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TaV crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two TaV sheets oriented in the (0, 1, 0) direction. Ta is bonded in a 8-coordinate geometry to four equivalent V atoms. All Ta–V bond lengths are 2.70 Å. V is bonded in a 8-coordinate geometry to four equivalent Ta atoms.
TaV(Cu3Se4)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Se2- atoms to form TaSe4 tetrahedra that share edges with six CuSe4 tetrahedra. All Ta–Se bond lengths are 2.46 Å. V5+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share edges with six CuSe4 tetrahedra. All V–Se bond lengths are 2.37 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with eight CuSe4 tetrahedra, an edgeedge with one TaSe4 tetrahedra, and an edgeedge with one VSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one V5+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeVCu3 tetrahedra. In the second Se2- site, Se2- is bonded to one Ta5+ and three Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with six SeVCu3 tetrahedra and edges with three equivalent SeTaCu3 tetrahedra.
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-vanadium (Tanu-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the element V. For Ta, p semi-core states as valence were chosen. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on NERSC-Perlmutter and OLCF-Summit using the VASP 6.3.2. The VASP calculations for every atomic structure have been performed in 2 main steps: 1. Starting from an ideal body-centered-cubic (BCC) structure, geometry optimization with low precision has been executed to perform a preliminary optimization of the atomic structure. The output for this calculations is available in the files 0.CONTCAR, 0.OUTCAR, rlx1.out. 2. Using the atomic structure resulting from the preliminary geometry optimization, a second geometry optimization has been performed using normal precision. The output for this calculations is available in the files CONTCAR, OUTCAR, rlx2.out, vaspout.h5, and vasprun.xml. Cases 1-10 have been run without generating the file 'vaspout.h5'. Every chemical composition sampled across the composition range in the dataset has its own directory. The convention used to name the directories for binary alloys is AXBY, where A and B refer to the constituents, whereas X and Y are positive integers that represent the number of atoms for each constituent and their values still sum up to 128. Each atomic structure associated with a specific chemical composition has its own sub-directory within the directory of the corresponding chemical composition. The sub-directories for each atomic structure for each chemical composition are named 'case-*', where * is a positive integer that spans all the values from 1 through 100, extremes included. The files contained in each sub-directory 'case-*' for each atomic structure are as follows: FILES contained in each subdirectory with name case-N where N ranges between 11 and 100, extremes included: 1. INCAR: input file that contains various parameters and settings for controlling the behavior of the electronic structure calculations 2. KPOINTS: input file that specifies the Bloch vectors (k points) used to sample the Brillouin zone 3. 0.POSCAR: input file that defines the atomic structure of a system 4. 0.CONTCAR: output file that provides the atomic positions and cell parameters after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 5. 0.OUTCAR: output file that contains detailed information about the progress of a calculation after the first geometry optimization has been run with the precision variable set to PREC=Low in the INCAR file 6. rlx1.out: file with diagnostic information about the execution of the first geometry optimization with precision variable set to PREC=Low in the INCAR file 7. POSCAR: input file that defines the atomic structure of a system after the first geometry optimization has been run at low precision. This represents the input for the second geometry optimization run with the precision variable set to PREC=Normal in the INCAR file 8. CONTCAR: output file that provides the atomic positions and cell parameters after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 9. OUTCAR: output file that contains detailed information about the progress of a calculation after the second geometry optimization has been run with the precision variable set to PREC=Normal in the INCAR file 10. rlx2.out: file with diagnostic information about the execution of the second geometry optimization with precision variable set to PREC=Normal in the INCAR file 11. vaspout.h5: hierarchical HDF5 file containing the inputs and outputs of a VASP calculation. To analyze the data in this file we recommend using py4vasp. This file is only produced if the VASP version used is compiled with HDF5 support 12. vasprun.xml: contains similar information to OUTCAR, but in an xml format. Subdirectories with name case-N, where N ranges between 1 and 10 (extremes included) contain all the files listed above except 'vaspout.h5'. Subdirectories with name case-N, where N ranges between 41 and 60 (extremes included), contain a duplicate copy of the files listed above except for KPOINTS. The names of the duplicate files end with -bis, and correspond to a second VASP calculation that has converged to a different optimized geometry. This research is sponsored by the Artificial Intelligence Initiative as part of the Laboratory Directed Research and Development (LDRD) Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. This work used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725, under Directorate Discretionary awards MAT025 (Materials Science) and LRN026 (Machine Learning), and INCITE award MAT201. This work also used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, under award ERCAP0025216. REFERENCES (1) Kresse, G. and Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. review B 47, 558 (1993). (2) Kresse, G. and Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B 49, 14251 (1994) (3) Kresse, G. and Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. materials science 6, 15-50 (1996) (4) Kresse, G. and Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. review B 54, 11169 (1996) (5) Kresse, G. and Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. review b 59, 1758 (1999)
The aerodynamic characteristics of some lifting reentry concepts are examined with a view to the applicability of such concepts to the design of possible transatmospheric vehicles (TAV). A considerable amount of research has been done in past years with vehicle concepts suitable for manned atmospheric-entry, atmospheric flight, and landing. Some of the features of these concepts that permit flight in or out of the atmosphere with maneuver capability should be useful in the mission requirements of TAV's. The concepts illustrated include some hypersonic-body shapes with and without variable geometry surfaces, and a blunt lifting-body configuration. The merits of these concepts relative to the aerodynamic behavior of a TAV are discussed.
