guided wave scattering at delaminations in composites

    NASA Astrophysics Data System (ADS)

    Murat, Bibi Intan Suraya; Fromme, Paul

    2016-02-01

    Carbon fiber laminate composites are increasingly used for aerospace structures as they offer a number of advantages including a good strength to weight ratio. However, impact during the operation and servicing of the aircraft can lead to barely visible and difficult to detect damage. Depending on the severity of the impact, delaminations can occur, reducing the load carrying capacity of the structure. Efficient nondestructive testing of composite panels can be achieved using guided ultrasonic waves propagating along the structure. The guided wave (A0 Lamb wave mode) scattering at delaminations was modeled using full three-dimensional Finite Element (FE) simulations. The influence of the delamination size was systematically investigated from a parameter study. A significant influence of the delamination width on the guided wave scattering was found, especially on the angular dependency of the scattered guided wave amplitude. The sensitivity of guided ultrasonic waves for the detection of delamination damage in composite panels is discussed.

  7. Active tectonics in Taiwan: insights from a 3-D viscous finite element model

    NASA Astrophysics Data System (ADS)

    Sun, Yujun; Liu, Mian; Dong, Shuwen; Zhang, Huai; Shi, Yaolin

    2015-12-01

    Taiwan is a young orogenic belt with complex spatial distributions of deformation and earthquakes. We have constructed a three-dimensional finite element model to explore how the interplays between lithospheric structure and plate boundary processes control the distribution of stress and strain rates in the Taiwan region. The model assumes a liberalized power-law rheology and incorporates main lithospheric structures; the model domain is loaded by the present-day crustal velocity applied at its boundaries. The model successfully reproduces the main features of the GPS-measured strain rate patterns and the earthquake-indicated stress states in the Taiwan region. The best fitting model requires the viscosity of the lower crust to be two orders of magnitude lower than that of the upper crust and lithospheric mantle. The calculated deviatoric stress is high in regions of thrust faulting and low in regions of extensional and strike-slip faulting, consistent with the spatial pattern of seismic intensity in Taiwan.

  8. 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.

  9. Sub-100-nm 3D-elemental mapping of frozen-hydrated cells using the bionanoprobe

    NASA Astrophysics Data System (ADS)

    Chen, Si; Yuan, Ye; Deng, Junjing; Mak, Rachel; Jin, Qiaoling; Paunesku, Tatjana; Gleber, Sophie C.; Vine, David; Flachenecker, Claus; Hornberger, Benjamin; Shu, Deming; Lai, Barry; Maser, Jörg; Finney, Lydia; Roehrig, Christian; VonOsinski, Jay; Bolbat, Michael; Brister, Keith; Jacobsen, Chris; Woloschak, Gayle; Vogt, Stefan

    2013-09-01

    Hard X-ray fluorescence microscopy is one of the most sensitive techniques to perform trace elemental analysis of unsectioned biological samples, such as cells and tissues. As the spatial resolution increases beyond sub-micron scale, conventional sample preparation method, which involves dehydration, may not be sufficient for preserving subcellular structures in the context of radiation-induced artifacts. Imaging of frozen-hydrated samples under cryogenic conditions is the only reliable way to fully preserve the three dimensional structures of the samples while minimizing the loss of diffusible ions. To allow imaging under this hydrated "natural-state" condition, we have developed the Bionanoprobe (BNP), a hard X-ray fluorescence nanoprobe with cryogenic capabilities, dedicated to studying trace elements in frozen-hydrated biological systems. The BNP is installed at an undulator beamline at Life Sciences Collaboration Access Team at the Advanced Photon Source. It provides a spatial resolution of 30 nm for fluorescence imaging by using Fresnel zone plates as nanofocusing optics. Differential phase contrast imaging is carried out in parallel to fluorescence imaging by using a quadrant photodiode mounted downstream of the sample. By employing a liquid-nitrogen-cooled sample stage and cryo specimen transfer mechanism, the samples are well maintained below 110 K during both transfer and X-ray imaging. The BNP is capable for automated tomographic dataset collection, which enables visualization of internal structures and composition of samples in a nondestructive manner. In this presentation, we will describe the instrument design principles, quantify instrument performance, and report the early results that were obtained from frozen-hydrated whole cells.

  10. Simulation of dielectrophoretic assembly of carbon nanotubes using 3D finite element analysis.

    PubMed

    Berger, S D; McGruer, N E; Adams, G G

    2015-04-17

    One of the most important methods for selective and repeatable assembly of carbon nanotubes (CNTs) is alternating current dielectrophoresis (DEP). This method has been demonstrated experimentally as a viable technique for nano-scale manufacturing of novel CNT based devices. Previous numerical analyses have studied the motion of nanotubes, the volume from which they are assembled, and the rate of assembly, but have been restricted by various simplifying assumptions. In this paper we present a method for simulating the motion and behavior of CNTs subjected to dielectrophoresis using a three-dimensional electrostatic finite element analysis. By including the CNT in the finite element model, we can accurately predict the effect of the CNT on the electric field and the resulting force distribution across the CNT can be determined. We have used this information to calculate the motion of CNTs assembling onto the electrodes, and show how they tend to move towards the center of an electrode and come into contact at highly skewed angles. Our analysis suggests that the CNTs move to the electrode gap only after initially contacting the electrodes. We have also developed a model of the elastic deformation of CNTs as they approach the electrodes demonstrating how the induced forces can significantly alter the CNT shape during assembly. These results show that the CNT does not behave as a rigid body when in close proximity to the electrodes. In the future this method can be applied to a variety of real electrode geometries on a case-by-case basis and will provide more detailed insight into the specific motion and assembly parameters necessary for effective DEP assembly. PMID:25804394

  11. Simulation of dielectrophoretic assembly of carbon nanotubes using 3D finite element analysis

    NASA Astrophysics Data System (ADS)

    Berger, S. D.; McGruer, N. E.; Adams, G. G.

    2015-04-01

    One of the most important methods for selective and repeatable assembly of carbon nanotubes (CNTs) is alternating current dielectrophoresis (DEP). This method has been demonstrated experimentally as a viable technique for nano-scale manufacturing of novel CNT based devices. Previous numerical analyses have studied the motion of nanotubes, the volume from which they are assembled, and the rate of assembly, but have been restricted by various simplifying assumptions. In this paper we present a method for simulating the motion and behavior of CNTs subjected to dielectrophoresis using a three-dimensional electrostatic finite element analysis. By including the CNT in the finite element model, we can accurately predict the effect of the CNT on the electric field and the resulting force distribution across the CNT can be determined. We have used this information to calculate the motion of CNTs assembling onto the electrodes, and show how they tend to move towards the center of an electrode and come into contact at highly skewed angles. Our analysis suggests that the CNTs move to the electrode gap only after initially contacting the electrodes. We have also developed a model of the elastic deformation of CNTs as they approach the electrodes demonstrating how the induced forces can significantly alter the CNT shape during assembly. These results show that the CNT does not behave as a rigid body when in close proximity to the electrodes. In the future this method can be applied to a variety of real electrode geometries on a case-by-case basis and will provide more detailed insight into the specific motion and assembly parameters necessary for effective DEP assembly.

  12. 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

  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. Chiral structures and tunable magnetic moments in 3d transition metal doped Pt6 clusters

    NASA Astrophysics Data System (ADS)

    Zhang, Xiu-Rong; Yang, Xing; Ding, Xun-Lei

    2012-09-01

    The structural, electronic, and magnetic properties of transition metal doped platinum clusters MPt6 (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) are systematically studied by using the relativistic all-electron density functional theory with the generalized gradient approximation. Most of the doped clusters show larger binding energies than the pure Pt7 cluster, which indicates that the doping of the transition metal atom can stabilize the pure platinum cluster. The results of the highest occupied molecular orbital (HOMO)—lowest unoccupied molecular orbital (LUMO) gaps suggest that the doped clusters can have higher chemical activities than the pure Pt7 cluster. The magnetism calculations demonstrate that the variation range of the magnetic moments of the MPt6 clusters is from 0 μB to 7 μB, revealing that the MPt6 clusters have potential utility in designing new spintronic nanomaterials with tunable magnetic properties.

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

    PubMed

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

    2016-12-01

    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.%. PMID:26909783

  17. Stress analysis of a rectangular implant in laminated composites using 2-D and 3-D finite elements

    NASA Technical Reports Server (NTRS)

    Chow, Wai T.; Graves, Michael J.

    1992-01-01

    An analysis method using the FEM based on the Hellinger-Reissner variation principle has been developed to determine the 3-D stresses and displacements near a rectangular implant inside a laminated composite material. Three-dimensional elements are employed in regions where the interlaminar stress is considered to be significant; 2-D elements are used in other areas. Uniaxially loaded graphite-epoxy laminates have been analyzed; the implant was modeled as four plies of 3501/6 epoxy located in the middle of the laminate. It is shown that the interlaminar stresses are an order of magnitude lower than the stress representing the applied far-field load. The stress concentration factors of both the interlaminar and in-plane stresses depend on the stacking sequence of the laminate.

  18. On the development of NURBS-based isogeometric solid shell elements: 2D problems and preliminary extension to 3D

    NASA Astrophysics Data System (ADS)

    Bouclier, R.; Elguedj, T.; Combescure, A.

    2013-11-01

    This work deals with the development of 2D solid shell non-uniform rational B-spline elements. We address a static problem, that can be solved with a 2D model, involving a thin slender structure under small perturbations. The plane stress, plane strain and axisymmetric assumption can be made. projection and reduced integration techniques are considered to deal with the locking phenomenon. The use of the approach leads to the implementation of two strategies insensitive to locking: the first strategy is based on a 1D projection of the mean strain across the thickness; the second strategy undertakes to project all the strains onto a suitably chosen 2D space. Conversely, the reduced integration approach based on Gauss points is less expensive, but only alleviates locking and is limited to quadratic approximations. The performance of the various 2D elements developed is assessed through several numerical examples. Simple extensions of these techniques to 3D are finally performed.

  19. An ultra-high element density pMUT array with low crosstalk for 3-D medical imaging.

    PubMed

    Yang, Yi; Tian, He; Wang, Yu-Feng; Shu, Yi; Zhou, Chang-Jian; Sun, Hui; Zhang, Cang-Hai; Chen, Hao; Ren, Tian-Ling

    2013-01-01

    A ~1 MHz piezoelectric micromachined ultrasonic transducer (pMUT) array with ultra-high element density and low crosstalk is proposed for the first time. This novel pMUT array is based on a nano-layer spin-coating lead zirconium titanium film technique and can be fabricated with high element density using a relatively simple process. Accordingly, key fabrication processes such as thick piezoelectric film deposition, low-stress Si-SOI bonding and bulk silicon removal have been successfully developed. The novel fine-pitch 6 × 6 pMUT arrays can all work at the desired frequency (~1 MHz) with good uniformity, high performance and potential IC integration compatibility. The minimum interspace is ~20 μm, the smallest that has ever been achieved to the best of our knowledge. These arrays can be potentially used to steer ultrasound beams and implement high quality 3-D medical imaging applications. PMID:23896705

  20. 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.%.

  1. 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.

  2. 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

  3. 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.

  4. 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.

  5. Study on the electronic structure and Fermi surface of 3d-transition-metal disilisides CoSi2

    NASA Astrophysics Data System (ADS)

    Hamid, A. S.

    2012-09-01

    We have investigated the electronic structure, the momentum density distribution ρ( p), and the Fermi surface FS of single crystals of the Pyrite-type 3d-transition-metal disilisides CoSi2. The band structure calculations, the density of states DOS, and the FS, in vicinity of Fermi level, have been carried out using the full-potential linearized augmented plane wave FP-LAPW method within generalized gradient approximation GGA for exchange and correlation potential. The measurements have been performed via the 2D angular correlation of annihilation radiation ACAR experiments. ρ( p) has been reconstructed by using the Fourier transformation technique. The FS has been reconstructed within the first Brillion zone BZ through the Locks, Crisp, and West LCW folding procedures. The analysis confirmed that Si 3 sp states hybrid with both Co 3 d- t 2 g and Co 3 d- e g states around Γ and X points, respectively. The dimensions of the FS of CoSi2 have been compared to the present calculations as well as to the earlier results.

  6. 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.

  7. 3D-Trajectories Adopted by Coding and Regulatory DNA Elements: First-Passage Times for Genomic Interactions

    PubMed Central

    Lucas, Joseph S.; Zhang, Yaojun; Dudko, Olga K.; Murre, Cornelis

    2014-01-01

    SUMMARY During B lymphocyte development, immunoglobulin heavy chain variable (VH), diversity (DH) and joining (JH) segments assemble to generate a diverse antigen receptor repertoire. Here we have marked the distal VH and DH-JH-Eμ regions with Tet-operator binding sites and traced their 3D-trajectories in pro-B cells transduced with a retrovirus encoding Tet-repressor-EGFP. We found that these elements displayed fractional Langevin motion (fLm) due to the viscoelastic hindrance from the surrounding network of proteins and chromatin fibers. Using fractional Langevin dynamics modeling, we found that, with high probability, DHJH elements reach a VH element within minutes. Spatial confinement emerged as the dominant parameter that determined the frequency of such encounters. We propose that the viscoelastic nature of the nuclear environment causes coding elements and regulatory elements to bounce back and forth in a spring-like fashion until specific genomic interactions are established and that spatial confinement of topological domains largely controls first-passage times for genomic interactions. PMID:24998931

  8. 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.

  9. Study of Multi Pass Equal Channel Angular Pressing Using 3D Finite Element Analysis

    NASA Astrophysics Data System (ADS)

    Setia, Rajat; Sharma, Rahul Swarup; Sharma, Shanti Swarup; Raj, K. Hans

    2011-01-01

    Equal Channel Angular Pressing (ECAP) has emerged as most prominent Severe Plastic Deformation (SPD) technique used to produce an ultrafine grained (UFG) structure in metals in order to improve their mechanical and physical properties. In this work Finite Element modeling of ECAP is attempted in FORGE 2007 environment. Four passes of the ECAP process of 10mm square shaped AL 6061 billet were carried out for routes A, BA and C for different channel angles and values of coefficient of friction to investigate their influence on the billet. The models were developed assuming a range of friction conditions at the billet-die contact region considering eight distinct friction coefficient (μ) values of 0.0, 0.10, 0.15, 0.20, 0.25, 0.30, 0.35 and 0.40, respectively. The simulations are carried out using three distinct situations of die channel angles (Φ), 90°, 105°, and 120° respectively. Route `BA' emerged as a better method among the three routes studied and 90° channel angle appeared to be optimal in terms of producing high equivalent strain.

  10. 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

  11. Electron scattering from large molecules: a 3d finite element R-matrix approach

    NASA Astrophysics Data System (ADS)

    Tonzani, Stefano; Greene, Chris H.

    2005-05-01

    To solve the Schr"odinger equation for scattering of a low energy electron from a molecule, we present a three-dimensional finite element R-matrix method [S. Tonzani and C. H. Greene, J. Chem. Phys. 122 01411, (2005)]. Using the static exchange and local density approximations, we can use directly the molecular potentials extracted from ab initio codes (GAUSSIAN 98 in the work described here). A local polarization potential based on density functional theory [F. A. Gianturco and A. Rodriguez-Ruiz, Phys. Rev. A 47, 1075 (1993)] approximately describes the long range attraction to the molecular target induced by the scattering electron without adjustable parameters. We have used this approach successfully in calculations of cross sections for small and medium sized molecules (like SF6, XeF6, C60 and Uracil). This method will be useful to treat the electron-induced dynamics of extended molecular systems, possibly of biological interest, where oth er more complex ab initio methods are difficult to apply.

  12. 3D reconstruction of bony elements of the knee joint and finite element analysis of total knee prosthesis obtained from the reconstructed model

    PubMed Central

    Djoudi, Farid

    2013-01-01

    Two separate themes are presented in this paper. Aims The first theme is to present a graphical modeling approach of human anatomical structures namely, the femur and the tibia. The second theme involves making a finite element analysis of stresses, displacements and deformations in prosthetic implants (the femoral implant and the polyethylene insert). Objectives The graphical modeling approach comes in two parts. The first is the segmentation of MRI scanned images, retrieved in DICOM format for edge detection. In the second part, 3D-CAD models are generated from the results of the segmentation stage. The finite element analysis is done by first extracting the prosthetic implants from the reconstructed 3D-CAD model, then do a finite element analysis of these implants under objectively determined conditions such as; forces, allowed displacements, the materials composing implant, and the coefficient of friction. Conclusion The objective of this work is to implement an interface for exchanging data between 2D MRI images obtained from a medical diagnosis of a patient and the 3D-CAD model used in various applications, such as; the extraction of the implants, stress analysis at the knee joint and can serve as an aid to surgery, also predict the behavior of the prosthetic implants vis-a-vis the forces acting on the knee joints. PMID:24396234

  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. 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

  15. Synthesis, characterization and antifungal activities of 3d-transition metal complexes of 1-acetylpiperazinyldithioc arbamate, M(acpdtc) 2

    NASA Astrophysics Data System (ADS)

    Mohammad, Ali; Varshney, Charu; Nami, Shahab A. A.

