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.
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.
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.
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.
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.
TACO3D. 3-D Finite Element Heat Transfer Code
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.
Thermomechanical properties of 3d transition metals
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.
3-D Finite Element Heat Transfer
Energy Science and Technology Software Center (ESTSC)
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
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.
Higher Order Lagrange Finite Elements In M3D
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.
First-principles study of site occupancy of 3d, 4d and 5d transition-metal elements in L10TiAl
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.
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.
Discrete elements for 3D microfluidics
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
Diffractive optical element for creating visual 3D images.
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
3-D Finite Element Code Postprocessor
Energy Science and Technology Software Center (ESTSC)
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.
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.
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.
3D unstructured mesh discontinuous finite element hydro
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.
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.
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.
Beam and Truss Finite Element Verification for DYNA3D
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.
Advances in 3D electromagnetic finite element modeling
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.
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.
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
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.
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.
Shell Element Verification & Regression Problems for DYNA3D
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.
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.
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.
Magnetism In 3d Transition Metals at High Pressures
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.
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.
Correlated electron pseudopotentials for 3d-transition metals
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.
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.
3D Chemical and Elemental Imaging by STXM Spectrotomography
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.
3-D Finite Element Analyses of the Egan Cavern Field
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.
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.
Structure and magnetic exchange in heterometallic 3d-3d transition metal triethanolamine clusters.
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
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.
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.
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.
3D Imaging of Transition Metals in the Zebrafish Embryo by X-ray Fluorescence Microtomography
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
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
Recipe for High Moment Materials with Rare-earth and 3d Transition Metal Composites
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
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.
Recipe for High Moment Materials with Rare-earth and 3d Transition Metal Composites.
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
2D to 3D transition of polymeric carbon nitride nanosheets
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.
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.
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.
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.
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.
An augmented Lagrangian finite element formulation for 3D contact of biphasic tissues.
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
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.
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.
Finite Element Code For 3D-Hydraulic Fracture Propagation Equations (3-layer).
Energy Science and Technology Software Center (ESTSC)
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.
3D finite element analysis of porous Ti-based alloy prostheses.
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
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.
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.
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.
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
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.
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.
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.
Application of 3D X-ray CT data sets to finite element analysis
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.
Element-specific X-ray phase tomography of 3D structures at the nanoscale.
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
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.
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.
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.
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.
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.
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.
The 3D folding of metazoan genomes correlates with the association of similar repetitive elements
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
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.
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.
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.
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.
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.
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.
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.
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
Deconfinement Phase Transition in a 3D Nonlocal U(1) Lattice Gauge Theory
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.
Transitions of the 3D medial axis under a one-parameter family of deformations.
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
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.
Justification for a 2D versus 3D fingertip finite element model during static contact simulations.
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
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.
Finite volume and finite element methods applied to 3D laminar and turbulent channel flows
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.
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.
OPTIMIZATION OF 3-D IMAGE-GUIDED NEAR INFRARED SPECTROSCOPY USING BOUNDARY ELEMENT METHOD
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
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).
Anomalous surface segregation behaviour of some 3d elements in ferromagnetic iron.
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
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.
3D elemental sensitive imaging using transmission X-ray microscopy.
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
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.
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.
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.
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
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.
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.
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).
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.
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.
A 3D Frictional Segment-to-Segment Contact Method for Large Deformations and Quadratic Elements
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.
Description of a parallel, 3D, finite element, hydrodynamics-diffusion code
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.
Fully 3D-Printed Preconcentrator for Selective Extraction of Trace Elements in Seawater.
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
3D Multi-spectral Image-guided Near-infrared Spectroscopy using Boundary Element Method
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
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.
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.
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.
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.
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
Study of Photoionization Processes of 3d Transition Metal Compound CoCl2 Using Synchrotron Radiation
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.
A 3D finite element ALE method using an approximate Riemann solution
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
Parallel 3D Finite Element Numerical Modelling of DC Electron Guns
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.
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.
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.
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.
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
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.
Improved MAGIC gel for higher sensitivity and elemental tissue equivalent 3D dosimetry
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.
Improved MAGIC gel for higher sensitivity and elemental tissue equivalent 3D dosimetry
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
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.
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.
3d Transition Metal Adsorption Induced the valley-polarized Anomalous Hall Effect in Germanene
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
Magnetic ordering in digital alloys of group-IV semiconductors with 3d-transition metals
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.
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.
Dirac cones in artificial structures of 3d transitional-metals doped Mg-Al spinels
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.
3d Transition Metal Adsorption Induced the valley-polarized Anomalous Hall Effect in Germanene.
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
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.
A novel method for vaginal cylinder treatment planning: a seamless transition to 3D brachytherapy
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
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.
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.
A Multi-Compartment 3-D Finite Element Model of Rectocele and Its Interaction with Cystocele
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
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.
Development of a 3D finite element model of lens microcirculation
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
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.
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
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.
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.
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
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.
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.
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.
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.
Finite element modeling of a 3D coupled foot-boot model.
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
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.
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.
The numerical integration and 3-D finite element formulation of a viscoelastic model of glass
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.
A 3D, finite element model for baroclinic circulation on the Vancouver Island continental shelf
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
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
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).
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.
Accurate nonrelativistic ground-state energies of 3d transition metal atoms
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}|.
High-coverage stable structures of 3d transition metal intercalated bilayer graphene.
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
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.
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.
Kh a 1,2 hyperesatellites of 3d transition metals and their photoexcitation energy dependence.
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.
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.
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
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
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.
SIMULATIONS OF 2D AND 3D THERMOCAPILLARY FLOWS BY A LEAST-SQUARES FINITE ELEMENT METHOD. (R825200)
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...
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.
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.
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.
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.
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.
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.
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.
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.
3D element imaging using NSECT for the detection of renal cancer: a simulation study in MCNP.
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
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.
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.
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
Distinct element method analyses of fuel spheres in the PBMR core using PFC{sup 3D}
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)
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.
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.
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
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
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.
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.
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.
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.
Energy Dispersive X-ray Tomography for 3D Elemental Mapping of Individual Nanoparticles.
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
3D microband boundary alignments and transitions in a cold rolled commercial purity aluminum alloy
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.
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.
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.
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.
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.
High sensitivity and high resolution element 3D analysis by a combined SIMS-SPM instrument.
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
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.
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.
Confocal (micro)-XRF for 3D anlaysis of elements distribution in hot environmental particles
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
3-d finite element model development for biomechanics: a software demonstration
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.
Simulation of 3D tumor cell growth using nonlinear finite element method.
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
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.
High sensitivity and high resolution element 3D analysis by a combined SIMS–SPM instrument
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
Orthodontic intrusion of maxillary incisors: a 3D finite element method study
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
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.
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
The Dark Side of EDX Tomography: Modeling Detector Shadowing to Aid 3D Elemental Signal Analysis.
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
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.
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.
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
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.
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.
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.
The Combined Finite-Discrete Element Method applied to the Study of Rock Fracturing Behavior in 3D
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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
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.
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.
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.
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.
Simulation of dielectrophoretic assembly of carbon nanotubes using 3D finite element analysis.
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
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.
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
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.
Can symmetry transitions of complex fields enable 3-d control of fluid vorticity?
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.
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.
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
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.
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.
An ultra-high element density pMUT array with low crosstalk for 3-D medical imaging.
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
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.%.
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.
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
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.
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.
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.
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.
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
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.
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.
Bone stress and strain modification in diastema closure: 3D analysis using finite element method.
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