Engineering topics

Young, David P.

Publications and source records attributed to Young, David P..

7 records

DOE OSTI2024

Vibrational study of CO, O 2 , and H 2 Adsorbed on the CoCrFeNi (110) High Entropy Alloy Surface

The vibrational properties of CO, O 2 , and H 2 molecularly or dissociatively adsorbed on a CoCrFeNi(110) surface have been probed using highresolution energy loss spectroscopy (HREELS) and modeled using density functional theory (DFT) calculations. Large (~20 mm3) single-crystal, quaternary face-centered cubic CoCrFeNi was synthesized via a modified Czochralski technique. We show strong evidence that CO adsorbs primarily on bridge and on-top sites in compositionally varied local environments, which reflect the random, multielemental surface composition inherent in a high entropy alloy. A variation of adsorption sites is also found with oxygen, which exhibits two broad groups of modes. Comparison to previous photoemission and theoretical studies suggests that the higher energy modes consist primarily of local CrO x species, while the lower energy modes are due to oxygen atoms adsorbed on other metal sites. Unlike CO and O 2 , HREELS upon H 2 adsorption shows only two much narrower modes and is consistent with atomic adsorption on 3-fold hollow sites. The hypothesized adsorption sites for all three species are directly corroborated by our DFT calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Advancing Heteroanionicity in Zintl Phases: Crystal Structures, Thermoelectric and Magnetic Properties of Two Quaternary Semiconducting Arsenide Oxides, Eu 8 Zn 2 As 6 O and Eu 14 Zn 5 As 12 O

Two novel quaternary oxyarsenides, Eu 8 Zn 2 As 6 O and Eu 14 Zn 5 As 12 O, were synthesized through metal flux reactions, and their crystal structures were established by single-crystal X-ray diffraction methods. Eu 8 Zn 2 As 6 O crystallizes in the orthorhombic space group Pbca, featuring polyanionic ribbons composed of corner-shared triangular [ZnAs 3 ] units, running along the [100] direction. The structure of Eu 14 Zn 5 As 12 O crystallizes in the monoclinic space group P2/m and its anionic substructure can be described as an infinite “ribbonlike” chain comprised of [ZnAs 3 ] trigonal-planar units, although the structural complexity here is greater and also amplified by disorder on multiple crystallographic positions. In both structures, the O 2– anion occupies an octahedral void with six neighboring Eu 2+ cations. Formal electron counting, electronic structure calculations, and transport properties reveal the charge-balanced semiconducting nature of these heteroanionic Zintl phases. High-temperature thermoelectric transport properties measurements on Eu 14 Zn 5 As 12 O reveal relatively high resistivity (ρ 500K = 8 Ω·cm) and Seebeck coefficient values (S 500K = 220 μV K –1 ), along with a low concentration and mobility of holes as the dominant charge-carriers (n 500K = 8.0 × 10 17 cm –3 , μ 500K = 6.4 cm 2 /V s). Magnetic studies indicate the presence of divalent Eu 2+ species in Eu 14 Zn 5 As 12 O and complex magnetic ordering, with two transitions observed at T 1 = 21.6 K and T 2 = 9 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1996

Parallel Newton-Krylov-Schwarz algorithms for the transonic full potential equation

We study parallel two-level overlapping Schwarz algorithms for solving nonlinear finite element problems, in particular, for the full potential equation of aerodynamics discretized in two dimensions with bilinear elements. The overall algorithm, Newton-Krylov-Schwarz (NKS), employs an inexact finite-difference Newton method and a Krylov space iterative method, with a two-level overlapping Schwarz method as a preconditioner. We demonstrate that NKS, combined with a density upwinding continuation strategy for problems with weak shocks, is robust and, economical for this class of mixed elliptic-hyperbolic nonlinear partial differential equations, with proper specification of several parameters. We study upwinding parameters, inner convergence tolerance, coarse grid density, subdomain overlap, and the level of fill-in in the incomplete factorization, and report their effect on numerical convergence rate, overall execution time, and parallel efficiency on a distributed-memory parallel computer.

Cai, Xiao-Chuan↗

NASA NTRS1991

A locally refined rectangular grid finite element method - Application to computational fluid dynamics and computational physics

The present FEM technique addresses both linear and nonlinear boundary value problems encountered in computational physics by handling general three-dimensional regions, boundary conditions, and material properties. The box finite elements used are defined by a Cartesian grid independent of the boundary definition, and local refinements proceed by dividing a given box element into eight subelements. Discretization employs trilinear approximations on the box elements; special element stiffness matrices are included for boxes cut by any boundary surface. Illustrative results are presented for representative aerodynamics problems involving up to 400,000 elements.

Young, David P.↗

NASA NTRS1990

Global convergence of inexact Newton methods for transonic flow

In computational fluid dynamics, nonlinear differential equations are essential to represent important effects such as shock waves in transonic flow. Discretized versions of these nonlinear equations are solved using iterative methods. In this paper an inexact Newton method using the GMRES algorithm of Saad and Schultz is examined in the context of the full potential equation of aerodynamics. In this setting, reliable and efficient convergence of Newton methods is difficult to achieve. A poor initial solution guess often leads to divergence or very slow convergence. This paper examines several possible solutions to these problems, including a standard local damping strategy for Newton's method and two continuation methods, one of which utilizes interpolation from a coarse grid solution to obtain the initial guess on a finer grid. It is shown that the continuation methods can be used to augment the local damping strategy to achieve convergence for difficult transonic flow problems. These include simple wings with shock waves as well as problems involving engine power effects. These latter cases are modeled using the assumption that each exhaust plume is isentropic but has a different total pressure and/or temperature than the freestream.

Young, David P.↗

NASA NTRS1990

Application of the TRANAIR rectangular grid approach to the aerodynamic analysis of complex configurations

A numerical method is described which uses a rectangular grid to solve the nonlinear full potential equation about complex configurations. The grid is locally refined to resolve high velocity gradients arising from leading edge expansions or shock waves. The grid penetrates the boundary (described by networks of quadrilateral panels) and is generated automatically. Discrete operators are constructed using the finite element method. The system of nonlinear discrete equations is solved iteratively using a Krylov subspace method preconditioned by an exterior Poisson solver and a direct sparse solver. The primary emphasis is to provide design engineers with an aerodynamic analysis tool (the TRANAIR code) which is accurate, reliable, economical, and flexible to use. Computational results for many interesting configurations are presented.

Johnson, Forrester T.↗

NASA NTRS1989

Local grid refinement for transonic flow problems

The present use of locally refined Cartesian grids to solve transonic flow problems about three-dimensional aircraft configurations obviates surface-conforming grid generation through an embedding of surface-geometry paneling in the grid. Accurate resolution of flow close to the boundary, and in regions with strong velocity gradients, is achieved via hierarchical local refinement which subdivides a given grid cell into eight cells. Fast and reliable convergence is obtained by combining several preconditioners and damping strategies. Methods are suggested for preclusion of global convergence problems.

Melvin, Robin G.↗