    2009-07-01

    A series of mononuclear 3d-transition metal complexes of the type M(acpdtc) 2 have been synthesized (where acpdtc = 1-acetylpiperazinyldithiocarbamate, M = Mn(II), Fe(II), Co(II), Ni(II) and Cu(II)). The ligand and its complexes have been characterized by micro analysis (CHNS), TG/DSC, FT-IR, UV-vis, 1H NMR, magnetic susceptibility and conductance measurements. On the basis IR spectroscopy a symmetrical bidentate coordination has been observed for the 1-acetylpiperazinyldithiocarbamate moiety in all the complexes. On the basis of UV-vis spectra and magnetic susceptibility measurement a square-planar geometry has been proposed for the Ni(II) and Cu(II) complexes while the other complexes have been found to acquire a distorted-tetrahedral structure. The thermogravimetric and differential scanning calorimetric profile of the ligand indicates a two-step decomposition pattern while the complexes exhibit a three-stage thermogram forming metal sulfide as the eventual end product. The molar conductivity data of 1 mM solution in DMSO of the complexes is in close accord to their non-electrolytic behaviour. The ligand and its 3d-transition metal complexes have also been tested for their antifungicidal activity by agar well diffusion method using Fusarium sp. and Sclerotina sp. The maximum activity has been observed in case of Mn(II) and Fe(II) complexes.

  16. A DFT-chemotopological study on the 3D transition metal oxides and dioxygen complexes

    NASA Astrophysics Data System (ADS)

    Trujillo-González, Daniel E.; Ramírez-Romero, María C.; Rodríguez, Juan I.; Uribe, Emilbus A.

    2016-04-01

    Density functional theory unrestricted calculations at the BPW91/6-311+G* level of theory have been used to explore the potential energy surface of MOn complexes (M = Sc-Zn, n = 1-2). Nine physico-chemical properties were selected to characterize each of the MOn complexes to conduct a chemotopological study. Our results show that the similarity relations between the group-VIIIB elements (Fe, Co and Ni) are transferred to their corresponding MOn complexes. A classification of Msbnd O interactions in the MOn complexes based on the QTAIM methodology is introduced.

  17. 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. PMID:21299242

  18. 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.

  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. 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.

  1. 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.

  2. Time-sequential autostereoscopic 3-D display with a novel directional backlight system based on volume-holographic optical elements.

    PubMed

    Hwang, Yong Seok; Bruder, Friedrich-Karl; Fäcke, Thomas; Kim, Seung-Cheol; Walze, Günther; Hagen, Rainer; Kim, Eun-Soo

    2014-04-21

    A novel directional backlight system based on volume-holographic optical elements (VHOEs) is demonstrated for time-sequential autostereoscopic three-dimensional (3-D) flat-panel displays. Here, VHOEs are employed to control the direction of light for a time-multiplexed display for each of the left and the right view. Those VHOEs are fabricated by recording interference patterns between collimated reference beams and diverging object beams for each of the left and right eyes on the volume holographic recording material. For this, self-developing photopolymer films (Bayfol® HX) were used, since those simplify the manufacturing process of VHOEs substantially. Here, the directional lights are similar to the collimated reference beams that were used to record the VHOEs and create two diffracted beams similar to the object beams used for recording the VHOEs. Then, those diffracted beams read the left and right images alternately shown on the LCD panel and form two converging viewing zones in front of the user's eyes. By this he can perceive the 3-D image. Theoretical predictions and experimental results are presented and the performance of the developed prototype is shown. PMID:24787867

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

    NASA Astrophysics Data System (ADS)

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

    2015-04-01

    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)}2Ru(NO)(CN)5]n and two complexes composed of different cyanorhenates, [Ni(cyclam)]2[ReO(OH)(CN)4](ClO4)2(H2O)1.25 and [Cu(cyclam)]2[Re(CN)7](H2O)12, was confirmed by single crystal XRD study, the rhenium oxidation state having been proved by the magnetic measurements. An amorphism of [M(cyclam)]3[Re(CN)7]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)]3[Re(CN)7]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)n]=3/2. For the first time was prepared and fully characterized a precursor (n-Bu4N)2[Ru(NO)(CN)5], soluble in organic media.

  4. A comparative DFT study of the catalytic activity of the 3d transition metal sulphides surfaces

    SciTech Connect

    Gomez-Balderas, R.; Oviedo-Roa, R; Martinez-Magadan, J M.; Amador, C.; Dixon, David A. )

    2002-10-10

    The catalytic activity of the first transition metal series sulphides for hydrodesulfurization (HDS) reactions exhibits a particular behaviour when analysed as a function of the metal position in the Periodic Table. This work reports a comparative study of the electronic structure of the bulk and of the (0 0 1) metal surface (assumed to be the reactive surface) for the Sc-Zn monosulphides. The systems were modeled using the NiAs prototype crystal structure for the bulk and by applying the supercell model with seven atomic layers for (0 0 1) surfaces. The electronic structure of closed-packed solids code based on the density-functional theory and adopting the muffin-tin approximation to the potential was employed in the calculations of the electronic properties. For the Co and Ni sulphides, the density of states (DOS) variations between the metal atom present in the bulk and the ones exposed at the surface show that at the surface, there exists a higher DOS in the occupied states region just below the Fermi level. This feature might indicate a good performance of these two metal sulphides substrates in the HDS reactions favouring a donation, back-donation mechanism. In contrast, the DOS at the surface of Mn is increased in the unoccupied states region, just above the Fermi level. This suggests the possibility of a strong interaction with charge dontating sulphur adsorbate atoms poisoning the active substrate surface.

  5. Intra-chain superexchange couplings in quasi-1D 3d transition-metal magnetic compounds.

    PubMed

    Xiang, Hongping; Tang, Yingying; Zhang, Suyun; He, Zhangzhen

    2016-07-13

    The electronic structure and magnetic properties of the quasi-1D transition-metal borates PbMBO4 (M  =  Ti, V, Cr, Mn, Fe, Co) have been investigated by density functional theory, including electronic correlation. The results evidence PbCrBO4 and PbFeBO4 as antiferromagnetic (AFM) semiconductors (intra-chain AFM and inter-chain FM) and PbMnBO4 as a ferromagnetic (FM) semiconductor (both intra- and inter-chain FM) in accordance with experimental observations. For non-synthesized PbTiBO4, PbVBO4, and PbCoBO4, the ground-state magnetic structures are paramagnetic, FM, and paramagnetic, respectively. In this series of compounds, there are two kinds of superexchange couplings dominating their magnetic properties, i.e. the direction M-M delocalization superexchange and indirect M-O-M correlation superexchange. For PbMBO4 with M (3+) d  (n) , n  ⩽  3 (M  =  V and Cr), the main intra-chain spin coupling is the M-M t 2g-t 2g direct delocalization superexchange, while for PbMBO4 with M (3+) d  (n) , n  >  3 (M  =  Mn and Fe), the main intra-chain spin coupling is the near 90° M-O-M e g-p-e g indirect correlation superexchange. PMID:27213502

  6. 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. PMID:26523332

  7. Intra-chain superexchange couplings in quasi-1D 3d transition-metal magnetic compounds

    NASA Astrophysics Data System (ADS)

    Xiang, Hongping; Tang, Yingying; Zhang, Suyun; He, Zhangzhen

    2016-07-01

    The electronic structure and magnetic properties of the quasi-1D transition-metal borates PbMBO4 (M  =  Ti, V, Cr, Mn, Fe, Co) have been investigated by density functional theory, including electronic correlation. The results evidence PbCrBO4 and PbFeBO4 as antiferromagnetic (AFM) semiconductors (intra-chain AFM and inter-chain FM) and PbMnBO4 as a ferromagnetic (FM) semiconductor (both intra- and inter-chain FM) in accordance with experimental observations. For non-synthesized PbTiBO4, PbVBO4, and PbCoBO4, the ground-state magnetic structures are paramagnetic, FM, and paramagnetic, respectively. In this series of compounds, there are two kinds of superexchange couplings dominating their magnetic properties, i.e. the direction M–M delocalization superexchange and indirect M–O–M correlation superexchange. For PbMBO4 with M 3+ d  n , n  ⩽  3 (M  =  V and Cr), the main intra-chain spin coupling is the M–M t 2g–t 2g direct delocalization superexchange, while for PbMBO4 with M 3+ d  n , n  >  3 (M  =  Mn and Fe), the main intra-chain spin coupling is the near 90° M–O–M e g–p–e g indirect correlation superexchange.

  8. 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

  9. 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.

  10. 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.

  11. Modelling crystal plasticity by 3D dislocation dynamics and the finite element method: The Discrete-Continuous Model revisited

    NASA Astrophysics Data System (ADS)

    Vattré, A.; Devincre, B.; Feyel, F.; Gatti, R.; Groh, S.; Jamond, O.; Roos, A.

    2014-02-01

    A unified model coupling 3D dislocation dynamics (DD) simulations with the finite element (FE) method is revisited. The so-called Discrete-Continuous Model (DCM) aims to predict plastic flow at the (sub-)micron length scale of materials with complex boundary conditions. The evolution of the dislocation microstructure and the short-range dislocation-dislocation interactions are calculated with a DD code. The long-range mechanical fields due to the dislocations are calculated by a FE code, taking into account the boundary conditions. The coupling procedure is based on eigenstrain theory, and the precise manner in which the plastic slip, i.e. the dislocation glide as calculated by the DD code, is transferred to the integration points of the FE mesh is described in full detail. Several test cases are presented, and the DCM is applied to plastic flow in a single-crystal Nickel-based superalloy.

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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.

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

    DOE PAGESBeta

    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

  18. 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

  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. 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.

  1. 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.

  2. 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.

  3. 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.

  4. 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. PMID:26780787

  5. 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.

  6. First principles study on spin and orbital magnetism of 3d transition metal monatomic nanowires (Mn, Fe and Co).

    PubMed

    Sargolzaei, Mahdi; Samaneh Ataee, S

    2011-03-30

    We have demonstrated the electronic structure and magnetic properties of 3d transition metal nanowires (Mn, Fe and Co) in the framework of relativistic density functional theory. The equilibrium bond lengths were optimized using the generalized gradient approximation. In a full relativistic regime individual spin and orbital moments induced from spin polarization via spin-orbit coupling were calculated. In order to get an upper estimate for orbital moments, we used an orbital polarization correction to our exchange-correlation functional. We found that the orbital magnetic moments of Fe and Co linear chains are strongly enhanced in the presence of an orbital polarization correction. We have calculated the exchange coupling parameters between two nearest-neighbor magnetic atoms according to a Heisenberg-like model in the presence of the orbital polarization correction. We found that the Co and Fe nanowires behave like a ferromagnetic linear chain whereas a Mn monatomic nanowire remains antiferromagnetic. PMID:21378443

  7. 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. PMID:23529669

  8. 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

  9. 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

  10. 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.

  11. Dynamic rupture modeling of the 2011 M9 Tohoku earthquake with an unstructured 3D spectral element method

    NASA Astrophysics Data System (ADS)

    Galvez, P.; Ampuero, J. P.; Dalguer, L. A.; Nissen-Meyer, T.

    2011-12-01

    On March 11th 2011, a Mw 9 earthquake stroke Japan causing 28000 victims and triggering a devastating tsunami that caused severe damage along the Japanese coast. The exceptional amount of data recorded by this earthquake, with thousands of sensors located all over Japan, provides a great opportunity for seismologist and engineers to investigate in detail the rupture process in order to better understand the physics of this type of earthquakes and their associated effects, like tsunamis. Here we investigate, by means of dynamic rupture simulations, a plausible mechanism to explain key observations about the rupture process of the 2011 M9 Tohoku earthquake, including the spatial complementarity between high and low frequency aspects of slip (e.g, Simons et al, Science 2011, Meng et al, GRL 2011). To model the dynamic rupture of this event, we use a realistic non-planar fault geometry of the megathrust interface, using the unstructured 3D spectral element open source code SPECFEM3D-SESAME, in which we recently implemented the dynamic fault boundary conditions. This implementation follows the principles introduced by Ampuero (2002) and Kaneko et al. (2008) and involves encapsulated modules plugged into the code. Our current implementation provides the possibility of modeling dynamic rupture for multiple, non-planar faults governed by slip-weakening friction. We successfully verified the code in several SCEC benchmarks, including a 3D problem with branched faults, as well as modeling the rupture of subduction megathrust with a splay fault, finding results comparable to published results. Our first set of simulations is aimed at testing if the diversity of rupture phenomena during the 2011 M9 Tohoku earthquake (see Ampuero et al in this session) can be overall reproduced by assuming the most basic friction law, linear slip-weakening friction, but prescribing a spatially heterogeneous distribution of the critical slip weakening distance Dc and initial fault stresses. Our

  12. 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. PMID:19543925

  13. Task-Independent Cognitive State Transition Detection From Cortical Neurons During 3-D Reach-to-Grasp Movements.

    PubMed

    Kang, Xiaoxu; Sarma, Sridevi V; Santaniello, Sabato; Schieber, Marc; Thakor, Nitish V

    2015-07-01

    Complex reach, grasp, and object manipulation tasks require sequential, temporal coordination of movements by neurons in the brain. Detecting cognitive state transitions associated with motor tasks from sequential neural data is pivotal in rehabilitation engineering. The cognitive state detectors proposed thus far rely on task-dependent (TD) models, i.e., the detection strategy exploits a priori knowledge of the movement tasks to determine the actual cognitive states, regardless of whether these cognitive states actually depend on the movement tasks or not. This approach, however, is not viable when the tasks are not known a priori (e.g., the subject performs many different tasks) or there is paucity of neural data for each task. Moreover, some cognitive states (e.g., holding) may be invariant to the movement tasks performed. Here we propose a real-time (online) task-independent (TI) framework to detect cognitive state transitions from spike trains and kinematic measurements. We constructed this detection framework using 452 single-unit neural spike recordings collected via multielectrode arrays in the premotor dorsal and ventral (PMd and PMv) cortical regions of two nonhuman primates performing 3-D multiobject reach-to-grasp tasks. We used the detection latency and accuracy of state transitions to measure the performance. We find that, in both online and offline detection modes: 1) TI models have significantly better performance than corresponding TD models when using neuronal data alone and 2) during movements, the addition of the kinematics history to the TI models further improves detection performance. These findings suggest that TI models may accurately detect cognitive state transitions. Our framework could pave the way for a TI control of neural prosthesis from cortical neurons. PMID:25643410

  14. 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.

  15. 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. PMID:25479499

  16. 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…

  17. Relativistic multireference Fock-space coupled-cluster calculation of the forbidden 6s{sup 2} {sup 1}S{sub 0}{yields}6s5d {sup 3}D{sub 1} magnetic-dipole transition in ytterbium

    SciTech Connect

    Sur, Chiranjib; Chaudhuri, Rajat K.

    2007-07-15

    We report the forbidden 6s{sup 2} {sup 1}S{sub 0}{yields}6s5d {sup 3}D{sub 1} magnetic-dipole transition amplitude computed using multireference Fock-space coupled-cluster theory. Our computed transition matrix element (1.34x10{sup -4}){mu}{sub B} is in excellent agreement with the experimental value (1.33x10{sup -4}){mu}{sub B}. This value in combination with other known quantities will be helpful in determining the parity-nonconserving amplitude for the 6s{sup 2} {sup 1}S{sub 0}{yields}6s5d {sup 3}D{sub 1} transition in atomic Yb. To our knowledge, this calculation is the most accurate to date, and can be very important in the search for physics beyond the standard model. We further report the 6s6p {sup 3}P{sub 0}{yields}6s6p {sup 1}P{sub 1} and 6s5d {sup 3}D{sub 1}{yields}6s6p {sup 3}P{sub 0} transition matrix elements, which are also in good agreement with the earlier theoretical estimates.

  18. 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.

  19. 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.

