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All sourcesNASA NTRSDOE OSTI
NASA NTRS1989

Recursive inversion of externally defined linear systems by FIR filters

The approximate inversion of an internally unknown linear system, given by its impulse response sequence, by an inverse system having a finite impulse response, is considered. The recursive least-squares procedure is shown to have an exact initialization, based on the triangular Toeplitz structure of the matrix involved. The proposed approach also suggests solutions to the problem of system identification and compensation.

Bach, Ralph E., Jr.↗
NASA NTRS1994

Accelerated panel methods using the fast multipole method

Panel methods are commonly used in computational fluid dynamics for the solution of potential flow problems. The methods are a numerical technique based on the surface distribution of singularity elements. The solution is the process of finding the strength of the singularity elements distributed over the body's surface. This process involves the solution of the matrix problem Pq = p' for a set of unknowns q. The Fast Multipole Method is used to directly compute q without using matrix solvers. The algorithm works in O(N) time for N points, a great improvement over standard matrix solvers. In panel methods, the surface of a body is divided into a series of quadrilateral panels. The methods involve the computation of the influence of all other panels on each individual panel. The influence is based on the surface distribution, though this can be approximated by the area for distant panels. An alternative approximation, though with arbitrary accuracy, is to develop a multipole expansion about the center of the panel to describe the effect of a given panel on distant points in space. The expansion is based on the moments of the panel, thus allow the use of various surface distributions without changing the basic algorithm, just the computation of the various moments. The expansions are then manipulated in a tree walk to develop Taylor series expansions about a point in space which describe the effect of all distant panels on any point within a volume of convergence. The effect of near panels then needs to be computed directly, but the effect of all distant panels can be computed by simply evaluating the resulting expansion. The Fast Multipole Method has been applied to panel methods for the solution of source and doublet distributions. A major feature of the algorithm is that the algorithm does not change to derive the potential and velocity for sources and doublets. The same expansions can be used for both sources and doublets. Since the velocity is related to the potential, and the doublet potential is related to the z-component of the source velocity, all values can be derived from the same expansion by taking a series of partial derivatives. This requires more expansion terms to be kept since terms are lost in the process of taking partial derivatives. Thus to maintain accuracy for the doublet computation, more terms are required than if just evaluating for sources. The resulting Fast Multipole code should then parallelize better than classical panel methods due to the locality of data dependencies found in the Fast Multipole Method. Theoretically the parallelized code should execute in O(log N) time with O(N) processors, though this is not practical. Ongoing work includes implementing the parallel accelerated panel method, including methods to improve the load balancing of the problem by taking advantage of the known geometry of panels, and to encorporate sensitivity analysis into the algorithm.

Leathrum, James F., Jr.↗
NASA NTRS1998

Development and Characterization of SiC)/ MoSi2-Si3N4(p) Hybrid Composites

Intermetallic compound MoSi2 has long been known as a high temperature material that has excellent oxidation resistance and electrical/thermal conductivity. Also its low cost, high melting point (2023 C), relatively low density (6.2 g/cu cm versus 9 g/cu cm for current engine materials), and ease of machining, make it an attractive structural material. However, the use of MoSi2 has been hindered due to its poor toughness at low temperatures, poor creep resistance at high temperatures, and accelerated oxidation (also known as 'pest' oxidation) at temperatures between approximately 450 and 550 C. Continuous fiber reinforcing is very effective means of improving both toughness and strength. Unfortunately, MoSi2 has a relatively high coefficient of thermal expansion (CTE) compared to potential reinforcing fibers such as SiC. The large CTE mismatch between the fiber and the matrix resulted in severe matrix cracking during thermal cycling. Addition of about 30 to 50 vol % of Si3N4 particulate to MoSi2 improved resistance to low temperature accelerated oxidation by forming a Si2ON2 protective scale and thereby eliminating catastrophic 'pest failure'. The Si3N4 addition also improved the high temperature creep strength by nearly five orders of magnitude, doubled the room temperature toughness and significantly lowered the CTE of the MoSi2 and eliminated matrix cracking in SCS-6 reinforced composites even after thermal cycling. The SCS-6 fiber reinforcement improved the room temperature fracture toughness by seven times and impact resistance by five times. The composite exhibited excellent strength and toughness improvement up to 1400 C. More recently, tape casting was adopted as the preferred processing of MoSi2-base composites for improved fiber spacing, ability to use small diameter fibers, and for lower cost. Good strength and toughness values were also obtained with fine diameter Hi-Nicalon tow fibers. This hybrid composite remains competitive with ceramic matrix composites as a replacement for Ni-base superalloys in aircraft engine applications.

