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At least 1,801 records · Page 100

Efficacy of the Cell Perturbation Method in Large-Eddy Simulations of Boundary Layer Flow over Complex Terrain

A challenge to simulating turbulent flow in multiscale atmospheric applications is the efficient generation of resolved turbulence motions over an area of interest. One approach is to apply small perturbations to flow variables near the inflow planes of turbulence-resolving simulation domains nested within larger mesoscale domains. While this approach has been examined in numerous idealized and simple terrain cases, its efficacy in complex terrain environments has not yet been fully explored. Here, we examine the benefits of the stochastic cell perturbation method (CPM) over real complex terrain using data from the 2017 Perdigão field campaign, conducted in an approximately 2-km wide valley situated between two nearly parallel ridges. Following a typical configuration for multiscale simulation using nested domains within the Weather Research and Forecasting (WRF) model to downscale from the mesoscale to a large-eddy simulation (LES), we apply the CPM on a domain with horizontal grid spacing of 150 m. At this resolution, spurious coherent structures are often observed under unstable atmospheric conditions with moderate mean wind speeds. Results from such an intermediate resolution grid are often nested down for finer, more detailed LES, where these spurious structures adversely affect the development of turbulence on the subsequent finer grid nest. We therefore examine the impacts of the CPM on the representation of turbulence within the nested LES domain under moderate mean flow conditions in three different stability regimes: weakly convective, strongly convective, and weakly stable. In addition, two different resolutions of the underlying terrain are used to explore the role of the complex topography itself in generating turbulent structures. We demonstrate that the CPM improves the representation of turbulence within the LES domain, relative to the use of high-resolution complex terrain alone. During the convective conditions, the CPM improves the rate at which smaller-scales of turbulence form, while also accelerating the attenuation of the spurious numerically generated roll structures near the inflow boundary. During stable conditions, the coarse mesh spacing of the intermediate LES domain used herein was insufficient to maintain resolved turbulence using CPM as the flow develops downstream, highlighting the need for yet higher resolution under even weakly stable conditions, and the importance of accurate representation of flow on intermediate LES grids.

17 WIND ENERGY↗

Remote sensing of directional wave spectra using the surface contour radar

A unique radio-oceanographic remote sensing instrument was developed. The 36 GHz airborne Surface Contour Radar (SCR) remotely produces a real-time topographical map of the sea surface beneath the aircraft. It can routinely produce ocean directional wave spectra with off-line data processing. The transmitter is a coherent dual-frequency device that uses pulse compression to compensate for the limited available power at Ka band. The radar has selectable pulse widths of 1, 2, 4, and 10 nanoseconds. The transmitting antenna is a 58 lambda horn fed dielectric lens whose axis is parallel to the longitudinal axis of the aircraft. It illuminates an elliptical mirror which is oriented 45 deg to the lens' longitudinal axis to deflect the beam towards the region beneath the aircraft. The mirror is oscillated in a sinusoidal fashion through mechanical linkages driven to a variable speed motor to scan the transmitter beam (1.2 deg X 1.2 deg) with + or - 16 deg of the perpendicular to the aircraft wings in the plane perpendicular to the aircraft flight direction.

Walsh, E. J.↗

CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. TDK has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 716142). VRR has been supported by the Swiss National Science Foundation in the form of Ambizione grant No. PZ00P2 174227 and RZK by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). GKS and CJM are supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), grants eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17 and the EPSRC (EP/P022235/1) grant “Surface and Interface Toolkit for the Materials Chemistry Community". Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer “Noctua" at PC2 is kindly acknowledged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Evaluation of silicon ribbon material for solar cell fabrication

Optical microscopy, electron microscopy, and X-ray diffraction were utilized to characterize silicon ribbon structure. Complex twin formation was observed in nearly all ribbons examined. Twins formed in the 110-plane 112-line ribbon orientation appear stable, and this orientation may be preferable when the ribbon is utilized for solar cells. In addition to twinning, grain boundaries and other structural defects were observed in the ribbon material. Hall effect, resistivity, spreading resistance, surface photovoltage, and solar cell electrical/optical measurements were performed on ribbon samples and correlated with structural and ribbon growth characteristics. Only those ribbon samples with either single-crystal structure or with 'parallel' twin formations were capable of solar-cell performance approaching that of Czochralski material.

Leipold, M.↗

Spectral element simulations of laminar and turbulent flows in complex geometries

Spectral element methods are high-order weighted residual techniques based on spectral expansions of variables and geometry for the Navier-Stokes (NS) and transport equations. Here, practical aspects of these methods and their efficient implementation are examined, and several examples of flows in truly complex geometries are presented. The spectral element discretization for NS equations is introduced, and the convergence of the method is addressed. An efficient data management scheme is discussed in the context of parallel processing computations. The method is validated by comparing the spectral element solutions with the exact eigensolutions for the Orr-Sommerfeld equations in two and three dimensions. Computer-aided flow visualizations are presented for an impulsive flow past a sharp edge wedge. Three-dimensional states of channel flow disrupted by an array of cylindrical eddy promoters are studied, and the results of a direct simulation of the turbulent flow in a plane channel are presented.