  20. Finite element generation of arbitrary 3-D fracture networks for flow analysis in complicated discrete fracture networks

    NASA Astrophysics Data System (ADS)

    Zhang, Qi-Hua

    2015-10-01

    Finite element generation of complicated fracture networks is the core issue and source of technical difficulty in three-dimensional (3-D) discrete fracture network (DFN) flow models. Due to the randomness and uncertainty in the configuration of a DFN, the intersection lines (traces) are arbitrarily distributed in each face (fracture and other surfaces). Hence, subdivision of the fractures is an issue relating to subdivision of two-dimensional (2-D) domains with arbitrarily-distributed constraints. When the DFN configuration is very complicated, the well-known approaches (e.g. Voronoi Delaunay-based methods and advancing-front techniques) cannot operate properly. This paper proposes an algorithm to implement end-to-end connection between traces to subdivide 2-D domains into closed loops. The compositions of the vertices in the common edges between adjacent loops (which may belong to a single fracture or two connected fractures) are thus ensured to be topologically identical. The paper then proposes an approach for triangulating arbitrary loops which does not add any nodes to ensure consistency of the meshes at the common edges. In addition, several techniques relating to tolerance control and improving code robustness are discussed. Finally, the equivalent permeability of the rock mass is calculated for some very complicated DFNs (the DFN may contain 1272 fractures, 633 connected fractures, and 16,270 closed loops). The results are compared with other approaches to demonstrate the veracity and efficiency of the approach proposed in this paper.

  1. Stress-strain distribution at bone-implant interface of two splinted overdenture systems using 3D finite element analysis

    PubMed Central

    2013-01-01

    PURPOSE This study was accomplished to assess the biomechanical state of different retaining methods of bar implant-overdenture. MATERIALS AND METHODS Two 3D finite element models were designed. The first model included implant overdenture retained by Hader-clip attachment, while the second model included two extracoronal resilient attachment (ERA) studs added distally to Hader splint bar. A non-linear frictional contact type was assumed between overdentures and mucosa to represent sliding and rotational movements among different attachment components. A 200 N was applied at the molar region unilaterally and perpendicular to the occlusal plane. Additionally, the mandible was restrained at their ramus ends. The maximum equivalent stress and strain (von Mises) were recorded and analyzed at the bone-implant interface level. RESULTS The values of von Mises stress and strain of the first model at bone-implant interface were higher than their counterparts of the second model. Stress concentration and high value of strain were recognized surrounding implant of the unloaded side in both models. CONCLUSION There were different patterns of stress-strain distribution at bone-implant interface between the studied attachment designs. Hader bar-clip attachment showed better biomechanical behavior than adding ERA studs distal to hader bar. PMID:24049576

  2. 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.

  3. Generation of 3D shape, density, cortical thickness and finite element mesh of proximal femur from a DXA image.

    PubMed

    Väänänen, Sami P; Grassi, Lorenzo; Flivik, Gunnar; Jurvelin, Jukka S; Isaksson, Hanna

    2015-08-01

    Areal bone mineral density (aBMD), as measured by dual-energy X-ray absorptiometry (DXA), predicts hip fracture risk only moderately. Simulation of bone mechanics based on DXA imaging of the proximal femur, may help to improve the prediction accuracy. Therefore, we collected three (1-3) image sets, including CT images and DXA images of 34 proximal cadaver femurs (set 1, including 30 males, 4 females), 35 clinical patient CT images of the hip (set 2, including 27 males, 8 females) and both CT and DXA images of clinical patients (set 3, including 12 female patients). All CT images were segmented manually and landmarks were placed on both femurs and pelvises. Two separate statistical appearance models (SAMs) were built using the CT images of the femurs and pelvises in sets 1 and 2, respectively. The 3D shape of the femur was reconstructed from the DXA image by matching the SAMs with the DXA images. The orientation and modes of variation of the SAMs were adjusted to minimize the sum of the absolute differences between the projection of the SAMs and a DXA image. The mesh quality and the location of the SAMs with respect to the manually placed control points on the DXA image were used as additional constraints. Then, finite element (FE) models were built from the reconstructed shapes. Mean point-to-surface distance between the reconstructed shape and CT image was 1.0 mm for cadaver femurs in set 1 (leave-one-out test) and 1.4 mm for clinical subjects in set 3. The reconstructed volumetric BMD showed a mean absolute difference of 140 and 185 mg/cm(3) for set 1 and set 3 respectively. The generation of the SAM and the limitation of using only one 2D image were found to be the most significant sources of errors in the shape reconstruction. The noise in the DXA images had only small effect on the accuracy of the shape reconstruction. DXA-based FE simulation was able to explain 85% of the CT-predicted strength of the femur in stance loading. The present method can be used to

  4. 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.

  5. Phonons in Ultrathin Oxide Films: 2D to 3D Transition in FeO on Pt(111).

    PubMed

    Spiridis, N; Zając, M; Piekarz, P; Chumakov, A I; Freindl, K; Goniakowski, J; Kozioł-Rachwał, A; Parliński, K; Ślęzak, M; Ślęzak, T; Wdowik, U D; Wilgocka-Ślęzak, D; Korecki, J

    2015-10-30

    The structural and magnetic properties of ultrathin FeO(111) films on Pt(111) with thicknesses from 1 to 16 monolayers (MLs) were studied using the nuclear inelastic scattering of synchrotron radiation. A distinct evolution of vibrational characteristics with thickness, revealed in the phonon density of states (PDOS), shows a textbook transition from 2D to 3D lattice dynamics. For the thinnest films of 1 and 2 ML, the low-energy part of the PDOS followed a linear ∝E dependence in energy that is characteristic for two-dimensional systems. This dependence gradually transforms with thickness to the bulk ∝E^{2} relationship. Density-functional theory phonon calculations perfectly reproduced the measured 1-ML PDOS within a simple model of a pseudomorphic FeO/Pt(111) interface. The calculations show that the 2D PDOS character is due to a weak coupling of the FeO film to the Pt(111) substrate. The evolution of the vibrational properties with an increasing thickness is closely related to a transient long-range magnetic order and stabilization of an unusual structural phase. PMID:26565477

  6. 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

  7. First-principles study of magnetic interactions in 3d transition metal-doped phase-change materials

    NASA Astrophysics Data System (ADS)

    Fukushima, T.; Katayama-Yoshida, H.; Sato, K.; Fujii, H.; Rabel, E.; Zeller, R.; Dederichs, P. H.; Zhang, W.; Mazzarello, R.

    2014-10-01

    Recently, magnetic phase-change materials have been synthesized experimentally by doping with 3d transition metal impurities. Here, we investigate the electronic structure and the magnetic properties of the prototypical phase-change material Ge2Sb2Te5 (GST) doped with V, Cr, Mn, and Fe by density functional calculations. Both the supercell method and the coherent potential approximation (CPA) are employed to describe this complex substitutionally disordered system. As regards the first approach, we consider a large unit cell containing 1000 sites to model the random distribution of the cations and of the impurities in doped cubic GST. Such a large-scale electronic structure calculation is performed using the program kkrnano, where the full potential screened Korringa-Kohn-Rostoker Green's function method is optimized by a massively parallel linear scaling (order-N) all-electron algorithm. Overall, the electronic structures and magnetic exchange coupling constants calculated by kkrnano agree quite well with the CPA results. We find that ferromagnetic states are favorable in the cases of V and Cr doping, due to the double exchange mechanism, whereas antiferromagnetic superexchange interactions appear to be dominant for Fe- and Mn-doped GST. The ferromagnetic interaction is particularly strong in the case of Cr. As a result, high Curie temperatures close to room temperatures are obtained for large Cr concentrations of 15%.

  8. 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.

  9. 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.

  10. Phonons in Ultrathin Oxide Films: 2D to 3D Transition in FeO on Pt(111)

    NASA Astrophysics Data System (ADS)

    Spiridis, N.; Zając, M.; Piekarz, P.; Chumakov, A. I.; Freindl, K.; Goniakowski, J.; Kozioł-Rachwał, A.; Parliński, K.; Ślezak, M.; Ślezak, T.; Wdowik, U. D.; Wilgocka-Ślezak, D.; Korecki, J.

    2015-10-01

    The structural and magnetic properties of ultrathin FeO(111) films on Pt(111) with thicknesses from 1 to 16 monolayers (MLs) were studied using the nuclear inelastic scattering of synchrotron radiation. A distinct evolution of vibrational characteristics with thickness, revealed in the phonon density of states (PDOS), shows a textbook transition from 2D to 3D lattice dynamics. For the thinnest films of 1 and 2 ML, the low-energy part of the PDOS followed a linear ∝E dependence in energy that is characteristic for two-dimensional systems. This dependence gradually transforms with thickness to the bulk ∝E2 relationship. Density-functional theory phonon calculations perfectly reproduced the measured 1-ML PDOS within a simple model of a pseudomorphic Fe O /Pt(1 1 1 ) interface. The calculations show that the 2D PDOS character is due to a weak coupling of the FeO film to the Pt(111) substrate. The evolution of the vibrational properties with an increasing thickness is closely related to a transient long-range magnetic order and stabilization of an unusual structural phase.

  11. 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. PMID:24983922

  12. 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.

  13. Main-group elements as transition metals.

    PubMed

    Power, Philip P

    2010-01-14

    The last quarter of the twentieth century and the beginning decade of the twenty-first witnessed spectacular discoveries in the chemistry of the heavier main-group elements. The new compounds that were synthesized highlighted the fundamental differences between their electronic properties and those of the lighter elements to a degree that was not previously apparent. This has led to new structural and bonding insights as well as a gradually increasing realization that the chemistry of the heavier main-group elements more resembles that of transition-metal complexes than that of their lighter main-group congeners. The similarity is underlined by recent work, which has shown that many of the new compounds react with small molecules such as H(2), NH(3), C(2)H(4) or CO under mild conditions and display potential for applications in catalysis. PMID:20075912

  14. 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.

  15. Spectral element modeling of 3D wave propagation in the Earth: the graver part of the spectrum

    NASA Astrophysics Data System (ADS)

    Chaljub, E.; Valette, B.

    2003-04-01

    The Spectral Element Method (SEM) has been recently established as a new reference to compute synthetic seismograms in 3D models of the Earth. So far, all the studies involving the SEM have been performed within the Cowling approximation, i. e. neglecting the variations of the gravity field during wave propagation. For low-frequency studies (typically less than 5 mHz) the previous assumption fails and the complete treatment of self-gravitation has to be considered. This requires the introduction of the mass redistribution potential (MRP) which has to satisfy Poisson's equation everywhere in space. Unlike spherical harmonics approaches, the use of a grid based method does not provide a natural framework for the resolution of the exterior problem. However, we show that a Dirichlet-to-Neumann operator at the surface of the Earth provides a simple and efficient solution to this problem. A special attention is needed for the fluid parts to avoid spurious oscillations. To this end, we introduce a general two-potentials formulation which allows to take any density stratification into account. Contrary to other studies that considered the velocity potential, our decomposition is applied to the displacement field in order to obtain natural solid-fluid boundary conditions for the MRP. At each time step, the MRP is computed from the displacement field through a preconditioned conjugate gradient algorithm. This procedure has to be accurate enough in order to ensure a stable calculation on long time series. Some examples of synthetic seismograms computed in spherical Earth models illustrate the accuracy of our approach.

  16. 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

  17. Structural stability of posterior retainer design for resin-bonded prostheses: a 3D finite element study.

    PubMed

    Lin, Jie; Zheng, Zhiqiang; Shinya, Akikazu; Matinlinna, Jukka Pekka; Botelho, Michael George; Shinya, Akiyoshi

    2015-09-01

    The purpose of this in vitro study was to compare the stress distribution and natural frequency of different shape and thickness retainer designs for maxillary posterior resin-bonded prostheses using finite element (FE) method. A 3D FE model of a three unit posterior resin-bonded prosthesis analysis model was generated. Three different shaped retainer designs, viz. C-shaped (three axial surface wraparounds), D-shaped (three axial surface wraparounds with central groove) and O-shaped (360° wraparounds), and three different thicknesses, viz., 0.4, 0.8, and 1.2 mm, resin-bonded prostheses were used in this study. The resin-bonded prosthesis analysis model was imported into an FE analysis software (ANSYS 10.0, ANSYS, USA) and attribution of material properties. The nodes at the bottom surface of the roots were assigned fixed zero displacement in the three spatial dimensions. A simulated angle of 45° loading of a 100 N force was applied to the node of the pontic lingual cusp surface. The stress distributions and corresponding natural frequencies were analyzed and resolved. The C-shaped retainer for 0.4 mm thickness recorded the greatest von Mises stresses of 71.4 MPa for all three groups. C-shaped, D-shaped and O-shaped retainer presented natural frequencies 3,988, 7,754, and 10,494 Hz, respectively. D-shaped retainer and O-shaped retainer increased natural frequencies and structural rigidity over the traditional C-shaped retainer. The maximum von Mises stresses values of the remaining tooth and prosthesis decreased with greater retainer thickness. D-shaped retainer and O-shaped retainer increased natural frequencies and structural rigidity over the traditional C-shaped retainer. PMID:25200313

  18. 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.

  19. 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.

  20. Diffusion of 3D-transition elements in Ti-54at%Al

    SciTech Connect

    Lee, C.G.; Iijima, Y.; Kim, S.E.; Lee, Y.T.; Kim, H.M.

    1995-12-31

    The diffusion coefficients of iron, cobalt, manganese and chromium in Ti-54at%Al alloy were measured over the temperature range from 1,000 to 1,540 K. This study used the radioactive tracers {sup 59}Fe, {sup 57}Co, {sup 54}Mn and {sup 51}Cr and employed the serial the radio-frequency sputter-microsectioning method to measure the penetration profiles of the radioisotope into the specimen. The temperature dependence of the diffusion coefficients was analyzed to be expressed by the following Arrhenius equations: D{sub Fe/TiAl} = (1.3 {times} 10{sup {minus}3}) exp ({minus}363 kJ mol{sup {minus}1}/RT) m{sup 2}/s, D{sub Co/TiAl} = (1.1 {times} 10{sup {minus}3}) exp ({minus}318 kJ mol{sup {minus}1}/RT) m{sup 2}/s, D{sub Mn/TiAl} = (1.2 {times} 10{sup {minus}3}) exp ({minus}326 kJ mol{sup {minus}1}/RT) m{sup 2}/s, D{sub Cr/TiAl} = (4.4 {times} 10{sup {minus}3}) exp ({minus}350 kJ mol{sup {minus}1}/RT) m{sup 2}/s.

  1. 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

  2. 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.

  3. Using the Low Freeze-in Height of Heavy Elements to Validate a Global 3D Solar Model with an Upper Chromospheric Boundary

    NASA Astrophysics Data System (ADS)

    Oran, R.; van der Holst, B.; Landi, E.; Gruesbeck, J. R.; Sokolov, I.; Manchester, W. B.; Gombosi, T. I.