Hebsur, Mohan G.↗
NASA NTRS2007

Electron-Molecule Col1isions: Quantitative Approaches, and the Legacy of Aaron Temkin

This article, on electron-molecule collisions, is dedicated to the legacy of my good friend and sometime collaborator, Aaron Temkin on his retirement from the NASA-Goddard Space Flight Center after many years of work at the highest intellectual level in the theoretical treatment of electron-atom and electron-molecule scattering. Aaron's contributions to the manner in which we think about electron-molecule collisions is clear to all of us who have worked in this field. I doubt that the great progress that has occurred in the computational treatment of such complex collision problems could have happened without these contributions. For a brief historical account, see the discussion of Temkin's contribution to electron-molecule scattering in the first article of this volume by Dr. A. K. Bhatia. In this article, I will concentrate on the application of the so called, non-adiabatic R-matrix theory, to vibrational excitation and dissociative attachment, although I will also present some results applying the Linear Algebraic and Kohn-Variational methods to vibrational excitation. As a starting point for almost all computationally effective approaches to electron-molecule collisions, is the fixed nuclei approximation. That is, one recognizes, just as one does with molecular bound states, that there is a separation of electronic(fast) and nuclear(s1ow) degrees of freedom. This separation makes it possible to "freeze" the nuclei in space, calculate the collision parameters for the frozen molecule and then, somehow to add back the vibrations and rotations. The manner in which this is done, depends on the details of the collision problem. It is the work of Aaron and a number of other researchers that has provided the guidance necessary to resolve these issues.

Schneider, B.I.↗
DOE OSTI2023

Creep-Resistant Ferritic-Martensitic Steels for Power Plant Applications

Creep-resistant ferritic-martensitic steels are essential materials used in power plants for electricity generation. The efficiency and emissions of the plant are closely related to the operating temperature. Materials used in the hottest sections are one of the main limiting factor for plant operation at 650 °C. This review describes the recent development of creep-resistant ferritic-martensitic steels from a large dataset of in-house research. The findings are tied to available literature for discussion. A first steel, CPJ-7, was developed with an operating temperature approaching 650 °C, and a refined design, JMP, showed the potential to operate at 650 °C. Approximately fifty different ingots, each weighing ~ 7 kg, were vacuum induction melted and processed. Overall, wrought and cast versions of CPJ-7 present superior creep properties when compared to wrought and cast versions of COST alloys for steam turbine and P91/92 for boiler applications. The prolonged creep life was attributed to slowing down the process of the destabilization of the MX and M 23 C 6 precipitates at 650 °C. The cast version of CPJ-7 also revealed superior mechanical performance, above commercially available cast 9% Cr martensitic steel or derivatives. Following the work on CPJ-7, the JMP steels were designed with higher Co for increased solid solution strengthening, Si for oxidation resistance and increased W for matrix strength and stability. The JMP steels showed increases in creep life compared to CPJ-7 between 118 and 150% at 650 °C for testing at various stresses between 138 and 207 MPa. On a Larson–Miller plot, the performance of the JMP steels surpasses that of state-of-the-art MARBN steel. The influence of various elements within the composition of the alloys on the microstructure and mechanical properties is discussed. This review presents approximately 420,000 h of in-house creep testing, the equivalent of almost 50 years of cumulative creep tests.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermomechanical Properties of Neutron Irradiated Al 3 Hf-Al Thermal Neutron Absorber Materials

