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All sourcesNASA NTRSDOE OSTI
NASA NTRS1990

A review of reduced Navier-Stokes computations for compressible viscous flows

A reduced form of the Navier-Stokes equations, defined by a single composite of the Euler, boundary layer, and triple deck approximations, is considered for the computation of viscous interacting flows. Global pressure or pseudopotential relaxation methods are integrated with coupled sparse matrix direct solvers or coupled strongly implicit ILU algorithms to efficiently capture sharp shocks and regions of recirculation. Solutions are obtained for a variety of 2D and 3D geometries and for Mach numbers (M) spanning the range from incompressible (M = 0) to supersonic (M = 6) flow.

Rubin, S. G.↗
NASA NTRS1996

Electronic Characterization of Defects in Narrow Gap Semiconductors-Comparison of Electronic Energy Levels and Formation Energies in Mercury Cadmium Telluride, Mercury Zinc Telluride, and Mercury Zinc Selenide

We have used a Green's function technique to calculate the energy levels and formation energy of deep defects in the narrow gap semiconductors mercury cadmium telluride (MCT), mercury zinc telluride (MZT) and mercury zinc selenide (MZS). The formation energy is calculated from the difference between the total energy with an impurity cluster and the total energy for the perfect crystal. Substitutional (including antisite), interstitial (self and foreign), and vacancy deep defects are considered. Relaxation effects are calculated (with molecular dynamics). By use of a pseudopotential, we generalize the ideal vacancy model so as to be able to consider relaxation for vacancies. Different charge states are considered and the charged state energy shift (as computed by a modified Haldane-Anderson model) can be twice that due to relaxation. Different charged states for vacancies were not calculated to have much effect on the formation energy. For all cases we find deep defects in the energy gap only for cation site s-like orbitals or anion site p-like orbitals, and for the substitutional case only the latter are appreciably effected by relaxation. For most cases for MCT, MZT, MZS, we consider x (the concentration of Cd or Zn) in the range appropriate for a band gap of 0.1 eV. For defect energy levels, the absolute accuracy of our results is limited, but the precision is good, and hence chemical trends are accurately predicted. For the same reason, defect formation energies are more accurately predicted than energy level position. We attempt, in Appendix B, to calculate vacancy formation energies using relatively simple chemical bonding ideas due to Harrison. However, these results are only marginally accurate for estimating vacancy binding energies. Appendix C lists all written reports and publications produced for the grant. We include abstracts and a complete paper that summarizes our work which is not yet available.

Patterson, James D.↗
NASA NTRS2004

Autoionization

Since the original chapter, we briefly review two calculational methods used for basic applications in autoionization of few body systems: (a) complex rotation and (b) a pseudopotential method. Complex rotation, briefly mentioned above, has been extensively applied with great accuracy. Two additional basic systems to be mentioned here are H(sup -) and Ps(sup -) (Ps=positronium). In complex rotation the particle distances are multiplied by the common phase factor given.

Bhatia, A.↗
NASA NTRS2005

Energetics of Oxygen Interstitials in Cr and V

Dissolved oxygen in group IIIA-VA (Nb, Ti, Zr, Y) based alloys is a fundamental problem, affecting both mechanical properties and oxidation resistance, yet details of the phenomenon are poorly understood. In these alloys, oxygen is more stable dissolved in the metal than as an oxide-compound. In contrast, alloys based on Ni, Fe, Al and Cr exhibit almost no oxygen solubility. To improve the performance of Nb and Ti based alloys it is necessary to understand the differences in oxygen solubility between these two groups of metals. As a first step we considered the energetics of interstitial oxygen in alpha-V and alpha-Cr. Both of these metals have a BCC structure, yet the oxygen solubility in V is much higher than that in Cr. We obtain total energies, densities of states and population analyses using the CASTEP plane-wave pseudopotential density functional computer code. The differences in the energetics and electronic structures of the two materials, particularly the partial densities of states associated with the interstitial oxygen, are discussed.

Good, Brian S.↗
NASA NTRS2003

Heats of Segregation of BCC Binaries from Ab Initio and Quantum Approximate Calculations

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Good, Brian S.↗
NASA NTRS2004

Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations

We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Good, Brian S.↗
NASA NTRS2003

Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.

Good, Brian S.↗
NASA NTRS2012

Development of Complexity Science and Technology Tools for NextGen Airspace Research and Applications

The objective of this research by NextGen AeroSciences, LLC is twofold: 1) to deliver an initial "toolbox" of algorithms, agent-based structures, and method descriptions for introducing trajectory agency as a methodology for simulating and analyzing airspace states, including bulk properties of large numbers of heterogeneous 4D aircraft trajectories in a test airspace -- while maintaining or increasing system safety; and 2) to use these tools in a test airspace to identify possible phase transition structure to predict when an airspace will approach the limits of its capacity. These 4D trajectories continuously replan their paths in the presence of noise and uncertainty while optimizing performance measures and performing conflict detection and resolution. In this approach, trajectories are represented as extended objects endowed with pseudopotential, maintaining time and fuel-efficient paths by bending just enough to accommodate separation while remaining inside of performance envelopes. This trajectory-centric approach differs from previous aircraft-centric distributed approaches to deconfliction. The results of this project are the following: 1) we delivered a toolbox of algorithms, agent-based structures and method descriptions as pseudocode; and 2) we corroborated the existence of phase transition structure in simulation with the addition of "early warning" detected prior to "full" airspace. This research suggests that airspace "fullness" can be anticipated and remedied before the airspace becomes unsafe.

Holmes, Bruce J.↗