    2012-12-01

    We present results from a global 3D magnetohydrodynamic (MHD) model extending from the top of the chromosphere to the inner heliosphere, combined with an ionic charge state evolution model for Carbon, Oxygen, Silicon and Iron ions. The MHD model is driven by Alfvenic turbulence, which is the sole source of heating. The inner boundary of the model is set at the top of the chromosphere with a temperature of 20,000K. Non ideal-MHD processes such as radiative cooling and electron heat conduction are included, as well as separate electron and proton temperatures. The speed, electron temperature and density distribution along magnetic field lines are extracted from the MHD solution and used as input to a charge state evolution model (Michigan Ionization Code, Landi et al. [2012]). Compared to similar analysis based on MHD models starting at the coronal base, where the electron temperature is already in the 1MK range, setting the inner boundary at 20,000K will allow us to fully characterize the evolution of the charge state distribution of the heavy elements accelerated into the slow and fast solar wind. In fact, the transition region is critical to the evolution of elements like Carbon and Oxygen, which are the most abundant heavy species observed by in-situ mass spectrometers. The predicted charge state distribution will be used to validate the global model in two ways. First, the predicted frozen-in charge state distribution can be directly compared to in-situ measurements in the heliosphere made by the SWICS instrument on board ACE and Ulysses. Second, the charge state values predicted in the inner corona (below 1.5 solar radii) can be combined with the CHIANTI database and the global model's 3D temperature and density distributions to calculate spectral line intensities and narrow-band images along any line of sight, to be compared with observations from the SOHO/EIT, STEREO/EUVI, Hinode/EIS and SDO/AIA instruments. We analyze both the solar minimum and maximum cases

  4. 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

  5. 3D image of Brittle/Ductile transition in active volcanic area and its implication on seismicity: The Campi Flegrei caldera case study

    NASA Astrophysics Data System (ADS)

    Castaldo, Raffaele; Luca, D'auria; Susi, Pepe; Giuseppe, Solaro; Pietro, Tizzani

    2015-04-01

    The thermo-rheology of the rocks is a crucial aspect to understand the mechanical behavior of the crust in young and tectonically active area. As a consequence, several studies have been performed since last decades in order to understand the role of thermic state in the evolution of volcanic environments. In this context, we analyze the upper crust rheology of the Campi Flegrei active caldera (Southern Italy). Our target is the evaluation of the 3D geometry of the Brittle-Ductile transition beneath the resurgent caldera, by integrating the available geological, geochemical, and geophysical data. We first performed a numerical thermal model by using the a priori geological and geophysical information; than we employ the retrieved isothermal distribution to image the rheological stratification of the shallow crust beneath caldera. In particular, considering both the thermal proprieties and the mechanical heterogeneities of the upper crust, we performed, in a Finite Element environment, a 3D conductive time dependent thermal model through an numerical of solution of the Fourier equation. The dataset consist in temperature measurements recorded in several deep wells. More specifically, the geothermal gradients were measured in seven deep geothermal boreholes, located in three main distinct areas: Mofete, Licola, and San Vito. In addition, we take into account also the heat flow density map at the caldera surface calculated by considering the thermal measurements carried out in 30 shallow water wells. We estimate the isothermal distribution of the crust calibrating two model parameters: the heat production [W], associated to the magma injection episodes in the last 60 kyears within the magma chamber and the heat flow coefficient [W/m2*K] at the external surface. In particular, the optimization procedure has been performed using an exhaustive grid search, to minimize the differences between model and experimental measurements. The achieved results allowed us to

  6. 3D high resolution mineral phase distribution and seismic velocity structure of the transition zone: predicted by a full spherical-shell compressible mantle convection model

    NASA Astrophysics Data System (ADS)

    Geenen, T.; Heister, T.; Van Den Berg, A. P.; Jacobs, M.; Bangerth, W.

    2011-12-01

    We present high resolution 3D results of the complex mineral phase distribution in the transition zone obtained by numerical modelling of mantle convection. We extend the work by [Jacobs and van den Berg, 2011] to 3D and illustrate the efficiency of adaptive mesh refinement for capturing the complex spatial distribution and sharp phase transitions as predicted by their model. The underlying thermodynamical model is based on lattice dynamics which allows to predict thermophysical properties and seismic wave speeds for the applied magnesium-endmember olivine-pyroxene mineralogical model. The use of 3D geometry allows more realistic prediction of phase distribution and seismic wave speeds resulting from 3D flow processes involving the Earth's transition zone and more significant comparisons with interpretations from seismic tomography and seismic reflectivity studies aimed at the transition zone. Model results are generated with a recently developed geodynamics modeling application based on dealII (www.dealii.org). We extended this model to incorporate both a general thermodynamic model, represented by P,T space tabulated thermophysical properties, and a solution strategy that allows for compressible flow. When modeling compressible flow in the so called truncated anelastic approximation framework we have to adapt the solver strategy that has been proven by several authors to be highly efficient for incompressible flow to incorporate an extra term in the continuity equation. We present several possible solution strategies and discuss their implication in terms of robustness and computational efficiency.

  7. 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.

  8. NIKE3D a nonlinear, implicit, three-dimensional finite element code for solid and structural mechanics user's manual update summary

    SciTech Connect

    Puso, M; Maker, B N; Ferencz, R M; Hallquist, J O

    2000-03-24

    This report provides the NIKE3D user's manual update summary for changes made from version 3.0.0 April 24, 1995 to version 3.3.6 March 24,2000. The updates are excerpted directly from the code printed output file (hence the Courier font and formatting), are presented in chronological order and delineated by NIKE3D version number. NIKE3D is a fully implicit three-dimensional finite element code for analyzing the finite strain static and dynamic response of inelastic solids, shells, and beams. Spatial discretization is achieved by the use of 8-node solid elements, 2-node truss and beam elements, and 4-node membrane and shell elements. Thirty constitutive models are available for representing a wide range of elastic, plastic, viscous, and thermally dependent material behavior. Contact-impact algorithms permit gaps, frictional sliding, and mesh discontinuities along material interfaces. Several nonlinear solution strategies are available, including Full-, Modified-, and Quasi-Newton methods. The resulting system of simultaneous linear equations is either solved iteratively by an element-by-element method, or directly by a direct factorization method.

  9. 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.

  10. Comparison of 3-D finite element model of ashlar masonry with 2-D numerical models of ashlar masonry

    NASA Astrophysics Data System (ADS)

    Beran, Pavel

    2016-06-01

    3-D state of stress in heterogeneous ashlar masonry can be also computed by several suitable chosen 2-D numerical models of ashlar masonry. The results obtained from 2-D numerical models well correspond to the results obtained from 3-D numerical model. The character of thermal stress is the same. While using 2-D models the computational time is reduced more than hundredfold and therefore this method could be used for computation of thermal stresses during long time periods with 10 000 of steps.

  11. A Comprehensive 3D Finite Element Model of a Thermoelectric Module Used in a Power Generator: A Transient Performance Perspective

    NASA Astrophysics Data System (ADS)

    Wu, Guangxi; Yu, Xiong

    2015-06-01

    Thermoelectric power generator has potential for small-scale and distributed power generation because of its high durability and scalability. It is very important to realize that the transient behavior of thermoelectric modules (TEM) affects a thermoelectric generator's response to dynamic working environments. Traditionally, researchers have used simplified models to describe the behavior of thermoelectric modules. In this paper we propose a comprehensive mathematical model that considers the effect of variations of chemical potential and carrier density, which are ignored by traditional models. Finite element models based on this new model are used to simulate the transient behavior of a thermoelectric module subjected to rapid changes in boundary temperature or working load. Simulation results show that transition times of thermoelectric modules affected by temperature change are much longer than those of modules affected by changes in electrical load resistance. Sudden changes in working temperature cause voltage overshoot of the TEM output, which, however, is not observed in responses to sudden changes of load resistance. Comparisons also show there are significant differences between the behavior of TEM predicted by use of this new comprehensive model and that predicted by use of traditional models, particularly for the high-temperature intrinsic ionization region and the low-temperature weak ionization region. This implies that chemical potential and carrier density variations, which are taken into account by this new model but ignored by traditional models, have major effects on the performance of TEM.

  12. 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…

  13. 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.

  14. 3D thermo-mechanical models of continental breakup and transition from rifting to continental break-up and spreading

    NASA Astrophysics Data System (ADS)

    Koptev, Alexander; Burov, Evgueni; Gerya, Taras

    2014-05-01

    We conducted high-resolution 3D thermo-mechanical numerical modeling experiments to explore evolution and styles of plume-activated rifting in presence of preexisting far-field tectonic stress/strain field and tectonic heritage (in form of cratonic blocks embedded in «normal lithosphere»). The experiments demonstrate strong dependence of rifting style on preexisting far-field tectonic stress/strain field and initial thermo-rheological profile, as well as on the tectonic heritage. The models with homogeneous lithosphere demonstrate strongly non-linear impact of far-field extension rates on timing of break-up processes. Experiments with relatively fast far-field extension (6 mm/y) show intensive normal fault localization in crust and uppermost mantle above the zones of plume-head emplacement some 15-20 Myrs after the onset of the experiment. When plume head material reaches the bottom of the continental crust (at ~25 Myrs), the latter is rapidly ruptured (<1 Myrs) and several steady oceanic floor spreading centers develop. Slower (3 mm/y) far-field velocities result in disproportionally longer break-up time (from 60 to 70 Myrs depending on initial isoterm at the crust bottom). Although in all experiments with homogeneous lithosphere spreading centers have similar orientation perpendicular to the direction of far-field extension, their number and spatial location are different for different extension rates and thermo-rheological structures of the lithosphere. On the contrary, in case of normal lithosphere containing embedded cratonic block, spreading zones develop symmetrically, embracing cratonic micro-plate along its long sides. Presence of cratonic blocks leads to splitting of the plume head onto initially nearly symmetrical parts, each of which flows towards beneath the craton borders. This craton-controlled distribution of plume material causes the crustal strain localization and uprise of plume material along the craton boundaries. Though there is a net

  15. Fabrication of 4, 5, or 6-fold symmetric 3D photonic structures using single beam and single reflective optical element based holographic lithography

    NASA Astrophysics Data System (ADS)

    George, D.; Lutkenhaus, J.; Lowell, D.; Philipose, U.; Zhang, H.; Poole, Z.; Chen, K.; Lin, Y.

    2015-03-01

    Here we present the holographic fabrication of large area 3D photonic structures using a single reflective optical element (ROE) with a single beam, single exposure process. The ROE consists of a 3D printed plastic support that houses 4, 5, or 6-fold symmetrically arranged reflecting surfaces which redirect a central beam into multiple side beams in an umbrella configuration to be used in multi-beam holography. With a circular polarized beam incident to silicon wafer reflecting surfaces at the Brewster angle, multiple linearly s-polarized side beams are generated. 3D photonic crystal structures of woodpile, Penrose quasi-crystal, and hexagonal symmetry were produced with ROEs that have 4+1, 5+1 and 6+1 beam configurations, respectively. Since the ROE design can be readily changed and implemented for different photonic crystal structures, this fabrication method is more versatile and cost effective than currently comparable single optical methods like prisms and phase masks.

  16. Tailoring the coercivity in ferromagnetic ZnO thin films by 3d and 4f elements codoping

    SciTech Connect

    Lee, J. J.; Xing, G. Z. Yi, J. B.; Li, S.; Chen, T.; Ionescu, M.

    2014-01-06

    Cluster free, Co (3d) and Eu (4f) doped ZnO thin films were prepared using ion implantation technique accompanied by post annealing treatments. Compared with the mono-doped ZnO thin films, the samples codoped with Co and Eu exhibit a stronger magnetization with a giant coercivity of 1200 Oe at ambient temperature. This was further verified through x-ray magnetic circular dichroism analysis, revealing the exchange interaction between the Co 3d electrons and the localized carriers induced by Eu{sup 3+} ions codoping. The insight gained with modulating coercivity in magnetic oxides opens up an avenue for applications requiring non-volatility in spintronic devices.

  17. 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.

  18. 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.

  19. Laboratory Measurements of the Fe XVII 2p-3s and 2p-3d Transitions and Comparison with Solar and Astrophysical Observations

    NASA Astrophysics Data System (ADS)

    Beiersdorfer, P.; Bitter, M.; von Goeler, S.; Hill, K. W.

    2004-07-01

    The L-shell emission spectrum of Fe XVII is measured in high-temperature laboratory plasmas, and the inferred intensities of the 3s-->2p transitions relative to those of the dominant 3d-->2p transition are compared to solar observations, as well as to observations of Capella, Procyon, Castor C, II Pegassi, and NGC 4636 with the Chandra and XMM-Newton X-ray observatories. The results from laboratory and astrophysical plasmas are in very good agreement, indicating that the collisional line formation processes found in low-density, high-temperature laboratory plasmas are a good description of those found in astrophysical plasmas. The laboratory observations disagree, however, to varying degrees with spectral modeling calculations. A review of existing laboratory measurements suggests that the intensity of the dominant 3d-->2p transition is overestimated by spectral modeling predications. By calibrating spectral models with laboratory data, especially by decreasing the strength of the dominant 3d-->2p transition, spectral models can be brought into agreement with the majority of solar and astrophysical observations. Without doing so, opacity effects may be grossly overestimated.

  20. Structural, electronic and magnetic properties of 3d transition metals embedded graphene-like carbon nitride sheet: A DFT + U study

    NASA Astrophysics Data System (ADS)

    Zhang, Shuai; Chi, Runze; Li, Chong; Jia, Yu

    2016-03-01

    Using first-principles calculations, we have investigated the structural, electronic and magnetic properties of 3d transition-metals (TMs) embedded two dimensional graphene-like carbon nitride sheet (TMs@g-CN). Our results show that TMs embed in the cavity of g-CN sheet regularly and keep intact of the planar structure, though there is Jahn-Teller distortion inevitably. Additionally, the nonmagnetic and semiconducting sheet can be significantly modulated to be magnetic and metallic behaviors induced by the resonant impurity states between TMs 3d and g-CN 2p orbitals. Moreover, we also explore the magnetic coupling of TMs@g-CN and find that it varies dramatically with the change of the distance between TMs, i.e., from ferromagnetic (FM) to antiferromagnetic (AFM) transition. Finally, the underlying physical mechanism of the above findings is discussed.

  1. 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.

  2. 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)

  3. 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.

  4. Effect of annealing treatment on K{beta}-to-K{alpha} x-ray intensity ratios of 3d transition-metal alloys

    SciTech Connect

    Han, I.; Demir, L.

    2010-06-15

    The influence of heat annealing treatment on the K{beta}-to-K{alpha} x-ray intensity ratios of 3d transition metal was carried out by x-ray fluorescence studies of various alloy compositions. K{beta}-to-K{alpha} x-ray intensity ratios of Fe, Ni, Ti, Co, and Cu in Fe{sub x}Ni{sub 1-x}, Ti{sub x}Ni{sub 1-x}, and Co{sub x}Cu{sub 1-x} alloys unannealed and thermally annealed at different temperatures have been measured following excitation by 22.69-keV x rays from a 10-mCi {sup 109}Cd radioactive point source. The experimental data obtained after annealing treatment indicate deviations of K{beta}-to-K{alpha} x-ray intensity ratios for 3d transition metals in different alloy compositions from the corresponding ratios for unannealed samples. The present investigation makes it possible to perform reliable interpretation of experimental K{beta}-to-K{alpha} x-ray intensity ratios for various 3d transition metals in their alloys and can also provide quantitative information about the changes of the K{beta}-to-K{alpha} x-ray intensity ratios of these metals with annealing treatment in considered systems.

  5. Comparison of stress distributions in a simple tubular joint using 3-D finite element, photoelastic and strain gauge techniques

    SciTech Connect

    Fessler, H.; Edwards, C.D.

    1983-05-01

    Combined strip and rosette gauge measurements and results from three-dimensional, finite element calculations are in excellent agreement with frozen stress photoelastic results for an efficient shape of cast-steel node under axial, brace loading. Three different meshes showed that two layers of elements through the thickness are needed.

  6. Critical behavior near the ferromagnetic - paramagnetic phase transition in La0.7Sr0.3MnO3+d nanowires synthesized by hydrothermal method

    NASA Astrophysics Data System (ADS)

    Datta, Subarna; Ghosh, Barnali

    2015-06-01

    We report here the synthesis, characterization and magnetic properties of functional oxide nanowire (NW) of hole doped manganite La0.7Sr0.3MnO3+d (LSMO). The nanowires (NWs) are fabricated by hydrothermal method using autoclave at a temperature of 240°C. Due to size reduction of the NWs the volume of the unit cell decreases ~ 1% with respect to the bulk La0.7Sr0.3MnO3. The LSMO NWs have a ferromagnetic - paramagnetic transition temperature or Curie temperature (TC) at 311 K and it shows second order phase transition at TC as seen in bulk.

  7. 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.

  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. 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. PMID:27082041

  10. 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

  11. A contact algorithm for 3D discrete and finite element contact problems based on penalty function method

    NASA Astrophysics Data System (ADS)

    Zang, Mengyan; Gao, Wei; Lei, Zhou

    2011-11-01

    A contact algorithm in the context of the combined discrete element (DE) and finite element (FE) method is proposed. The algorithm, which is based on the node-to-surface method used in finite element method, treats each spherical discrete element as a slave node and the surfaces of the finite element domain as the master surfaces. The contact force on the contact interface is processed by using a penalty function method. Afterward, a modification of the combined DE/FE method is proposed. Following that, the corresponding numerical code is implemented into the in-house developed code. To test the accuracy of the proposed algorithm, the impact between two identical bars and the vibration process of a laminated glass plate under impact of elastic sphere are simulated in elastic range. By comparing the results with the analytical solution and/or that calculated by using LS-DYNA, it is found that they agree with each other very well. The accuracy of the algorithm proposed in this paper is proved.

  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. An efficient formulation of the coupled finite element-integral equation technique for solving large 3D scattering problems

    NASA Technical Reports Server (NTRS)

    Cwik, T.; Jamnejad, V.; Zuffada, C.