The aerodynamic characteristics of some lifting reentry concepts are examined with a view to the applicability of such concepts to the design of possible transatmospheric vehicles (TAV). A considerable amount of research has been done in past years with vehicle concepts suitable for manned atmospheric-entry, atmospheric flight, and landing. Some of the features of these concepts that permit flight in or out of the atmosphere with maneuver capability should be useful in the mission requirements of TAV's. The concepts illustrated include some hypersonic-body shapes with and without variable geometry surfaces, and a blunt lifting-body configuration. The merits of these concepts relative to the aerodynamic behavior of a TAV are discussed.
A transatmospheric vehicle (TAV) using airbreathing propulsion requires a long acceleration period within the denser part of the atmosphere to reach orbital speed. The long flight time, coupled with the need for a low-drag configuration, results in severe heating of parts of the vehicle. The ascent peak stagnation point and wing leading edge equilibrium wall temperatures are about 3500 K and 2500 K, respectively, likely requiring some form of mass addition cooling. The corresponding temperatures during entry are 1000 K lower. The vehicle windward centerline temperatures are more moderate, with values peaking around 1300 K during both ascent and entry. Therefore, radiative cooling should be effective over large areas of the vehicle. The windward centerline heat loads during entry are comparable to those for low acceleration ascent trajectories. However, ascent heat loads for the stagnation point and the wing leading edge are about three times higher than those during entry. For comparison, the entry heat load for the TAV's stagnation point is about three times higher than the value for Shuttle. Therefore the ascent heat load at the TAV's stagnation point exceeds the Shuttle's entry value by an order of magnitude.
The preliminary plan for the Space Telescope Observatory Management System Test and Verification (TAV) is provided. Methodology, test scenarios, test plans and procedure formats, schedules, and the TAV organization are included. Supporting information is provided.
This paper describes the effect of surface catalysis on the heat transfer rate to the heat shield of a typical Transatmospheric Vehicle (TAV) during ascent and atmospheric entry. Surface kinetics and optical properties obtained from arc-jet tests on candidate thermal protection systems (coated metals) were used in a reacting boundary layer code to estimate the heating distribution along the surface of a TAV. Thermochemical stability of the coatings is described in terms of reduction in emittance and loss of opacifiers from the coatings during the arc-jet tests.
A performance analysis is given of a conceptual transatmospheric vehicle (TAV). The TAV is powered by a an oblique detonation wave engine (ODWE). The ODWE is an airbreathing hypersonic propulsion system which utilizes shock and detonation waves to enhance fuel-air mixing and combustion in supersonic flow. In this wave combustor concept, an oblique shock wave in the combustor can act as a flameholder by increasing the pressure and temperature of the air-fuel mixture, thereby decreasing the ignition delay. If the oblique shock is sufficiently strong, then the combustion front and the shock wave can couple into a detonation wave. In this case, combustion occurs almost instantaneously in a thin zone behind the wave front. The result is a shorter lighter engine compared to the scramjet. The ODWE-powered hypersonic vehicle performance is compared to that of a scramjet-powered vehicle. Among the results outlined, it is found that the ODWE trades a better engine performance above Mach 15 for a lower performance below Mach 15. The overall higher performance of the ODWE results in a 51,000-lb weight savings and a higher payload weight fraction of approximately 12 percent.
