Pseudopotentials applied to stability of structures.
Stability of metals and alloys, discussing reciprocal lattice vectors role to Fermi sphere, calculating electronic structure
Heine, V.↗
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A subvortex technique for the close approach to a discretized vortex sheet
The close-approach problem associated with flow calculation methods based on vortex-lattice theory was examined numerically using two-dimensional discretized vortex sheets. The analysis first yields a near-field radius of approximately the distance apart of the vortices in the lattice; only within this distance from the sheet are the errors arising from the discretization significant. Various modifications to the discrete vortices are then considered with the objective of reducing the errors. This leads to a near-field model in which a vortex splits into an increasing number of subvortices as it is approached. The subvortices, whose strengths vary linearly from the vortex position, are evenly distributed along an interpolated curve passing through the basic vortices. This subvortex technique can be extended to the three-dimensional case and is efficient because the number of vortices is effectively increased, but only where and when needed.
Maskew, B.↗
A quadrilateral vortex method applied to configurations with high circulation
A quadrilateral vortex-lattice method is briefly described for calculating the potential flow aerodynamic characteristics of high-lift configurations. It incorporates an iterative scheme for calculating the deformation of forcefree wakes, including wakes from side edges. The method is applicable to multiple lifting surfaces with part-span flaps deflected, and can include ground effect and wind-tunnel interference. Numerical results, presented for a number of high-lift configurations, demonstrate rapid convergence of the iterative technique. The results are in good agreement with available experimental data.
Maskew, B.↗
Lateral aerodynamics of delta wings with leading edge separation
An unsteady vortex lattice method is presented for the calculation of the aerodynamic forces acting on lifting surfaces undergoing complex three dimensional motion. For the present case the nonsymmetric motion of a slender delta wing was considered and the resulting lateral characteristics were calculated. The flow separation line was specified along the wing leading edge and the emanating vortex sheet shape and rollup was then calculated. Numerical results are presented for the combined high angle of attack and side slip condition and for the wing constant roll and coning motions.
Katz, J.↗
Buckling of imperfect periodic lattice structures
A simplified buckling analysis is presented for a family of periodic lattice structures such as those proposed for large space structures. A transcendental 6 x 6 matrix of eigenvalues is shown to be sufficient for modeling buckling behavior because member stiffnesses are based on an exact solution of the beam-column equation. Exact stiffnesses are derived for a curved member, thus allowing modeling of imperfect lattice structures. Comparisons of predictions of the lattice model with those available from shell and beam theory underscore the inaccuracies introduced by treating the lattice structure as a continuum. Sample calculations are provided for an isogrid cylinder and a three element double-laced truss.
Anderson, M. S.↗
Atomistic Simulations and Experimental Analysis of the Effect of Ti Additions on the Structure of NiAl
The Bozzolo-Ferrante-Smith (BFS) semiempirical method for alloy energetics is applied to the study of ternary additions to NiAl alloys. A detailed description of the method and its application to alloy design is given. Two different approaches are used in the analysis of the effect of Ti additions to NiAl. First, a thorough analytical study is performed, where the energy of formation, lattice parameter and bulk modulus are calculated for hundreds of possible atomic distributions of Ni, Al and Ti. Substitutional site preference schemes and formation of precipitates are thus predicted and analyzed. The second approach used consists of the determination of temperature effects on the final results, as obtained by performing a number of large scale numerical simulations using the Monte Carlo - Metropolis procedure and BFS for the calculation of the energy at every step in the simulation. The results indicate a sharp preference of Ti for Al sites in Ni-rich NiAl alloys and the formation of ternary Heusler precipitates beyond the predicted solubility limit of 5 at. % Ti. Experimental analysis of three NiAl+Ti alloys confirms the theoretical predictions.