    1993-01-01

    It is often desirable to calculate the electromagnetic fields inside and about a complicated system of scattering bodies, as well as in their far-field region. The finite element method (FE) is well suited to solving the interior problem, but the domain has to be limited to a manageable size. At the truncation of the FE mesh one can either impose approximate (absorbing) boundary conditions or set up an integral equation (IE) for the fields scattered from the bodies. The latter approach is preferable since it results in higher accuracy. Hence, the two techniques can be successfully combined by introducing a surface that encloses the scatterers, applying a FE model to the inner volume and setting up an IE for the tangential fields components on the surface. Here the continuity of the tangential fields is used bo obtain a consistent solution. A few coupled FE-IE methods have recently appeared in the literature. The approach presented here has the advantage of using edge-based finite elements, a type of finite elements with degrees of freedom associated with edges of the mesh. Because of their properties, they are better suited than the conventional node based elements to represent electromagnetic fields, particularly when inhomogeneous regions are modeled, since the node based elements impose an unnatural continuity of all field components across boundaries of mesh elements. Additionally, our approach is well suited to handle large size problems and lends itself to code parallelization. We will discuss the salient features that make our approach very efficient from the standpoint of numerical computation, and the fields and RCS of a few objects are illustrated as examples.

  14. 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.

  15. Mobile 3D television: development of core technological elements and user-centered evaluation methods toward an optimized system

    NASA Astrophysics Data System (ADS)

    Gotchev, Atanas; Smolic, Aljoscha; Jumisko-Pyykkö, Satu; Strohmeier, Dominik; Bozdagi Akar, Gozde; Merkle, Philipp; Daskalov, Nikolai

    2009-02-01

    A European consortium of six partners has been developing core technological components of a mobile 3D television system over DVB-H channel. In this overview paper, we present our current results on developing optimal methods for stereo-video content creation, coding and transmission and emphasize their significance for the power-constrained mobile platform, equipped with auto-stereoscopic display. We address the user requirements by applying modern usercentered approaches taking into account different user groups and usage contexts in contrast to the laboratory assessment methods which, though standardized, offer limited applicability to real applications. To this end, we have been aiming at developing a methodological framework for the whole system development process. One of our goals has been to further develop the user-centered approach towards experienced quality of critical system components. In this paper, we classify different research methods and technological solutions analyzing their pros and constraints. Based on this analysis we present the user-centered methodological framework being used throughout the whole development process of the system and aimed at achieving the best performance and quality appealing to the end user.

  16. CASPT2 study of inverse sandwich-type dinuclear 3d transition metal complexes of ethylene and dinitrogen molecules: similarities and differences in geometry, electronic structure, and spin multiplicity.

    PubMed

    Nakagaki, Masayuki; Sakaki, Shigeyoshi

    2015-07-01

    The spin multiplicities and coordination structures of inverse sandwich-type complexes (ISTCs) of ethylene and dinitrogen molecules with 3d transition metal elements (Sc to Ni), (μ-C2H4)[M(AIP)]2 and (μ-N2)[M(AIP)]2 (AIPH = (Z)-1-amino-3-iminoprop-1-ene; M = Sc to Ni) were investigated by the CASPT2 method. In both ethylene and dinitrogen ISTCs of the early 3d transition metals (Sc to Cr), sandwiched ethylene and dinitrogen ligands coordinate with two metal atoms in an η(2)-side-on form and their ground states have an open-shell singlet spin multiplicity. The η(1)-end-on coordination structure of dinitrogen ISTCs is considerably less stable than the η(2)-side-on form in these metals. For the late 3d transition metals (Mn to Ni), ethylene and dinitrogen ISTCs exhibit interesting similarities and differences in spin multiplicity and structure as follows: in ethylene ISTCs of Mn to Ni, the ground state has an open-shell singlet spin multiplicity like those of the ISTCs of early transition metals. However, the ethylene ligand is considerably distorted, in which the ethylene carbon atoms have a tetrahedral-like structure similar to sp(3) carbon and each of them coordinates with one metal in a μ-η(1):η(1) structure. These geometrical features are completely different from those of ISTCs of the early transition metals. In dinitrogen ISTCs of Mn to Ni, on the other hand, the ground state has a high spin multiplicity from nonet (Mn) to triplet (Ni). The η(2)-side-on coordination structure of the dinitrogen ligand is as stable as the η(1)-end-on form in the Mn complex but the η(1)-end-on structure is more stable than the η(2)-side-on form in the Fe to Ni complexes. All these interesting similarities and differences between ethylene and dinitrogen ISTCs and between the early and late transition metal elements arise from the occupation of several important molecular orbitals. PMID:26041561

  17. Triangular step instability and 2D/3D transition during the growth of strained Ge films on Si(100)

    SciTech Connect

    Chen, K.M.; Jesson, D.E.; Pennycook, S.J.; Mostoller, M.; Kaplan, T.; Thundat, T.; Warmack, R.J.

    1995-04-01

    We show that an activation energy barrier exists to the formation of wavy step edges due to stress-driven 2D instability. The barrier height and the barrier width depend sensitively on the surface stress anisotropy and step free energy. The large misfit strain of Ge films significantly reduces the barrier by lowering the S{sub B} step energy, inducing S{sub A} steps to undergo a triangular instability even during low temperature growth of Ge on Si(100). The step instability results in a novel arrangement of stress domains, and the interaction between the domains causes a spatial variation of surface strain with a surprisingly large influence on the energy barrier for island nucleation. Calculations indicate a dramatic enhancement in the nucleation of 3D islands at the apex regions of triangular steps, in good agreement with our experimental measurements.

  18. 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).

  19. Effects of vertical interarch space and abutment height on stress distributions: a 3D finite element analysis.

    PubMed

    Naveau, Adrien; Renault, Patrick; Pierrisnard, Laurent

    2009-06-01

    This three dimensional Finite Element Analysis study investigated stress distribution and intensity in implants restored with cemented or screwed crown. Two parameters varied: interarch space and abutment height. Highest stresses occurred at the cervical area in all models. Stresses increased mainly with vertical interarch space highness, and secondarily with abutments shortness. From a mechanical point of view, bone and prosthetics components supporting cemented crowns were not as solicited as with screwed crowns. PMID:19645311

  20. 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.

  1. 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.

  2. 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. PMID:26555324

  3. Solid modeling techniques to build 3D finite element models of volcanic systems: An example from the Rabaul Caldera system, Papua New Guinea

    NASA Astrophysics Data System (ADS)

    Ronchin, Erika; Masterlark, Timothy; Molist, Joan Martí; Saunders, Steve; Tao, Wei

    2013-03-01

    Simulating the deformation of active volcanoes is challenging due to inherent mechanical complexities associated with heterogeneous distributions of rheologic properties and irregular geometries associated with the topography and bathymetry. From geologic and tomographic studies we know that geologic bodies naturally have complex 3D shapes. Finite element models (FEMs) are capable of simulating the pressurization of magma intrusions into mechanical domains with arbitrary geometric and geologic complexity. We construct FEMs comprising pressurization (due to magma intrusion) within an assemblage of 3D parts having common mechanical properties for Rabaul Caldera, Papua New Guinea. We use information of material properties distributed on discrete points mainly deduced from topography, geology, seismicity, and tomography of Rabaul Caldera to first create contours of each part and successively to generate each 3D part shape by lofting the volume through the contours. The implementation of Abaqus CAE with Python scripts allows for automated execution of hundreds of commands necessary for the construction of the parts having substantial geometric complexity. The lofted solids are then assembled to form the composite model of Rabaul Caldera, having a geometrically complex loading configuration and distribution of rheologic properties. Comparison between predicted and observed deformation led us to identify multiple deformation sources (0.74 MPa change in pressure in the magma chamber and 0.17 m slip along the ring fault) responsible for the displacements measured at Matupit Island between August 1992 and August 1993.

  4. 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.

  5. 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.

  6. 3D modeling of heat transfer and gas flow in a grooved ring fuel element for nuclear thermal propulsion

    NASA Astrophysics Data System (ADS)

    Barkett, Laura Ashley

    In the past, fuel elements with multiple axial coolant channels have been used in nuclear propulsion applications. A novel fuel element concept that reduces weight and increases efficiency uses a stack of grooved rings. Each fuel ring consists of a hole on the interior and grooves across the top face. Many grooved ring configurations have been modeled, and a single flow channel for each design has been analyzed. For increased efficiency, a fuel ring with a higher surface-area-to-volume ratio is ideal. When grooves are shallower and they have a lower surface area, the results show that the exit temperature is higher. By coupling the physics of fluid flow with those of heat transfer, the effects on the cooler gas flowing through the grooves of the hot, fissioning ring can be predicted. Models also show differences in velocities and temperatures after dense boundary nodes are applied. Parametric studies were done to show how a pressure drop across the length of the channels will affect the exit temperatures of the gas. Geometric optimization was done to show the temperature distributions and pressure drops that result from the manipulation of various parameters, and the effects of model scaling was also investigated. The inverse Graetz numbers are plotted against Nusselt numbers, and the results of these values suggest that the gas quickly becomes fully developed, laminar flow, rather than constant turbulent conditions.

  7. Effects of 3d and 4d transition metal substitutional impurities on the electronic properties of CrO2

    NASA Astrophysics Data System (ADS)

    Williams, M. E.; Sims, H.; Mazumdar, D.; Butler, W. H.

    2012-12-01

    We present first-principles-based density functional theory calculations of the electronic and magnetic structure of CrO2 with 3d and 4d substitutional impurities. We find that the half-metallicity of CrO2 remains intact for the ground state of all of the calculated substitutions. We also observe two periodic trends as a function of the number of valence electrons: if the substituted atom has six or fewer valence electrons, the number of down spin electrons associated with the impurity ion is zero, resulting in ferromagnetic alignment of the impurity magnetic moment with the magnetization of the CrO2 host. For substituent atoms with eight to ten valence electrons (with the exception of Ni), the number of down-spin electrons contributed by the impurity ion remains fixed at three as the number contributed to the majority increases from one to three resulting in antiferromagnetic alignment between impurity moment and host magnetization. In impurities with seven valence electrons, the zero down-spin and threse down-spin configurations are very close in energy. At 11 valence electrons, the energy is minimized when the substituent ion contributes five down-spin electrons. The moments on the 4d impurities, particularly Nb and Mo, tend to be delocalized compared with those of the 3ds.

  8. 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.

  9. Extraction of 3d transition metals from molten cesium-sodium-potassium/acetate eutectic into dodecane using organophosphorous ligands

    SciTech Connect

    Maroni, V.A.; Philbin, C.E.; Yonco, R.M.

    1983-01-01

    Measurements have been made of the transfer of the transition metal cations Cr/sup 3 +/, Fe/sup 2 +/, Co/sup 2 +/, Ni/sup 2 +/ from molten cesium acetate-sodium acetate-potassium acetate eutectic (50-25-25 mol%, mp approx. 90/sup 0/C) into dodecane solutions containing selected acidic and neutral organophosphorous extracting ligands. The ordering of the transition metals according to their relative extents of extraction into the dodecane phase when the ligand bis(2-ethylhexyl)-phosphinic acid, H(DEPH), is employed (and the conditions of extraction are the same for each cation) is Co/sup 2 +/ > Fe/sup 2 +/ > Cr/sup 3 +/ > Ni/sup 2 +/. Comparisons of results obtained using the acidic ligand H(DEPH) and the neutral ligand tri-n-octylphosphine oxide, TOPO, indicate that the extractible TM complex does not contain acetate as a charge neutralizing ligand, but rather requires complete displacement of inner sphere acetate ions by protonated and/or deprotonated alkylphosphinate groups. The mechanism controlling the transfer kinetics has not been elucidated, but the rates of extraction from the acetate eutectic appear to be somewhat slower than has been observed for the extraction of transition metals from molten alkali metal thiocyanate and nitrate media at comparable temperatures, i.e., 140 ..-->.. 180/sup 0/C. 13 references, 2 figures, 2 tables.

  10. Extraction of 3d transition metals from molten cesium-sodium-potassium/acetate eutectic into dodecane using organophosphorous ligands

    SciTech Connect

    Maroni, V.A.; Philbin, C.E.; Yonco, R.M.

    1983-01-01

    Experimental results are reported for the transfer of the transition metal (TM) cations Cr/sup 3 +/, Fe/sup 2 +/, Co/sup 2 +/, Ni/sup 2 +/ from molten cesium acetate-sodium acetate-potassium acetate eutectic (50-25-25 mol%, mp approx. 90/sup 0/C) into dodecane solutions containing selected acidic and neutral organophosphorous extracting ligands. The ordering of the transition metals according to their relative extents of extraction into the dodecane phase when the ligand bis(2-ethylhexyl)-phosphinic acid, H(DEPH), is employed (and the conditions of extraction are the same for each cation) is Co/sup 2 +/ > Fe/sup 2 +/ > Cr/sup 3 +/ > Ni/sup 2 +/. Comparisons of results obtained using the acidic ligand H(DEPH) and the neutral ligand tri-n-octylphosphine oxide, TOPO, indicate that the extractible TM complex does not contain acetate as a charge neutralizing ligand, but rather requires complete displacement of inner sphere acetate ions by protonated and/or deprotonated alkylphosphinate groups. The mechanism controlling the transfer kinetics has not been elucidated, but the rates of extraction from the acetate eutectic appear to be somewhat slower than has been observed for the extraction of transition metals from molten alkali metal thiocyanate and nitrate media at comparable temperatures, i.e., 140 ..-->.. 180/sup 0/C. 13 references, 2 figures, 2 tables.

  11. 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.

  12. 3-D Quantum Transport Solver Based on the Perfectly Matched Layer and Spectral Element Methods for the Simulation of Semiconductor Nanodevices

    PubMed Central

    Cheng, Candong; Lee, Joon-Ho; Lim, Kim Hwa; Massoud, Hisham Z.; Liu, Qing Huo

    2007-01-01

    A 3-D quantum transport solver based on the spectral element method (SEM) and perfectly matched layer (PML) is introduced to solve the 3-D Schrödinger equation with a tensor effective mass. In this solver, the influence of the environment is replaced with the artificial PML open boundary extended beyond the contact regions of the device. These contact regions are treated as waveguides with known incident waves from waveguide mode solutions. As the transmitted wave function is treated as a total wave, there is no need to decompose it into waveguide modes, thus significantly simplifying the problem in comparison with conventional open boundary conditions. The spectral element method leads to an exponentially improving accuracy with the increase in the polynomial order and sampling points. The PML region can be designed such that less than −100 dB outgoing waves are reflected by this artificial material. The computational efficiency of the SEM solver is demonstrated by comparing the numerical and analytical results from waveguide and plane-wave examples, and its utility is illustrated by multiple-terminal devices and semiconductor nanotube devices. PMID:18037971

  13. 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

  14. 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

  15. 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.

  16. 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.

  17. 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

  18. 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

    2015-01-01

    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

  19. 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

  20. Feasibility of 3-D MRI of Proximal Femur Microarchitecture at 3 T using 26 Receive Elements without and with Parallel Imaging

    PubMed Central

    Chang, Gregory; Deniz, Cem; Honig, Stephen; Rajapakse, Chamith S.; Egol, Kenneth; Regatte, Ravinder R.; Brown, Ryan

    2013-01-01

    Purpose High-resolution imaging of deeper anatomy such as the hip is challenging due to low signal-to-noise ratio (SNR), necessitating long scan times. Multi-element coils can increase SNR and reduce scan time through parallel imaging (PI). We assessed the feasibility of using a 26-element receive coil setup to perform 3 T MRI of proximal femur microarchitecture without and with PI. Materials and Methods This study had institutional review board approval. We scanned thirteen subjects on a 3 T scanner using 26 receive-elements and a 3-D FLASH sequence without and with PI (acceleration factors (AF) 2, 3, 4). We assessed SNR, depiction of individual trabeculae, PI performance (1/g-factor), and image quality with PI (1=non-visualization to 5=excellent). Results SNR maps demonstrate higher SNR for the 26-element setup compared to a 12-element setup for hip MRI. Without PI, individual proximal femur trabeculae were well-depicted, including microarchitectural deterioration in osteoporotic subjects. With PI, 1/g values for the 26-element/12-element receive-setup were 0.71/0.45, 0.56/0.25, and 0.44/0.08 at AF2, AF3, and AF4, respectively. Image quality was: AF1, excellent (4.8±0.4); AF2, good (4.2±1.0); AF3, average (3.3±1.0); AF4, non-visualization (1.4±0.9). Conclusion A 26-element receive-setup permits 3 T MRI of proximal femur microarchitecture with good image quality up to PI AF2. PMID:24711013

  1. 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

  2. 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. PMID:24945936

  3. 3D hybrid tectono-stochastic modeling of naturally fractured reservoir: Application of finite element method and stochastic simulation technique

    NASA Astrophysics Data System (ADS)

    Gholizadeh Doonechaly, N.; Rahman, S. S.