The transient conductivity of high-resistivity Bridgman-grown Cr-doped GaAs under pulsed monochromatic light is monitored using transverse acoustoelectric voltage (TAV) at 83 K. Keeping the photon flux constant, the height and transient time constant at the TAV are used to calculate the energy dependence of the trap density and its cross section, respectively. Two prominent trap profiles with peak trap densities of approximately 10 to the 17th/cu cm eV near the valence and the conduction bands are detected. These traps have very small capture cross sections in the range of 10 to the -23 to 10 to the -21st cm sq. A phenomenon similar to the persistent photoconductivity with transient time constants in excess of a few seconds in high-resistivity GaAs at T = 83 K is also detected using this technique. These long relaxation times are readily explained by the spatial separation of the photo-excited electron-hole pairs and the small capture cross section and large density of trap distribution near the conduction band.
In-situ irradiations using 1 MeV Kr 2+ ions in a transmission electron microscope were performed on extraction replica samples containing M 23 C 6 carbides and MX carbonitrides from two ferritic-martensitic (FM) steels: (i) 9%Cr-1%W-TaV based Eurofer97 and (ii) 9%Cr-1%Mo-VNb (all in wt.%) based additively manufactured (AM) Grade91 steel. The irradiations were performed between 100 and 773 K up to a maximum dose of ~2.4 displacements per atom (dpa). The M 23 C 6 carbides are highly susceptible to radiation induced amorphization (RIA), while the MX type nanoprecipitates are highly amorphization resistant across the entire irradiation temperature range. Between 100 and 423 K, RIA of M 23 C 6 carbides occurs very rapidly with critical amorphization doses ranging between ~0.35 and 0.9 dpa, increasing to higher doses at 573 K. Complete amorphization of the M 23 C 6 carbides up to doses of ~2.4 dpa is not possible at 773 K under the present irradiation conditions. The critical amorphization dose of M 23 C 6 carbides increases nearly exponentially with irradiation temperature. The critical temperature for the crystalline-to-amorphous phase transformation (T c→a ) of M 23 C 6 carbides irradiated as replica samples, i.e. without the surrounding metal matrix, was estimated to be ~812 K. Comparing the present results with neutron irradiation data on bulk samples reveals a decrease in the critical amorphization dose for M 23 C 6 and an increase of T c→a , highlighting the effect of dose rate on the amorphization behavior that is qualitatively consistent with literature on other non-metals. Changes in the minor chemistry of M 23 C 6 , such as presence or absence of W, V, Nb, Mo, seems to have little effect on the amorphization behavior. Here, in-situ irradiations on extraction replica samples provide a novel pathway to explore radiation tolerance of nanoprecipitates in nuclear structural materials
A supersonic potential flow solver was developed to analyze the flow over complex realistic aircraft geometries. Enhancements to the method were made to accommodate regions of subsonic flow, the effect of trailing wakes on other aircraft components, and the modeling/gridding of complete configurations. Validation of the method was demonstrated by comparisons with experimental aerodynamic force and surface pressure measurements. The predicted results are in very good agreement with the experimental data. The bibliography contains additional information on the use of the potential flow code to predict the aerodynamics of high-speed wing/body configurations, waverider concepts, TAV, and the Space Shuttle orbiter package.
Progress in a recently started project aimed at the prediction of transition to turbulence in hypersonic flow is briefly discussed. The prediction of transition to turbulence is a very important issue in the design of space vessels. Two space vehicles currently under investigation, namely the aeroassisted transfer vehicle (AOTV) and the trans-atmospheric vehicle (TAV), suffer from strong aerodynamic heating. This heating is strongly influenced by the boundary layer structure. These aerospace vehicles fly in the upper atmospheric layer at a Mach number between 10 and 30 at very low atmospheric pressures. At very high altitudes the flow is laminar, but when the space vessel returns to a lower orbit, the flow becomes turbulent and the heating is dramatically increased. The prediction of this transition process is commonly done by means of experiments. The experimental facilities available nowadays cannot model the hypersonic flow field accurately enough by limitations in Mach and Reynolds number. These facilities also have a large free stream disturbance level which makes it very difficult to investigate transition accurately. An alternative approach is to study transition by theoretical means. Up to now numerical studies of hypersonic flow only discussed steady laminar or turbulent flow. This theoretical approach is extended to the study of transition in hypersonic flow by means of direct numerical simulations and additional theoretical investigations to explain the mechanisms leading to transition. A brief outline of how this research is to be performed is given.