Karniadakis, George EM↗

Tank Tests of Model 36 Flying Boat Hull

N.A.C.A. Model 36, a hull form with parallel middle body for half the length of the forebody and designed particularly for use with stub wings, was tested according to the general fixed-trim method over the range of practical loads, trims, and speeds. It was also tested free to trim with the center of gravity at two different positions. The results are given in the form of nondimensional coefficients. The resistance at the hump was exceptionally low but, at high planing speeds, afterbody interference made the performance only mediocre.

Allison, John↗

A new titanium-bearing calcium aluminosilicate phase. 2: Crystallography and crystal chemistry of grains formed in slowly cooled melts with bulk compositions of calcium-aluminium-rich inclusions

The crystallography and crystal chemistry of a new calcium- titanium-aluminosilicate mineral (UNK) observed in synthetic analogs to calcium-aluminum-rich inclusions (CAIs) from carbonaceous chondrites was studied by electron diffraction techniques. The unit cell is primitive hexagonal or trigonal, with a = 0.790 +/- 0.02 nm and c = 0.492 +/- 0.002 nm, similar to the lattice parameters of melilite and consistent with cell dimensions for crystals in a mixer furnace slag described by Barber and Agrell (1994). The phase frequently displays an epitactic relationship in which melilite acts as the host, with (0001)(sub UNK) parallel (001)(sub mel) and zone axis group 1 0 -1 0(sub UNK) parallel zone axis group 1 0 0(sub mel). If one of the two space groups determined by Barber and Agrell (1994) for their sample of UNK is applicable (P3m1 or P31m), then the structure is probably characterized by puckered sheets of octahedra and tetrahedra perpendicular to the c-axis with successive sheets coordinated by planar arrays of Ca. In this likely structure, each unit cell contains three Ca sites located in mirror planes, one octahedrally coordinated cation located along a three-fold axis and five tetrahedrally coordinated cations, three in mirrors and two along triads. The octahedron contains Ti but, because there are 1.3-1.9 cations of Ti/formula unit, some of the Ti must also be in tetrahedral coordination, an unusual but not unprecedented situation for a silicate. Tetrahedral sites in mirror planes would contain mostly Si, with lesser amounts of Al while those along the triads correspondingly contain mostly Al with subordinate Ti. The structural formula, therefore, can be expressed as Ca(sub 3)(sup VIII)(Ti,Al)(sup VI)(Al,Ti,Si)(sub 2)(sup IV)(Si,Al)(sub 3)(sup IV)O14 with Si + Ti = 4. Compositions of meteoritic and synthetic Ti-bearing samples of the phase can be described in terms of a binary solid solution between the end-members Ca3TiAl2Si3O14 and Ca3Ti(AlTi)(AlSi2)O14. A Ti-free analog with a formula of Ca3Al2Si4O14 synthesized by Paque et al. (1994) is thought to be related structurally but with the octahedral site being occupied by Al, that is, Ca(sub 3)(sup VIII)Al(sup VI)(Al,Si)(sub 2)(sup IV)(Si)(sub 3)(sup IV)O14.

Barber, David J.↗

Surface Displacement of the May 17, 1993 Eureka Valley, California, Earthquake

Satellite synthetic aperture radar (SAR) interferometry shows that the magnitude 6.1 Eureka Valley earthquake of 17 May 1993 produced an elongated subsidence basin oriented north-northwest, parallel to the trend defined by the aftershock distribution, whereas the source mechanism of the earthquake implies a north-northeast-striking normal fault. The ±3-millimeter accuracy of the radar-observed displacement map over short spatial scales allowed identification of the main surface rupture associated with the event. These observations suggest that the rupture began at depth and propagated diagonally upward and southward on a west-dipping, north-northeast fault plane, reactivating the largest escarpment in the Saline Range.

Gilles Peltzer↗

Magnetic field-induced ferroelectricity in S = 1/2 kagome staircase compound PbCu 3 TeO 7