    2012-05-01

    Simulation of naturally fractured reservoirs offers significant challenges due to the lack of a methodology that can utilize field data. To date several methods have been proposed by authors to characterize naturally fractured reservoirs. Among them is the unfolding/folding method which offers some degree of accuracy in estimating the probability of the existence of fractures in a reservoir. Also there are statistical approaches which integrate all levels of field data to simulate the fracture network. This approach, however, is dependent on the availability of data sources, such as seismic attributes, core descriptions, well logs, etc. which often make it difficult to obtain field wide. In this study a hybrid tectono-stochastic simulation is proposed to characterize a naturally fractured reservoir. A finite element based model is used to simulate the tectonic event of folding and unfolding of a geological structure. A nested neuro-stochastic technique is used to develop the inter-relationship between the data and at the same time it utilizes the sequential Gaussian approach to analyze field data along with fracture probability data. This approach has the ability to overcome commonly experienced discontinuity of the data in both horizontal and vertical directions. This hybrid technique is used to generate a discrete fracture network of a specific Australian gas reservoir, Palm Valley in the Northern Territory. Results of this study have significant benefit in accurately describing fluid flow simulation and well placement for maximal hydrocarbon recovery.

  4. 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

  5. CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES: Screening-Dependent Study of Superconductivity in 3d-Transition Metals Binary Alloys Superconductors

    NASA Astrophysics Data System (ADS)

    Vora, Aditya M.

    2009-03-01

    In the present article, we report the screening-dependent study of the superconducting state parameters (SSPs), viz. electron-phonon coupling strength λ, Coulomb pseudopotential μ*, transition temperature TC, isotope effect exponent α, and effective interaction strength N0V of 3d-band transition metals binary alloys superconductors have been made extensively in the present work using a model potential formalism and employing the pseudo-alloy-atom (PAA) model for the first time. Five local field correction functions proposed by Hartree (H), Taylor (T), Ichimaru-Utsumi (IU), Farid et al. (F) and Sarkar et al. (S) are used in the present investigation to study the screening influence on the aforesaid properties. The present results of the SSPs obtained from H-screening are found in qualitative agreement with the available experimental data wherever exist.

  6. 3D numerical modeling of the lateral transition between viscous overthrusting and folding with application to the Helvetic nappe system

    NASA Astrophysics Data System (ADS)

    Spitz, Richard; Schmalholz, Stefan; Kaus, Boris

    2016-04-01

    The Helvetic nappe system of the European Alps is generally described as a complex of fold and thrust belts. While the overall geology of the system has been studied in detail, the understanding of the tectonic development and mechanical interconnection between overthrusting and folding is still incomplete. One clue comes from the mechanical stratigraphy and the corresponding lateral transition from overthrusting to folding, which is characteristic for the Helvetic nappe system. We employ a three-dimensional numerical model with linear and non-linear viscous rheology to investigate the control of the lateral variation in the thickness of a weak detachment horizon on the transition from folding to overthrusting during continental shortening. The model configuration is based on published work based on 2D numerical simulations. The simulations are conducted with the three-dimensional staggered-grid finite difference code LaMEM (Lithosphere and Mantle Evolution Model), which allows for coupled nonlinear thermo-mechanical modeling of lithospheric deformation with visco-elasto-plastic rheology and computation on massive parallel machines. Our model configuration consists of a stiff viscous layer, with a pre-existing weak zone, resting within a weaker viscous matrix. The reference viscosity ratio μL/μM (for the same strain rate) between the layer and matrix ranges from 10 to 200. The simulations were run with several distinct initial geometries by altering the thickness of the detachment horizon below the stiff layer across the configurations. Shortening with a constant bulk rate is induced by the prescription of a horizontal velocity on one side of the model. The first results of our simulations highlight the general importance of the initial geometry on the lateral transition from overthrusting to folding. Additionally, models with a stepwise lateral variation of the detachment horizon indicate a fold development orthogonal to the main compressional axis.

  7. Drawing the geometry of 3d transition metal-boron pairs in silicon from electron emission channeling experiments

    NASA Astrophysics Data System (ADS)

    Silva, D. J.; Wahl, U.; Correia, J. G.; Augustyns, V.; Lima, T. A. L.; Costa, A.; Bosne, E.; da Silva, M. R.; Araújo, J. P.; Pereira, L. M. C.

    2016-03-01

    Although the formation of transition metal-boron pairs is currently well established in silicon processing, the geometry of these complexes is still not completely understood. We investigated the lattice location of the transition metals manganese, iron, cobalt and nickel in n- and p+ -type silicon by means of electron emission channeling. For manganese, iron and cobalt, we observed an increase of sites near the ideal tetrahedral interstitial position by changing the doping from n- to p+ -type Si. Such increase was not observed for Ni. We ascribe this increase to the formation of pairs with boron, driven by Coulomb interactions, since the majority of iron, manganese and cobalt is positively charged in p+ -type silicon while Ni is neutral. We propose that breathing mode relaxation around the boron ion within the pair causes the observed displacement from the ideal tetrahedral interstitial site. We discuss the application of the emission channeling technique in this system and, in particular, how it provides insight on the geometry of such pairs.

  8. Magnetic properties of FeCu (3 d transition metals) SiB alloys with fine grain structure

    SciTech Connect

    Sawa, T. ); Takahashi, Y. )

    1990-05-01

    Soft magnetic properties were investigated together with crystallization process and grain size for FeCu (3{ital d} transition metals) SiB alloys with fine grains. They were rapidly quenched from the melt to achieve amorphous states and then annealed above their crystallization temperatures. In the group of 3{ital d} transition metals studied, low magnetic core loss at high frequency was obtained for V-substituted Fe-based alloys, because only a bcc Fe solid solution with diameter of about 20 nm precipitated. On the other hand, Cr- or Mn-substituted alloys could not be attained with good soft magnetic properties because of the existence of Fe-metalloid compounds besides the bcc phase by annealing above their crystallization temperatures. The effect of grain size on the soft magnetic properties is more prominent at lower frequency. Diffraction peaks which are characteristics of an ordered phase (DO{sub 3}) are observed, which is the origin of excellent soft magnetic properties in FeAlSi alloys.

  9. X-Ray Emission Spectra and Electronic Structures of Red Phosphorus, 3d Transition-Metal Phosphides and III V Compounds

    NASA Astrophysics Data System (ADS)

    Sugiura, Chikara

    1995-07-01

    The P Kβ emission spectra in fluorescence from red amorphous phosphorus, 3d transition-metal phosphides TiP, CrP, FeP, Fe2P, Fe3P, CoP, Co2P, Ni5P4, Ni2P, Ni3P, Cu3P, ZnP2 (black) and Zn3P2, and the semiconducting phosphides of the III-V type, BP, AlP, GaP and InP are measured with a high-resolution two-crystal vacuum spectrometer equipped with Ge(111) crystals. The influence of the metal atoms appears distinctly on the P Kβ fluorescence emission spectra. The measured spectra are compared with available X-ray emission and XPS valence-band spectra and theoretical energy-band calculations on a common energy scale. It is shown that considerable p-d, s mixing occurs in the valence bands of the 3d transition-metal phosphides and the P 3p states mix fairly with the P 3s states in the valence bands of red phosphorus, Gap and InP

  10. 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.

  11. 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.

  12. 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

  13. 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

  14. Extraction of 3d transition metals from molten cesium-sodium-potassium/acetate eutectic into dodecane using organophosphorous ligands

    SciTech Connect

    Maroni, V.A.; Philbin, C.E.; Yonco, R.M.

    1983-04-01

    Measurements have been made of the transfer of the transition metal cations Cr/sup 3 +/, Fe/sup 2 +/, Co/sup 2 +/, Ni/sup 2 +/ from molten cesium acetate-sodium acetate-potassium acetate eutectic (50-25-25 mol%, mp approx. 90/sup 0/C) into dodecane solutions containing selected acidic and neutral organophosphorous extracting ligands. The ordering of the relative rates and extents of extraction when the ligand bis(2-ethylhexyl)phosphinic acid, H(DEPH), is employed (and the conditions of extraction are the same for each cation) is Co/sup 2 +/ > Fe/sup 2 +/ > Cr/sup 3 +/ > Ni/sup 2 +/. Comparisons of results obtained using the acidic ligand H(DEPH) and the neutralligand Tri-n-octylphosphien oxide, TOPO, indicate that the extractible TM complex does not contain acetate as a charge neutralizing ligand, but rather requires complete displacement of inner sphere acetate ions by both protonated and deprotonated alkylphosphinate groups. In the case of Co/sup 2 +/, the extraction reaction involves the transformation of the cation from an octahedral ligand field in the acetate eutectic to a tetrahedral ligand field in the H(DEPH)/dodecane phase. The mechanism(s) controlling the transfer kinetics has not been elucidated, but it is noted that the rates of extraction from the acetate eutectic seem to be much slower than has been observed for extractions of transition metals from molten alkali metal thiocyanate and nitrate media over comparable temperature ranges (140 to 180/sup 0/C). 1 figure, 2 tables.

  15. 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

  16. 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.

  17. 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.

  18. 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

  19. The 3D flow structures generated by a pair of cubic roughness elements in a turbulent channel flow resolved using holographic microscopy

    NASA Astrophysics Data System (ADS)

    Gao, Jian; Katz, Joseph

    2015-11-01

    In studies of turbulent flows over rough walls, considerable efforts have been put on the overall effects of roughness parameters such as roughness height and spatial arrangement on the mean profiles and turbulence statistics. However there is very little experimental data on the generation, evolution, and interaction among roughness-initiated turbulent structures, which are essential for elucidating the near-wall turbulence production. As a first step, we approach this problem experimentally by applying digital holographic microscopy (DHM) to measure the flow and turbulence around a pair of cubic roughness elements embedded in the inner part of a high Reynolds number turbulent channel flow (Reτ = 2000 - 5000). The ratio of half-channel height (h) to cube height (a) is 25, and the cubes are aligned in the spanwise direction, and separated by 1.5 a. DHM provides high-resolution three-dimensional (3D) three-component (3C) velocity distributions. The presentation discusses methods to improve the data accuracy, both during the hologram acquisition and particle tracking phases. First, we compare and mutually validate velocity fields obtained from a two-view DHM system. Subsequently, during data processing, the seven criteria used for particle tracking is validated and augmented by planar tracking of particle image projections. Sample results reveal instantaneous 3D velocity fields and vortical structures resolved in fine details of several wall units. Funded by NSF and ONR.

  20. 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.

  1. 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.

  2. Non-invasive measurement of cholesterol in human blood by impedance technique: an investigation by 3D finite element field modelling

    NASA Astrophysics Data System (ADS)

    Aristovich, Ekaterina; Khan, Sanowar

    2013-06-01

    This paper concerns detection of particle concentration (e.g. cholesterol) in conductive media (e.g. human blood) by impedance technique. The technique is based on changes in the impedance measurement across a given conducting medium due to changes in the particle concentration. The impedance is calculated by calculating the current through the conducting media produced by electric field distribution between two electrodes. This is done by modelling and computation of 3D electric fields between the electrodes for known voltages applied between them using the well-known finite element method (FEM). The complexity of such FE models is attributed to particle distribution, their geometric and material parameters, and their shape and size which can be of many orders of magnitude smaller than the overall problem domain under investigation. This paper overcomes this problem by adopting an effective particle coagulation (aggregation) strategy in FE modelling without significantly affecting the accuracy of field computation.

  3. Full-vectorial finite element method based eigenvalue algorithm for the analysis of 2D photonic crystals with arbitrary 3D anisotropy.

    PubMed

    Hsu, Sen-Ming; Chang, Hung-Chun

    2007-11-26

    A full-vectorial finite element method based eigenvalue algorithm is developed to analyze the band structures of two-dimensional (2D) photonic crystals (PCs) with arbitray 3D anisotropy for in-planewave propagations, in which the simple transverse-electric (TE) or transverse-magnetic (TM) modes may not be clearly defined. By taking all the field components into consideration simultaneously without decoupling of the wave modes in 2D PCs into TE and TM modes, a full-vectorial matrix eigenvalue equation, with the square of the wavenumber as the eigenvalue, is derived. We examine the convergence behaviors of this algorithm and analyze 2D PCs with arbitrary anisotropy using this algorithm to demonstrate its correctness and usefulness by explaining the numerical results theoretically. PMID:19550864

  4. 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.

  5. 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).

  6. High-resolution high-sensitivity elemental imaging by secondary ion mass spectrometry: from traditional 2D and 3D imaging to correlative microscopy.

    PubMed

    Wirtz, T; Philipp, P; Audinot, J-N; Dowsett, D; Eswara, S

    2015-10-30

    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). PMID:26436905

  7. Multigrid methods and high order finite difference for flow in transition - Effects of isolated and distributed roughness elements

    NASA Technical Reports Server (NTRS)

    Liu, C.; Liu, Z.

    1993-01-01

    The high order finite difference and multigrid methods have been successfully applied to direct numerical simulation (DNS) for flow transition in 3D channels and 3D boundary layers with 2D and 3D isolated and distributed roughness in a curvilinear coordinate system. A fourth-order finite difference technique on stretched and staggered grids, a fully-implicit time marching scheme, a semicoarsening multigrid method associated with line distributive relaxation scheme, and a new treatment of the outflow boundary condition, which needs only a very short buffer domain to damp all wave reflection, are developed. These approaches make the multigrid DNS code very accurate and efficient. This makes us not only able to do spatial DNS for the 3D channel and flat plate at low computational costs, but also able to do spatial DNS for transition in the 3D boundary layer with 3D single and multiple roughness elements. Numerical results show good agreement with the linear stability theory, the secondary instability theory, and a number of laboratory experiments.

  8. 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.

  9. Controlling the carrier lifetime of nearly threading-dislocation-free ZnO homoepitaxial films by 3d transition-metal doping

    NASA Astrophysics Data System (ADS)

    Chichibu, S. F.; Kojima, K.; Yamazaki, Y.; Furusawa, K.; Uedono, A.

    2016-01-01

    Carrier lifetime in nearly threading-dislocation-free ZnO homoepitaxial films was controlled by doping 3d transition-metals (TMs), Ni and Mn. The photoluminescence lifetime of the near-band-edge emission (τPL) was decreased linearly by increasing TM concentration, indicating that such TMs are predominant nonradiative recombination centers (NRCs). From this relationship, exciton capture-cross-section ( σex ) of 2.4 × 10-15 cm2 is obtained. Because σex of native-NRCs (Zn-vacancy complexes) is likely larger than this value, the linear dependence of the internal quantum efficiency on τPL observed in our TM-doped ZnO and unintentionally doped ZnO in literatures indicates that the concentrations of native-NRCs in the latter are "lower than" 1016-1017 cm-3.

  10. 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

  11. 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.

  12. 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

  13. 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

  14. Modelling of the steady state thermal behaviour of a permanent magnet direct current motor with commutator. 3D finite elements study

    NASA Astrophysics Data System (ADS)

    Bernard, R.; Glises, R.; Chamagne, D.; Cuchet, D.; Kauffmann, J. M.

    1999-08-01

    The aim of this work concerns the development and the validation of a thermal steady state model applied to a permanent magnet direct current motor with commutator. The rated power of the machine is 120 W. Design has been realized thanks to the thermal modulus of the computation software with the finite element method Flux3D. It is shown in this work how it is possible to use only the heat equation to simulate the thermal behaviour of the motor. It implies calculating of new fluid conductivities (considering also all thermal modes) by comparison of calculated and experimental temperatures. To realize these 3D modelizations, it is necessary to know and to locate all the losses of the motor which are considered as thermal sources. The experimental temperatures are given by 40 chromel-alumel thermocouples of 100 μm diameter located in the rotor and the stator of the machine. Numerical computations use Dirichlet boundary layer conditions given by an IR camera. Ce travail concerne le développement et la validation d'un modèle de simulation du comportement thermique tridimensionnel en régime permanent d'un moteur électrique de 120 watt à courant continu, à aimants permanents et à collecteur. Le logiciel est développé à partir du code de calculs par éléments finis Flux3D. L'équation de la chaleur modélise l'ensemble des transferts thermiques du moteur. Cela nécessite de recaler certains paramètres fluides par comparaison des températures simulées et expérimentales. Une séparation détaillée des différentes pertes est nécessaire pour obtenir une bonne précision finale. Un banc d'essais thermiques permet d'obtenir à l'aide de 40 thermocouples (chromel-alumel de 100 μm de diamètre) les températures au stator et au rotor. Une caméra thermographique infrarouge donne les conditions aux limites de Dirichlet nécessaires à la modélisation.