Bozzolo, Guillermo↗
BFS Simulation and Experimental Analysis of the Effect of Ti Additions on the Structure of NiAl
The Bozzolo-Ferrante-Smith (BFS) method for alloy energetics is applied to the study of ternary additions to NiAl. A description of the method and its application to alloy design is given. Two different approaches are used in the analysis of the effect of Ti additions to NiAl. First, a thorough analytical study is performed, where the energy of formation, lattice parameter and bulk modulus are calculated for a large number of possible atomic distributions of Ni, Al and Ti. Substitutional site preference schemes and formation of precipitates are thus predicted and analyzed. The second approach used consists of the determination of temperature effects on the final results, as obtained by performing a number of large scale numerical simulations using the Monte Carlo-Metropolis procedure and BFS for the calculation of the energy at every step in the simulation. The results indicate a sharp preference of Ti for Al sites in Ni-rich NiAl alloys and the formation of ternary Heusler precipitates beyond the predicted solubility limit of 5 at. % Ti. Experimental analysis of three Ni-Al-Ti alloys confirms the theoretical predictions.
Bozzolo, Guillermo↗
The Effects of Proton Radiation on the Structure of Diamond Films
Diamond possesses many of the sought after material properties desired in present day applications and is also quite radiation resistant. These characteristics make it an ideal candidate for insertion into MicroElectroMechanical Systems (MEMS) technologies, particularly for space-based applications. Most prior radiation studies investigated single crystal, bulk diamond specimens, not polycrystalline thin films. This investigation examined the microstructural effects of irradiating polycrystalline diamond films with various proton dosages (10(exp 15) - 10(exp 17) H+/sq cm). Scanning Electron Microscopy, micro-Raman Spectroscopy, and micro-X-ray Diffraction techniques were used to examine the effects as a function of depth. Strain values were calculated. Results indicate that the diamond lattice is retained, even at maximum irradiation levels. Polycrystalline silicon was also examined for comparative purposes.
Newton, Robert Lee↗
Functional nanocomposites prepared by self-assembly and polymerization of diacetylene surfactants and silicic acid
Conjugated polymer/silica nanocomposites with hexagonal, cubic, or lamellar mesoscopic order were synthesized by self-assembly using polymerizable amphiphilic diacetylene molecules as both structure-directing agents and monomers. The self-assembly procedure is rapid and incorporates the organic monomers uniformly within a highly ordered, inorganic environment. By tailoring the size of the oligo(ethylene glycol) headgroup of the diacetylene-containing surfactant, we varied the resulting self-assembled mesophases of the composite material. The nanostructured inorganic host altered the diacetylene polymerization behavior, and the resulting nanocomposites show unique thermo-, mechano-, and solvatochromic properties. Polymerization of the incorporated surfactants resulted in polydiacetylene (PDA)/silica nanocomposites that were optically transparent and mechanically robust. Molecular modeling and quantum calculations and (13)C spin-lattice relaxation times (T(1)) of the PDA/silica nanocomposites indicated that the surfactant monomers can be uniformly organized into precise spatial arrangements prior to polymerization. Nanoindentation and gas transport experiments showed that these nanocomposite films have increased hardness and reduced permeability as compared to pure PDA. Our work demonstrates polymerizable surfactant/silica self-assembly to be an efficient, general approach to the formation of nanostructured conjugated polymers. The nanostructured inorganic framework serves to protect, stabilize, and orient the polymer, mediate its performance, and provide sufficient mechanical and chemical stability to enable integration of conjugated polymers into devices and microsystems.
NASA Discipline Life Support Systems↗
Improved Fermion Hamiltonians for Quantum Simulation
The Symanzik improvement program has been quite successful in classical simulations of quantum chromodynamics allowing calculations to be performed at coarser lattice spacings and with reduced computational resource costs. It is expected that improved Hamiltonians will be essential to simulate lattice field theories using quantum computers. In this work I will discuss the formulation of an ASQTAD and HISQ Hamiltonian amenable for quantum simulations. I will also show preliminary results that demonstrate significant tree-level contributions are removed in the spectrum of the 1 flavor Schwinger model.
quantum computing↗
Effects of angle of attack and vertical fin on transonic flutter characteristics of an arrow-wing configuration
Experimental transonic flutter results are presented for a simplified 1/50 size, aspect ratio 1.77, wind tunnel model of an arrow wing design. Flutter results are presented for two configurations; namely, one with and one without a ventral fin mounted at the 0.694 semispan station. Results are presented for both configurations trimmed to zero lift and in a lifting condition at angles of attack up to 4 deg. The results show that the flutter characteristics of both configurations are similar to those usually observed. Increasing angle of attack reduces the flutter dynamic pressure by a small amount (about 13 percent maximum) for both configurations. The addition of the fin to the basic wing increases the flutter dynamic pressure. Calculated results for both configurations in the nonlifting condition obtained by using subsonic doublet lattice unsteady aerodynamic theory correlate reasonably well with the experimental results. Calculated results for the basic wing obtained by using subsonic kernal function unsteady aerodynamic theory did not agree as well with the experimental data.