Ni 3 V 2 O 8 is an archetypical multiferroic material with a kagome staircase structure of S = 1 (Ni 2+ ) spins whose complex interplay between spin ordering and ferroelectricity has been studied for more than a decade. Here in this paper, we report a new kagome staircase compound PbCu 3 TeO 7 with Cu 2+ (S = 1/2) spins that exhibits two Néel temperatures at T N1 = 36 K and T N2 = 24 K, and a magnetic field (H)-induced electric polarization (P) below T N2 . Pyroelectric and magnetoelectric current measurements in magnetic fields up to 60 T reveal that for H||c of ~ 8.3 T, a spin-flop transition induces a transverse P||a with a magnitude of 15 µC/m 2 below T N2 . Furthermore, for a parallel configuration with P//H//a, two spin-flop transitions occur, the first at ~ 16 T with P//a of 14 µC/m 2 , and the second at ~ 38 T, where P disappears. Monte Carlo simulations based on 12 major exchange interactions uncover that a sinusoidal amplitude modulation of the spins occurs along the b-axis below T N1 and an incommensurate, proper screw-type spin order occurs in the ac-plane below T N2 . The simulation results show that P//a under H//c stems from a spin-flop transition facilitating an ab-plane-type spiral order, while the two successive spin-flop transitions for H//a result in spiral spin orders in the ab- and bc-planes. Based on the experimental and theoretical results, we establish field-induced magnetic and electric phase diagrams for the two H directions, demonstrating that the distorted kagome staircase structure with competing intra–interlayer interactions and lifted frustration creates a plethora of different noncollinear spin textures of S = 1/2 spins that in turn induce electric polarization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Transverse force induced by a magnetized wake

The force on a test charge moving through a strongly magnetized plasma is calculated using linear response theory. Strong magnetization is found to generate a component of the force perpendicular to the velocity of the particle in the plane formed by the velocity and magnetic field vectors. Here, this transverse force is generated by an asymmetry with respect to the velocity vector in the induced electrostatic wake potential that is associated with the action of the Lorentz force on the background plasma. The direction depends on the speed of the test charge. If it is faster than a critical speed characteristic of the sound speed, it acts to reduce the component of velocity parallel to the magnetic field and to increase the gyroradius. In contrast, if the speed is below this critical speed, it acts to increase the velocity parallel to the magnetic field and to decrease the gyroradius. Because the transverse force is perpendicular to the velocity, it does not directly influence the total energy of the test charge. Nevertheless, it significantly alters the trajectory on a timescale associated with the Coulomb collision time.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Magnetic and superconducting anisotropy in Ni-doped RbEuFe 4 As 4 single crystals

We investigate the effect of Ni doping on the Fe site in single crystals of the magnetic superconductor RbEuFe 4 As 4 for doping concentrations of up to 4%. A clear suppression in the superconducting transition temperature is observed in specific-heat, resistivity, and magnetization measurements. Upon Ni doping, the resistivity curves shift up in a parallel fashion, indicating a strong increase of the residual resistivity due to scattering by charged dopant atoms while the shape of the curve and thus the electronic structure appear largely unchanged. The observed step Delta C/T c at the superconducting transition decreases strongly for increasing Ni doping in agreement with expectations based on a model of multiband superconductivity and strong interband pairing. The upper critical field slopes are reduced upon Ni doping for in-plane as well as out-of-plane fields, leading to a small reduction in the superconducting anisotropy. The specific-heat measurements of the magnetic transition reveal the same Berezinskii-Kosterlitz-Thouless behavior close to the transition temperature T m for all doping levels. The transition temperature is essentially unchanged upon doping. The in-plane to out-of-plane anisotropy of Eu magnetism observed at small magnetic fields is unaltered as compared to the undoped compound. In conclusion, all of these observations indicate a decoupling of the Eu magnetism from superconductivity and essentially no influence of Ni doping on the Eu magnetism in this compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

U 2 Ni 2 Sn and the origin of magnetic anisotropy in uranium compounds

Here, U 2 Ni 2 Sn is a member of a large family of intermetallic compounds with the tetragonal Mo 2 FeB 2 crystal structure. It orders antiferromagnetically at 25 K with propagation vector $q = (0, 0, \frac{1}{2})$. Magnetization, magnetoacoustic, and neutron-diffraction experiments on a single crystal provide evidence that the uranium moments align parallel to the $c$ axis with the anisotropy energy of ≈170 K, indicating that U 2 Ni 2 Sn can be classified as an Ising system. The results are at variance with previous studies on polycrystals, which indicated different magnetic structure, and which were incompatible with the $5f - 5f$ two-ion anisotropy model dominant in most U band systems. High-field magnetization studies exhibit a weak linear response for fields along the basal plane up to the highest field applied (60 T), while the $c$-axis magnetization curve exhibits three metamagnetic transitions at approximately 30, 39, and 50 T. The U magnetic moments of $0.87 μ_B$, the low magnetic entropy, and the enhanced Sommerfeld coefficient $γ$ = 187 mJ/mol f.u.K 2 suggest that U 2 Ni 2 Sn can be classified as an itinerant antiferromagnet with strong electron-electron correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The transference of heat from a hot plate to an air stream

The object of the present study was to define experimentally the field of temperature and velocity in a heated flat plate when exposed to an air stream whose direction is parallel to it, then calculate therefrom the heat transference and the friction past the flat plate, and lastly, compare the test data with the mathematical theory. To ensure comparable results, we were to actually obtain or else approximate: a) two-dimensional flow; b) constant plate temperature in the direction of the stream. To approximate the flow in two dimensions, we chose a relatively wide plate and measured the velocity and temperature in the median plane.