  15. Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method

    NASA Astrophysics Data System (ADS)

    Xu, Zhongnan; Joshi, Yogesh V.; Raman, Sumathy; Kitchin, John R.

    2015-04-01

    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.

  16. 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.

  17. 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.

  18. 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.

  19. 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

    2016-06-01

    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.

  20. Coronal and transition-region Doppler shifts of an active region 3D-MHD model as indicator for the magnetic activity cycle of solar-like stars

    NASA Astrophysics Data System (ADS)

    Bourdin, Philippe A.

    2015-08-01

    For the Sun and solar-like stars, Doppler blueshifts are observed in the hot corona, while in average redshifts are seen in the cooler transition region layer below the corona. This clearly contradicts the idea of a continuous flow-equilibrium starting from a star's atmosphere and forming the stellar wind. To explain this, we implement a 3D-MHD model of the solar corona above an observed active region and use an atomic database to obtain the emission from the million Kelvin hot plasma. The generated EUV-bright loops system from the model compares well to the observed coronal loops. Therefore, we have access to realistic plasma parameters, including the flow dynamics within the active region core, and can derive total spectra as if we look the Sun as a star. We compare the model spectra to actual statistical observations of the Sun taken at different magnetic activity levels. We find characteristic Doppler-shift statistics that can be used to identify the magnetic activity state of the Sun and solar-like stars. This should help to model the variability of such stars by inferring their activity level from total spectra of coronal and transition-region emission lines.

  1. Optical properties and structural phase transitions of lead-halide based inorganic-organic 3D and 2D perovskite semiconductors under high pressure

    NASA Astrophysics Data System (ADS)

    Matsuishi, K.; Ishihara, T.; Onari, S.; Chang, Y. H.; Park, C. H.

    2004-11-01

    Optical absorption, photoluminescence and Raman scattering of lead-halide based inorganic-organic perovskite semiconductors were measured under quasi-hydrostatic pressure at room temperature. For the 3D perovskite semiconductor, (CH3NH3)PbBr3, the free exciton photoluminescence band exhibits red-shifts with pressure, and jumps to a higher energy by 0.07 eV at 0.8 GPa, which is associated with a phase transition from a cubic to an orthorhombic structure confirmed by Raman scattering. Above the phase transition pressure, the exciton band shows blue-shifts with further increasing pressure, and eventually disappears above 4.7 GPa. The results are compared with those for the 2D perovskite semiconductor, (C4H9NH3)2PbI4. First principles pseudopotential calculations were performed to investigate changes in octahedral distortion and electronic band structures with pressure. The calculations have explained the origins of the intriguing changes in the electronic states with pressure in view of bonding characters between atomic orbitals in octahedra.

  2. Five novel transition metal coordination polymers with 2D/3D framework structure based on flexible H{sub 2}tzda and ancillary ligand bpe

    SciTech Connect

    Wang Yuting; Xu Yan; Fan Yaoting; Hou Hongwei

    2009-10-15

    Five new transition metal coordination polymers based on H{sub 2}tzda and co-ligand bpe, {l_brace}[M(tzda)(bpe)].H{sub 2}O{r_brace}{sub n} [M=Zn(1), Cd(2), Mn(3), Co(4)] and [Ni{sub 2}(tzda){sub 2}(bpe){sub 2}(H{sub 2}O)]{sub n} (5) [H{sub 2}tzda=(1,3,4-thiadiazole-2,5-diyldithio)diacetic acid, bpe=1,2-bis(4-pyridyl)ethane], have been hydrothermally synthesized and structurally characterized. Compounds 1-4 feature a 2D-layered architecture generated from [M(tzda)]{sub n} moiety with double-chain structure cross-linking bpe spacers. However, the conformations bpe adopts in 3 and 4 are different from those in 1 and 2 due to the rotation of C-C single bond in bpe. Polymer 5 exhibits an interesting 3D porous framework with 2-fold interpenetration, in which intriguing 1D double helix chains are observed. The photoluminescence properties of 1 and 2 in the solid-state at room temperature are investigated. In addition, variable-temperature magnetic data show weak antiferromagnetic behavior in 3-5. - Graphical abstract: Five new transition metal coordination polymers based on flexible H{sub 2}tzda and bpe have been hydrothermally synthesized and characterized by X-ray diffraction, luminescent emission spectra and low-temperature magnetic measurements, respectively.

  3. 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). PMID:25643644

  4. 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

  5. In-situ, nanometer-scale visualization of nanoparticle phase transitions and light-matter interactions in 2- and 3-D

    NASA Astrophysics Data System (ADS)

    Dionne, Jennifer

    2015-03-01

    We present new spectroscopic techniques that enable visualization of nanoparticle phase transitions in reactive environments and light-matter interactions with nanometer-scale resolution. First, we directly monitor hydrogen absorption and desorption in individual palladium nanocrystals. Our approach is based on in-situ electron energy-loss spectroscopy (EELS) in an environmental transmission electron microscope. By probing hydrogen-induced shifts of the palladium plasmon resonance, we find that hydrogen loading and unloading isotherms are characterized by abrupt phase transitions and macroscopic hysteresis gaps. These results suggest that alpha and beta phases do not coexist in single-crystalline nanoparticles, in striking contrast with conventional phase transitions and ensemble measurements of Pd nanoparticles. Then, we then extend these techniques to monitor nanoparticle reactions in a liquid environment. By constructing a flow chamber, we directly monitor growth and assembly of colloidal plasmonic metamaterial constituents induced by chemical catalysts. Lastly, we introduce a novel tomographic technique, cathodoluminescence spectroscopic tomography, to probe optical properties in three dimensions with nanometer-scale spatial and spectral resolution. Particular attention is given to reconstructing a 3D metamaterial resonator supporting broadband electric and magnetic resonances at optical frequencies. Our tomograms allow us to locate regions of efficient cathodoluminescence across visible and near-infrared wavelengths, with contributions from material luminescence and radiative decay of electromagnetic eigenmodes. The experimental signal can further be correlated with the radiative local density of optical states in particular regions of the reconstruction. Our results provide a general framework for visualizing chemical reactions and light-matter interactions in plasmonic materials and metamaterials, with sub-nanometer-scale resolution, and in three-dimensions.

  6. 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

  7. Implementation of the Blade Element Momentum Method into a High-Resolution 3-D Atmospheric Model: Evaluating a Parameterization for Wind Turbines

    NASA Astrophysics Data System (ADS)

    Sta. Maria, M.; Ketefian, G. S.; Jacobson, M. Z.

    2010-12-01

    In order to simulate better the effects of wind turbines on meteorology and climate, a parameterization based on the Blade Element Momentum (BEM) theory was developed and integrated into a high-resolution 3-D non-hydrostatic atmospheric model that conserves several domain-integrated quantities. The BEM model calculates the forces the blade exerts on the atmosphere and feeds it back as body forces in the momentum equations of the atmospheric model. Since the BEM method calculates these forces along a turbine blade, the parameterization allows for model spatial resolutions on the order of a few to tens of meters. This study examines the advantages and limitations of such a parameterization. The BEM calculates the rotational force that the blades exert on the air, and this study investigates whether this parameterization is able to capture rotation in the wake. The dependency on model resolution is also studied to determine the optimum model resolution for simulating wind turbine-atmosphere interactions. The atmospheric model is also used to estimate the distance downwind of a turbine at which wind speeds recover. This is an important parameter for determining optimal wind farm spacing. Model results will be compared with previous parameterizations and wake data gathered in the field and from wind tunnel studies.

  8. 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.

  9. 3D finite element simulation of microstructure evolution in blade forging of Ti-6Al-4V alloy based on the internal state variable models

    NASA Astrophysics Data System (ADS)

    Luo, Jiao; Wu, Bin; Li, Miao-Quan

    2012-02-01

    The physically-based internal state variable (ISV) models were used to describe the changes of dislocation density, grain size, and flow stress in the high temperature deformation of titanium alloys in this study. The constants of the present models could be identified based on experimental results, which were conducted at deformation temperatures ranging from 1093 K to 1303 K, height reductions ranging from 20% to 60%, and the strain rates of 0.001, 0.01, 0.1, 1.0, and 10.0 s-1. The physically-based internal state variable models were implemented into the commercial finite element (FE) code. Then, a three-dimensional (3D) FE simulation system coupling of deformation, heat transfer, and microstructure evolution was developed for the blade forging of Ti-6Al-4V alloy. FE analysis was carried out to simulate the microstructure evolution in the blade forging of Ti-6Al-4V alloy. Finally, the blade forging tests of Ti-6Al-4V alloy were performed to validate the results of FE simulation. According to the tensile tests, it is seen that the mechanical properties, such as tensile strength and elongation, satisfy the application requirements well. The maximum and minimum differences between the calculated and experimental grain size of primary α phase are 11.71% and 4.23%, respectively. Thus, the industrial trials show a good agreement with FE simulation of blade forging.

  10. Genetic and phenotypic analysis of the mouse mutant mh2J, an Ap3d allele caused by IAP element insertion.

    PubMed

    Kantheti, Prameela; Diaz, Maria E; Peden, Andrew E; Seong, Eunju E; Dolan, David F; Robinson, Margaret S; Noebels, Jeffrey L; Burmeister, Margit L

    2003-03-01

    Mocha (mh), a mouse model for Hermansky-Pudlak syndrome (HPS), is characterized by platelet storage pool deficiency, pigment dilution, and deafness as well as neurological abnormalities. The trans-Golgi/endosome adaptor-related complex AP-3 is missing in mh mice owing to a deletion in the gene encoding the delta subunit. Mice mutant for a second allele, mh(2J), are as hyperactive as mh, and display both spike wave absence and generalized tonic clonic seizures, but have less coat color dilution, no hearing loss, and no hypersynchronized EEG. Here we show that the mh(2J) mutation is due to an IAP element insertion in the Ap3d gene leading to a C-terminally truncated protein. Despite correct assembly of the AP-3 complex and localization to the trans-Golgi network and endosomes, AP-3 function in neurons remains impaired. While mh mice show a severe reduction of vesicular zinc (TIMM staining) owing to mislocalization and degradation of the Zinc transporter ZnT-3, the TIMM and ZnT-3 staining patterns in mh(2J) varies, with normal expression in hippocampal mossy fibers, but abnormal patterns in neocortex. These results indicate that the N-terminal portion of the delta subunit is sufficient for AP-3 complex assembly and subcellular localization to the TGN/endosomes, while subsequent function is regulated in part by cell-specific interactions with the C-terminal portion. PMID:12647238

  11. Implementation of a 3D porcine lumbar finite element model for the simulation of monolithic spinal rods with variable flexural stiffness.

    PubMed

    Brummund, Martin; Brailovski, Vladimir; Facchinello, Yann; Petit, Yvan; Mac-Thiong, Jean-Marc

    2015-08-01

    Monolithic superelastic-elastoplastic spinal rods (MSER) are promising candidates to provide (i) dynamic stabilisation in spinal segments prone to mechanical stress concentration and adjacent segment disease and (ii) to provide fusion-ready stabilization in spinal segments at risk of implant failure. However, the stiffness distributions along the rod's longitudinal axis that best meet clinical requirements remain unknown. The present study is part of a mixed numerical experimental research project and aims at the implementation of a 3D finite element model of the porcine lumbar spine to study the role of MSER material properties and stiffness distributions on the intradiscal pressure distribution in the adjacent segment. In this paper, preliminary intradiscal pressure predictions obtained at one functional spinal unit are presented. Due to a lack of porcine material property data, these predictions were obtained on the basis of uncalibrated human vertebral disc data which were taken from the literature. The results indicate that human annulus and nucleus data predict experimental porcine in vivo and in vitro data reasonably well for the compressive forces of varying magnitudes. PMID:26736412

  12. 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

  13. 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

  14. 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". PMID:27265300

  15. 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

  16. 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.

  17. Optical and infrared absorption spectra of 3d transition metal ions-doped sodium borophosphate glasses and effect of gamma irradiation

    NASA Astrophysics Data System (ADS)

    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 200-900 nm 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.

  18. DFT+U study of electrical levels and migration barriers of early 3 d and 4 d transition metals in silicon

    NASA Astrophysics Data System (ADS)

    Marinopoulos, A. G.; Santos, P.; Coutinho, J.

    2015-08-01

    Owing to their strong interaction with carriers, early 3 d -row (Ti, V, and Cr) and 4 d -row (Zr, Nb, and Mo) transition metals (TMs) are undesired contaminants in solar- and electronic-grade Si. The increasing stringent control of contamination levels is urging an accurate picture of their electronic structure. In the present work, the electrical levels and migration energies of these TMs are determined by means of standard density-functional theory (DFT) and a rotationally invariant formulation of DFT+U . The latter approach improves on the treatment of electronic correlations at the TM sites and relies on on-site Hubbard Coulomb and Hund's exchange parameters U and J , respectively. These are calculated self-consistently from linear-response theory without fitting to experimental data. The effect of correlation was found more pronounced for Ti and V, with a strong impact on the location of their electrical levels. In most cases, the agreement with the experimental data is satisfactory allowing the identification of the type and character of the levels. For Cr and Mo in particular, the results resolve longstanding controversies concerning the type and position of the levels. The obtained migration barriers display moderate charge-state and correlation dependency. High barriers were found for all metals studied, with the exception of Cr, confirming them as slow diffusers in silicon among the whole TM family.

  19. Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study.

    PubMed

    Yu, Weiyang; Zhu, Zhili; Niu, Chun-Yao; Li, Chong; Cho, Jun-Hyung; Jia, Yu

    2016-12-01

    We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund's rule. The TM-doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities show dilute magnetic semiconductor (DMS) properties while those with Sc and Co impurities show nonmagnetic properties. On the other hand, the TM-doped blue phosphorenes with V, Cr, Mn, and Fe impurities show DMS properties, with Ni impurity showing half-metal properties, whereas Sc- and Co-doped systems show nonmagnetic properties. We identify two different regimes depending on the occupation of the hybridized electronic states of TM and phosphorous atoms: (i) bonding states are completely empty or filled for Sc- and Co-doped black and blue phosphorenes, leading to nonmagnetic; (ii) non-bonding d states are partially occupied for Ti-, V-, Cr-, Mn-, Fe- and Ni-doped black and blue phosphorenes, giving rise to large and localized spin moments. These results provide a new route for the potential applications of dilute magnetic semiconductor and half-metal in spintronic devices by employing black and blue phosphorenes. PACS numbers: 73.22.-f, 75.50.Pp, 75.75. + a. PMID:26858159

  20. Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3 d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study

    NASA Astrophysics Data System (ADS)

    Yu, Weiyang; Zhu, Zhili; Niu, Chun-Yao; Li, Chong; Cho, Jun-Hyung; Jia, Yu

    2016-02-01

    We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3 d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund's rule. The TM-doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities show dilute magnetic semiconductor (DMS) properties while those with Sc and Co impurities show nonmagnetic properties. On the other hand, the TM-doped blue phosphorenes with V, Cr, Mn, and Fe impurities show DMS properties, with Ni impurity showing half-metal properties, whereas Sc- and Co-doped systems show nonmagnetic properties. We identify two different regimes depending on the occupation of the hybridized electronic states of TM and phosphorous atoms: (i) bonding states are completely empty or filled for Sc- and Co-doped black and blue phosphorenes, leading to nonmagnetic; (ii) non-bonding d states are partially occupied for Ti-, V-, Cr-, Mn-, Fe- and Ni-doped black and blue phosphorenes, giving rise to large and localized spin moments. These results provide a new route for the potential applications of dilute magnetic semiconductor and half-metal in spintronic devices by employing black and blue phosphorenes. PACS numbers: 73.22.-f, 75.50.Pp, 75.75. + a

  1. 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. PMID:26828950

  2. 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%.

  3. Neutrinoless double-β decay and nuclear transition matrix elements

    NASA Astrophysics Data System (ADS)

    Rath, P. K.

    2015-10-01

    Within mechanisms involving the light Majorana neutrinos, squark-neutrino, Majorons, sterile neutrinos and heavy Majorana neutrino, nuclear transition matrix elements for the neutrinoless (β-β-)0ν decay of 96Zr, 100Mo, 128,130Te and 150Nd 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-β-ϕϕ)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%.

  4. Study on the Influence of the Refinement of a 3-D Finite Element Mesh in Springback Evaluation of Plane-Strain Channel Sections

    NASA Astrophysics Data System (ADS)

    Padmanabhan, R.; Oliveira, M. C.; Baptista, A. J.; Alves, J. L.; Menezes, L. F.