Doggett, R. V., Jr.↗
Structural properties of bismuth-bearing semiconductor alloys
The structural properties of bismuth-bearing III-V semiconductor alloys are addressed. Because the Bi compounds are not known to form zincblende structures, only the anion-substituted alloys InPBi, InAsBi, and InSbBi are considered candidates as narrow-gap semiconductors. Miscibility calculations indicate that InSbBi will be the most miscible, and InPBi, with the large lattice mismatch of the constituents, will be the most difficult to mix. Calculations of the hardness of the Bi compounds indicate that, once formed, the InPBi alloy will be harder than the other Bi alloys, and substantially harder than the currently favored narrow-gap semiconductor HgCdTe. Thus, although InSbBi may be an easier material to prepare, InPBi promises to be a harder material. Growth of the Bi compounds will require high effective growth temperatures, probably attainable only through the use of nonequilibrium energy-assisted epitaxial growth techniques.
Berding, M. A.↗
Application of Powder Diffraction Methods to the Analysis of the Atomic Structure of Nanocrystals: The Concept of the Apparent Lattice Parameter (ALP)
The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple model of a nanocrystal with spherical shape and centro-symmetric strain at the surface shell we obtain theoretical alp-Q values which match very well the alp-Q plots determined experimentally for Sic, GaN, and diamond nanopowders. The theoretical models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the surface shell. According to our calculations, the part of the diffraction pattern measured at relatively low diffraction vectors Q (below 10/angstrom) provides information on the surface strain, whle determination of the lattice parameters in the grain core requires measurements at large Q-values (above 15 - 20/angstrom).
Palosz, B.↗
A field ion microscope investigation of the effect of rhenium on the lattice solid solubility of oxygen in tungsten.
Rhenium effect on lattice solid solubility of oxygen in tungsten, calculating rhenium-oxygen cluster minimum binding free energy
Machlin, E. S.↗
Raman spectrum of alpha-N sub 2.
Raman spectrum of solid alpha-nitrogen at low temperatures, calculating scattering intensities and Raman active librational lattice vibrations
Brith, M.↗
Dielectric screening model for lattice vibrations of diamond-structure crystals
Two parameter model for lattice vibrations applicable to diamond structured crystals, calculating phonon dispersion curves from dielectric screening theory
Martin, R. M.↗
Method of simultaneous measurement of radiative and lattice thermal conductivity.
A new technique of high-temperature thermal-conductivity measurement is described. A CO2 gas laser is used to generate a low-frequency temperature wave at one face of a small disk-shaped sample, and an infrared detector views the opposite face to detect the phase of the emerging radiation. A mathematical expression is derived which enables phase data at several frequencies to be used for the simultaneous determination of thermal diffusivity and mean extinction coefficient. Lattice and radiative thermal conductivities are then calculated. Test results for sintered aluminum oxide at temperatures from 530 to 1924 K are within the range of error of previously existing data.
Schatz, J. F.↗
Some effects of tip fins on wing flutter characteristics
A wind tunnel investigation has been conducted over the Mach number range from about 0.6 to 1.2 to determine the effects of large tip fins on the flutter characteristics of a swept wing. The basic wing configuration had an aspect ratio of 0.95, leading-edge sweep of 40 deg 0, and trailing-edge sweep of 21 deg. Two of these configurations were modified with tip fins of 60 deg dihedral and had effective aspect ratios of 1.5 and 2.2. In general, the results indicate that the addition of tip fins reduces the flutter speed, with the larger fin having the greater effect. Comparison of the experimental flutter speeds at Mach numbers between 0.60 and 0.90 with calculated values obtained by using doublet-lattice unsteady aerodynamic theory was good. Analytical results where structural and aerodynamic effects of the tip fins were isolated indicated that the reduction in flutter speed produced by the addition of the fins was caused by both effects, with the structural effect being the more pronounced.
Goetz, R. C.↗