Elias, Franz↗

Experimental and numerical analysis of pre-compressed masonry walls in two-way-bending with second order effects

The buckling behavior of slender unreinforced masonry (URM) walls subjected to axial compression and out-of-plane lateral loads is investigated through a combined experimental and numerical homogenizedapproach. After a preliminary analysis performed on a unit cell meshed by means of elastic FEs and non-linear interfaces, macroscopic moment-curvature diagrams so obtained are implemented at a structural level, discretizing masonry by means of rigid triangular elements and non-linear interfaces. The non-linear incremental response of the structure is accounted for a specific quadratic programming routine. In parallel, a wide experimental campaign is conducted on walls in two way bending, with the double aim of both validating the numerical model and investigating the behavior of walls that may not be reduced to simple cantilevers or simply supported beams. Panels investigated are dry-joint in scale square walls simply supported at the base and on a vertical edge, exhibiting the classical Rondelet’s mechanism. The results obtained are compared with those provided by the numerical model.

42 ENGINEERING↗

Advanced capabilities for materials modelling with Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Potts-model critical manifolds revisited

We compute the critical polynomials for the q-state Potts model on all Archimedean lattices, using a parallel implementation of the algorithm of Ref. [1] that gives us access to larger sizes than previously possible. The exact polynomials are computed for bases of size 6 6 unit cells, and the root in the temperature variable v = e K -1 is determined numerically at q = 1 for bases of size 8 8. This leads to improved results for bond percolation thresholds, and for the Potts-model critical manifolds in the real (q; v) plane. In the two most favourable cases, we find now the kagome-lattice threshold to eleven digits and that of the (3; 12 2 ) lattice to thirteen. Our critical manifolds reveal many interesting features in the antiferromagnetic region of the Potts model, and determine accurately the extent of the Berker-Kadano phase for the lattices studied.

97 MATHEMATICS AND COMPUTING↗

Multi-Objective Optimization of a Wrought Magnesium Alloy for High Strength and Ductility

An optimization technique is coupled with crystal plasticity based finite element (CPFE) computations to aid the microstructural design of a wrought magnesium alloy for improved strength and ductility. The initial microstructure consists of a collection of sub-micron sized grains containing deformation twins. The variables used in the simulations are crystallographic texture, and twin spacing within the grains. It is assumed that plastic deformation occurs mainly by dislocation slip on two sets of slip systems classified as hard and soft modes. The hard modes are those slip systems that are inclined to the twin planes and the soft mode consists of dislocation glide along the twin plane. The CPFE code calculates the stress-strain response of the microstructure as a function of the microstructural parameters and the length-scale of the features. A failure criterion based on a critical shear strain and a critical hydrostatic stress is used to define ductility. The optimization is based on the sequential generation of an initial population defined by the texture and twin spacing variables. The CPFE code and the optimizer are coupled in parallel so that new generations are created and analyzed dynamically. In each successive generation, microstructures that satisfy at least 90% of the mean strength and mean ductility in the current generation are retained. Multiple generation runs based on the above procedure are carried out in order to obtain maximum strength-ductility combinations. Finally, the implications of the computations for the design of a wrought magnesium alloy are discussed. Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.

36 MATERIALS SCIENCE↗

Multi-Objective Optimization of a Wrought Magnesium Alloy for High Strength and Ductility

An optimization technique is coupled with crystal plasticity based finite element (CPFE) computations to aid the microstructural design of a wrought magnesium alloy for improved strength and ductility. The initial microstructure consists of a collection of sub-micron sized grains containing deformation twins. The variables used in the simulations are crystallographic texture, and twin spacing within the grains. It is assumed that plastic deformation occurs mainly by dislocation slip on two sets of slip systems classified as hard and soft modes. The hard modes are those slip systems that are inclined to the twin planes and the soft mode consists of dislocation glide along the twin plane. The CPFE code calculates the stress-strain response of the microstructure as a function of the microstructural parameters and the length-scale of the features. A failure criterion based on a critical shear strain and a critical hydrostatic stress is used to define ductility. The optimization is based on the sequential generation of an initial population defined by the texture and twin spacing variables. The CPFE code and the optimizer are coupled in parallel so that new generations are created and analyzed dynamically. In each successive generation, microstructures that satisfy at least 90% of the mean strength and mean ductility in the current generation are retained. Multiple generation runs based on the above procedure are carried out in order to obtain maximum strength-ductility combinations. The implications of the computations for the design of a wrought magnesium alloy are discussed. Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U. S. Department of Energy.

Radhakrishnan, Balasubramaniam↗

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