    2007-05-01

    Springback phenomenon associated with the elastic properties of sheet metals makes the design of forming dies a complex task. Thus, to develop consistent algorithms for springback compensation an accurate prediction of the amount of springback is mandatory. The numerical simulation using the finite element method is consensually the only feasible method to predict springback. However, springback prediction is a very complicated task and highly sensitive to various numerical parameters of finite elements (FE), such as: type, order, integration scheme, shape and size, as well the time integration formulae and the unloading strategy. All these numerical parameters make numerical simulation of springback more sensitive to numerical tolerances than the forming operation. In case of an unconstrained cylindrical bending, the in-plane to thickness FE size ratio is more relevant than the number of FE layers through-thickness, for the numerical prediction of final stress and strain states, variables of paramount importance for an accurate springback prediction. The aim of the present work is to evaluate the influence of the refinement of a 3-D FE mesh, namely the in-plane mesh refinement and the number of through-thickness FE layers, in springback prediction. The selected example corresponds to the first stage of the "Numisheet'05 Benchmark♯3", which consists basically in the sheet forming of a channel section in an industrial-scale channel draw die. The physical drawbeads are accurately taken into account in the numerical model in order to accurately reproduce its influence during the forming process simulation. FEM simulations were carried out with the in-house code DD3IMP. Solid finite elements were used. They are recommended for accuracy in FE springback simulation when the ratio between the tool radius and blank thickness is lower than 5-6. In the selected example the drawbead radius is 4.0 mm. The influence of the FE mesh refinement in springback prediction is

  5. 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.

  6. 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.

  7. 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. PMID:25753623

  8. Density functional study of the stable oxidation states and the binding of oxygen in MO4 clusters of the 3d elements.

    PubMed

    Uzunova, Ellie L

    2011-10-01

    The tetraoxide clusters with stoichiometry MO(4), and the structural isomers with side-on and end-on bonded dioxygen, are studied by DFT with the B1LYP functional. Diperoxides M(O(2))(2) are the most stable clusters at the beginning (Sc, Ti) and at the end of the row (Co-Cu), the latter being planar. For V, Cr, and Mn, the dioxoperoxides O(2)M(O(2)) are the most stable isomers. Low-spin states are dominant for the nonplanar diperoxides M(O(2))(2) and dioxoperoxides O(2)M(O(2)), and the local magnetic moment at the metal cations is small. The local charge on the metal cation center is higher in the diperoxides of Sc and Ti; it drops significantly in the dioxoperoxides of V and Cr. The iron dioxosuperoxide in the (3)A'' state, which contains end-on bonded dioxygen, OOFeO(2), is an exception with higher charge on Fe. In the planar diperoxides of Co, Ni, and Cu, oxygen-to-metal charge transfer is significant, and the local charge on the metal cation is close to 1. In all tetraoxygen clusters of the 3d elements, the cation center remains strongly electrophilic and interacts with Ar atoms from the inert-gas matrix, where the clusters are trapped for IR spectral studies. Significant frequency shifts in the matrix are found for the dioxoperoxide of vanadium, O(2)V(O(2)), the dioxosuperoxide of iron, OOFeO(2), and the nickel diperoxide, Ni(O(2))(2). PMID:21875076

  9. 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.

  10. 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.

  11. 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.

  12. 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

  13. An enhanced finite element technique for diffuse phase transition

    NASA Astrophysics Data System (ADS)

    Münch, I.; Krauß, M.

    2015-10-01

    We propose a finite element technique to enhance phase-field simulations. As adaptive p-method it and can be generally applied to finite element formulations. However, diffuse interfaces have non-linear gradients within regions typically smaller compared to the size of the overall model. Thus, enhanced field interpolation with higher polynomial functions on demand allows for coarser meshing or lower regularization length for the phase transition. Our method preserves continuity of finite elements and is particularly advantageous in the context of parallelized computing. An analytical solution for the evolution of a phase-field variable governed by the Allen-Cahn equation is used to define an error measure and to investigate the proposed method. Several examples demonstrate the capability of this finite element technique.

  14. 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

  15. Characterization by combined optical and FT infrared spectra of 3d-transition metal ions doped-bismuth silicate glasses and effects of gamma irradiation

    NASA Astrophysics Data System (ADS)

    ElBatal, F. H.; Abdelghany, A. M.; ElBatal, H. A.

    2014-03-01

    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 (Fe3+) ions present as contaminated impurities within the raw materials and from absorption of main constituent trivalent bismuth (Bi3+) 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 Bi3+ 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.

  16. 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.

  17. First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc, V, Cr, Mn, Fe, Ni, Cu) doped CoO

    NASA Astrophysics Data System (ADS)

    Liu, R. X.; Wang, X. C.; Chen, G. F.; Yang, B. H.

    2016-03-01

    We have studied the electronic structure and magnetism of the single transitional metal element X=Sc, V, Cr, Mn, Fe, Ni, Cu-doped CoO systems by first-principles calculations. At X=Sc, Cr, Cu, the binding energy of the doped systems is lower than pure CoO, suggesting that these systems are energetically stable. In the Sc, V, Cr, Mn, Fe, Ni, Cu-doped 2×2×2 CoO supercells, the total magnetic moments are 3.03, 5.64, 6.80, 7.70, 6.93, 2.30 and 1.96 μB, respectively. At X=Cr and Fe, the doped CoO systems are half-metallic with a high spin polarization. The large magnetic moment and high spin polarization in the Cr and Fe-doped CoO are important for the design of the spintronic devices.

  18. 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

  19. 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

  20. 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.

  1. 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

  2. 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?

  3. 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

  4. 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. PMID:26854878

  5. Stability of the ω structure of transition elements

    NASA Astrophysics Data System (ADS)

    Ikeda, Yuji; Tanaka, Isao

    2016-03-01

    Properties of the ω structure are investigated for 27 transition elements from the viewpoints of thermodynamical and dynamical stability based on first-principles calculations. The thermodynamical stability of the ω structure is compared with those of the body-centered-cubic, face-centered-cubic, and hexagonal-close-packed structures. Similar to the case of those popular crystal structures, the occupation number for d orbitals is found to roughly determine relative energy and volume of the nonmagnetic ω structure. For the group 4 elements (Ti, Zr, and Hf), the ω structure is almost the lowest in energy among the investigated crystal structures and is also dynamically stable. The ω structure of the group 7 elements (Mn, Tc, and Re) is also dynamically stable. The ω Fe is found to exhibit a magnetic state with antiparallel magnetic moments. This magnetic state is the most favorable among the investigated magnetic states. The ω Fe in this magnetic state is also dynamically stable. Energies of binary alloys composed of the elements in the group 4 and those in the groups 5 and 6 are estimated by linear interpolation, and most of the alloys show concentration ranges where the ω structure is the lowest in energy among the investigated crystal structures.

  6. 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. PMID:26568395

  7. Layered nano-gratings by electron beam writing to form 3-level diffractive optical elements for 3D phase-offset holographic lithography

    NASA Astrophysics Data System (ADS)

    Yuan, Liang (Leon); Herman, Peter R.

    2015-11-01

    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 1st 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.

  8. 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.

  9. 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)

  10. 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

  11. Optoplasmonics: hybridization in 3D

    NASA Astrophysics Data System (ADS)

    Rosa, L.; Gervinskas, G.; Žukauskas, A.; Malinauskas, M.; Brasselet, E.; Juodkazis, S.

    2013-12-01

    Femtosecond laser fabrication has been used to make hybrid refractive and di ractive micro-optical elements in photo-polymer SZ2080. For applications in micro- uidics, axicon lenses were fabricated (both single and arrays), for generation of light intensity patterns extending through the entire depth of a typically tens-of-micrometers deep channel. Further hybridisation of an axicon with a plasmonic slot is fabricated and demonstrated nu- merically. Spiralling chiral grooves were inscribed into a 100-nm-thick gold coating sputtered over polymerized micro-axicon lenses, using a focused ion beam. This demonstrates possibility of hybridisation between optical and plasmonic 3D micro-optical elements. Numerical modelling of optical performance by 3D-FDTD method is presented.

  12. 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

  13. A benchmark study of 2D and 3D finite element calculations simulating dynamic pulse buckling tests of cylindrical shells under axial impact

    SciTech Connect

    Hoffman, E.L.; Ammerman, D.J.

    1993-08-01

    A series of tests investigating dynamic pulse buckling of a cylindrical shell under axial impact is compared to several finite element simulations of the event. The purpose of the study is to compare the performance of the various analysis codes and element types with respect to 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.

  14. 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

  15. Explicit 3-D Hydrodynamic FEM Program

    SciTech Connect

    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, including frictional sliding, single surface contact and automatic contact generation.

  16. Absolute frequency and isotope shift of the magnesium (3 s2) 1S0→(3 s 3 d ) 1D2 two-photon transition by direct frequency-comb spectroscopy

    NASA Astrophysics Data System (ADS)

    Peters, E.; Reinhardt, S.; Hänsch, Th. W.; Udem, Th.

    2015-12-01

    We use a picosecond frequency-doubled mode-locked titanium sapphire laser to generate a frequency comb at 431 nm in order to probe the (3 s2) 1S0 →(3 s 3 d ) 1D2 transition in atomic magnesium. Using a second, self-referenced femtosecond frequency comb, the absolute transition frequency and the 24Mg and 26Mg isotope shift is determined relative to a global-positioning-system-referenced hydrogen maser. Our result for the transition frequency of the main isotope 24Mg of 1 391 128 606.14 (12 ) MHz agrees with previous measurements and reduces its uncertainty by four orders of magnitude. For the isotope shift we find δ ν26 ,24=3915.13 (39 ) MHz. Accurate values for transition frequencies in Mg are relevant in astrophysics and to test atomic structure calculations.

  17. TRACE 3-D documentation

    SciTech Connect

    Crandall, K.R.

    1987-08-01

    TRACE 3-D is an interactive beam-dynamics program that calculates the envelopes of a bunched beam, including linear space-charge forces, through a user-defined transport system. TRACE 3-D provides an immediate graphics display of the envelopes and the phase-space ellipses and allows nine types of beam-matching options. This report describes the beam-dynamics calculations and gives detailed instruction for using the code. Several examples are described in detail.

  18. 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.

  19. Integrated wide-angle seismic and 3d gravity and magnetic modelling of the transition zone between the pyrenees and the cantabrian mountains (n iberia)

    NASA Astrophysics Data System (ADS)

    Pedreira, D.; Pulgar, J. A.; Gallart, J.; Diaz, J.

    2003-04-01

    The Pyrenees is a doubly-vergent orogen formed by the N-S collision between the Iberian and European plates in Late-Cretaceous/Tertiary times. To the west, its south-vergent branch can be followed up to the Cantabrian Mountains, while the north-vergent one is prolonged along the north Spanish continental margin. The Basque-Cantabrian Basin, located between the Pyrenees and the Cantabrian Mountains, experienced intense extensional deformation and sedimentation during the Mesozoic opening of the Bay of Biscay. The crustal structure of this area and the adjacent portions of the Pyrenees and the Cantabrian Mountains has been investigated by a set of refraction/wide-angle reflection seismic profiles. They revealed the presence of a continuous crustal root, formed by the northward underthrusting of the Iberian crust in response to the indentation of the thinner European-Cantabrian Margin crust. This indentation seems to be conditioned or affected by lateral structures oblique or perpendicular to the strike of the chain. This crustal configuration is now tested by the construction of a 3D gravity model over the same area. The structure is defined along a series of N-S vertical planes and the 3D geometry is obtained by triangulation of layer boundaries. The seismic profiles provide useful constraints on both the location of the main crustal boundaries at the crossing points with the vertical planes, and the density of the layers, which are obtained from their mean P-wave velocities. Detailed geological cross sections, borehole information and published densities of rock samples from within the area are used in the determination of the shallow structure. The 3D gravity effect of the model is compared with the observed anomalies (computed with ~6000 stations from public-domain databases and own data within an area of 425 x 270 km) and adjusted by forward modelling. A god fit is achieved, with a correlation coefficient of 0.99 and a standard deviation of less than 6.5 mgal

  20. 3D Printable Graphene Composite.

    PubMed

    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

  1. Widespread 3D seismic survey covers mature field in Gabon

    SciTech Connect

    Riley, D.; Fleming, M. ); Delvaux, J. )

    1993-12-06

    The exploration potential of the Port Gentil region, characterized by some of the earliest petroleum discoveries in Gabon, continues to be of important interest today. Available seismic data are of an older vintage (1974--82), recorded with low common mid-point (CMP) fold. They are critically void of coverage through the transition zone. The geology is highly complex, characterized by salt structures and strong tectonic activity. An intensive joint exploration and reservoir definition campaign is crucial to full evaluation of this area. This article describes the 3D survey conducted during 1992 and early 1993 over a mature oil field in an around Port Gentil and incorporating elements of land, transition zone, and shallow marine data acquisition -- the 3D Mandji program.

  2. 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.

  3. 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.

  4. 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

  5. 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.

  6. 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.

  7. 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.

  8. Bootstrapping 3D fermions

    NASA Astrophysics Data System (ADS)

    Iliesiu, Luca; Kos, Filip; Poland, David; Pufu, Silviu S.; Simmons-Duffin, David; Yacoby, Ran

    2016-03-01

    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 C T . We observe features in our bounds that coincide with scaling dimensions in the GrossNeveu models at large N . We also speculate that other features could coincide with a fermionic CFT containing no relevant scalar operators.

  9. 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. PMID:24471769

  10. Modeling the steady-state ISV (in situ vitrification) process: A 3-D finite element analysis of coupled thermal-electric fields

    SciTech Connect

    Langerman, M.A.

    1990-09-01

    Steady-state modeling considerations for simulating the in situ vitrification (ISV) process are documented based upon the finite element numerical approach. Recommendations regarding boundary condition specifications and mesh discretization are presented. The effects of several parameters on the ISV process response are calculated and the results discussed. The parameters investigated include: (1) electrode depth, (2) ambient temperature, (3) supplied current, (4) electrical conductivity, (5) electrode separation, and (6) soil/waste characterization. 13 refs., 29 figs., 1 tab.

  11. 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.

  12. RAG-3D: a search tool for RNA 3D substructures.

    PubMed

    Zahran, Mai; Sevim Bayrak, Cigdem; Elmetwaly, Shereef; Schlick, Tamar

    2015-10-30

    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

  13. First-principles calculations of the electronic structure and magnetic properties of 3d transition-metal impurities in bcc and amorphous iron

    NASA Astrophysics Data System (ADS)

    Kontsevoi, O. Yu.; Gubanov, V. A.

    1995-06-01

    We present the results of the first-principles calculations of electronic structure, magnetic moments, and effective-exchange-interaction parameters for 3d impurities in ferromagnetic bcc and amorphous iron as obtained by the self-consistent tight-binding linear-muffin-tin-orbital recursion method. Impurities in bcc Fe have been modeled both in the single-site approximation and taking into account up to four shells of the nearest-to-the-impurity neighbors. The results for crystalline iron agree well with the previous more precise Korringa-Kohn-Rostoker Green's function calculations [Phys. Rev. B 40, 8203 (1989)], and confirm the sufficient accuracy of the method developed. The perturbations of electronic states for Fe atoms in different coordinational shells around impurity are considered. Peculiarities of impurity electronic states in amorphous Fe and their influence on magnetic behavior of the system are discussed. The role of impurities in possible stabilization of ferromagnetic ordering in amorphous Fe is investigated in terms of effective-exchange-interaction parameters calculated for the nearest-to-impurity host atoms.

  14. 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.

  15. 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.

  16. Stress distribution on a three-unit implant-supported zirconia framework. A 3D finite element analysis and fatigue test

    PubMed Central

    SANNINO, G.; POZZI, A.; SCHIAVETTI, R.; BARLATTANI, A.

    2012-01-01

    SUMMARY Purpose The purpose of this study was to investigate, by finite element analysis (FEA) and fatigue analysis, the influence of different loading conditions on the stress distribution in a 3-unit implant-supported Y-TZP fixed partial denture (FPD). Material and methods A three-dimensional FEM model was developed. The materials used in this study were assumed to be linearly elastic, homogeneous and isotropic. 100 N and 300 N loads over a 0,5 mm2 areas with different angles (0°, 15° and 35°) and locations were applied on the prosthesis and the distribution of equivalent von Mises stress was investigated. A fatigue analysis was carried out too. Results Maximum stresses were found at the connector region of the framework when the intermediate element is loaded (100