Small, relatively inexpensive, remotely controlled robot called "tire assault vehicle" (TAV) developed to relieve excess tire pressures to protect ground crew, aircraft equipment, and nearby vehicles engaged in landing tests of CV-990 Landing System Research Aircraft. Reduces costs and saves time in training, maintenance, and setup related to "yellow" and "red" tire conditions. Adapted to any heavy-aircraft environment in which ground-crew safety at risk because of potential for tire explosions. Also ideal as scout vehicle for performing inspections in hazardous locations.
Tropical Atlantic SST shows a (statistically well-defined) decadal time scale in a 104-year simulation of unforced variability by a coupled general circulation model (CGCM). The SST anomalies superficially resemble observed Tropical Atlantic variability (TAV), and are associated with changes in the atmospheric circulation. Brazilian rainfall is modulated with a decadal time scale, along with the strength of the Atlantic trade winds, which are associated with variations in evaporation and the net surface heat flux. However, in contrast to observed tropical Atlantic variability, the trade winds damp the associated anomalies in ocean temperature, indicating a negative feedback. Tropical SST anomalies in the CGCM, though opposed by the surface heat flux, are advected in from the Southern Hemisphere mid-latitudes. These variations modulate the strength of the thermohaline circulation (THC): warm, salty anomalies at the equator sink drawing cold, fresh mid-latitude water. Upon reaching the equator, the latter inhibit vertical overturning and advection from higher latitudes, which allows warm, salty anomalies to reform, returning the cycle to its original state. Thus, the cycle results from advection of density anomalies and the effect of these anomalies upon the rate of vertical overturning and surface advection. This decadal modulation of Tropical Atlantic SST and the thermohaline circulation is correlated with ocean heat transport to the Northern Hemisphere high latitudes and Norwegian Sea SST. Because of the central role of equatorial convection, we question whether this mechanism is present in the current climate, although we speculate that it may have operated in palaeo times, depending upon the stability of the tropical water column.
Upper ocean heat content (HC) is one of the key indicators of climate variability on many time-scales extending from seasonal to interannual to long-term climate trends. For example, HC in the tropical Pacific provides information on thermocline anomalies that is critical for the longlead forecast skill of ENSO. Since HC variability is also associated with SST variability, a better understanding and monitoring of HC variability can help us understand and forecast SST variability associated with ENSO and other modes such as Indian Ocean Dipole (IOD), Pacific Decadal Oscillation (PDO), Tropical Atlantic Variability (TAV) and Atlantic Multidecadal Oscillation (AMO). An accurate ocean initialization of HC anomalies in coupled climate models could also contribute to skill in decadal climate prediction. Errors, and/or uncertainties, in the estimation of HC variability can be affected by many factors including uncertainties in surface forcings, ocean model biases, and deficiencies in data assimilation schemes. Changes in observing systems can also leave an imprint on the estimated variability. The availability of multiple operational ocean analyses (ORA) that are routinely produced by operational and research centers around the world provides an opportunity to assess uncertainties in HC analyses, to help identify gaps in observing systems as they impact the quality of ORAs and therefore climate model forecasts. A comparison of ORAs also gives an opportunity to identify deficiencies in data assimilation schemes, and can be used as a basis for development of real-time multi-model ensemble HC monitoring products. The OceanObs09 Conference called for an intercomparison of ORAs and use of ORAs for global ocean monitoring. As a follow up, we intercompared HC variations from ten ORAs -- two objective analyses based on in-situ data only and eight model analyses based on ocean data assimilation systems. The mean, annual cycle, interannual variability and longterm trend of HC have been analyzed
A novel non-dimensional approach to flight dynamics of a trans-atmospheric vehicle is proposed. This approach explicitly takes into account the vertical span of the atmosphere (atmospheric scale height) as well as atmospheric mass load (atmospheric pressure) at the given flight level. As an example of application of this approach, a simple analytic model of the flight dynamics is considered for the powered boost and non-powered glide of a trans-atmospheric vehicle.