A thermal neutron absorber material composed of Al 3 Hf particles in an aluminum matrix is under development for the Advanced Test Reactor. This metal matrix composite was fabricated via hot pressing of high-purity aluminum and micrometer-size Al 3 Hf powders at volume fractions of 20.0, 28.4, and 36.5%. Room temperature tensile and hardness testing of unirradiated specimens revealed a linear relationship between volume fraction and strength, while the tensile data showed a strong decrease in elongation between the 20 and 36.5% volume fraction materials. Tensile tests conducted at 200 °C on unirradiated material revealed similar trends. Evaluations were then conducted on specimens irradiated at 66 to 75 °C to four dose levels ranging from approximately 1 to 4 dpa. Tensile properties exhibited the typical increase in strength and decrease in ductility with dose that are common for metallic materials irradiated at ≤0.4T m . Hardness also increased with neutron dose. The difference in strength between the three different volume fraction materials was roughly constant as the dose increased. Nanoindentation measurements of Al 3 Hf particles in the 28.4 vol% material showed the expected trend of increased hardness with irradiation dose. Transmission electron microscopy revealed oxygen at the interface between the Al 3 Hf particles and aluminum matrix in the irradiated material. Scanning electron microscopy of the exterior surface of tensile tested specimens revealed that deformation of the material occurs via plastic deformation of the Al matrix, cracking of the Al 3 Hf particles, and to a lesser extent, tearing of the matrix away from the particles. The fracture surface of an irradiated 28.4 vol% specimen showed failure by brittle fracture in the particles and ductile tearing of the aluminum matrix with no loss of cohesion between the particles and matrix. The coefficient of thermal expansion decreased upon irradiation, with a maximum change of –6.3% for the annealed irradiated 36.5 vol% specimen.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Origins of Solar Systems Program

The chondrites are aggregates of components (e.g. chondrules, chondrule rims and matrix) that formed in the nebula but, at present, there is no consensus on how any of these components formed or whether their formation produced or post dated the chemical fractionations between the chondrites. Chondrites are, at present, the most primitive Solar System objects available for laboratory study and the conditions under which their principle components formed would provide the most direct constraints for models of nebula formation and evolution. The conditions under which chondrules formed is of particular importance because, if their relative abundance in chondrites approximates that in the nebula, they are the products of one of the most energetic and pervasive processes that operated in the early Solar System. The goal of this proposal was to combine theoretical modeling with a comprehensive study of the elemental and isotopic compositions of the major components in unequilibrated ordinary chondrites (UOCs), with the aim of determining the conditions in the nebula at the time of their formation. The isotopes of volatile and moderately volatile elements should be particularly revealing of conditions during chondrule formation, as evaporation under most conditions would lead to isotopic mass fractionation. Modeling of chondrule and matrix formation requires the development of a kinetic model of evaporation and condensation, and calibration of this model against experiments.

O'D. Alexander, Conel↗
NASA NTRS2003

Final Summary of Research Report to the National Aeronautics and Space Administration Origins of Solar Systems Program

The chondrites are aggregates of components (e.g. chondrules, chondrule rims and matrix) that formed in the nebula but, at present, there is no consensus on how any of these components formed or whether their formation produced or post dated the chemical fractionations between the chondrites. Chondrites are, at present, the most primitive Solar System objects available for laboratory study and the conditions under which their principle components formed would provide the most direct constraints for models of nebula formation and evolution. The conditions under which chondrules formed is of particular importance because, if their relative abundance in chondrites approximates that in the nebula, they are the products of one of the most energetic and pervasive processes that operated in the early Solar System. The goal of this proposal was to combine theoretical modeling with a comprehensive study of the elemental and isotopic compositions of the major components in unequilibrated ordinary chondrites (UOCs), with the aim of determining the conditions in the nebula at the time of their formation. The isotopes of volatile and moderately volatile elements should be particularly revealing of conditions during chondrule formation, as evaporation under most conditions would lead to isotopic mass fractionation. Modeling of chondrule and matrix formation requires the development of a kinetic model of evaporation and condensation, and calibration of this model against experiments. Cosmic spherules present an opportunity to test our evaporation models under flash heating conditions that would be difficult to simulate experimentally. However, there is surprisingly little known about the isotopic compositions of silicate cosmic spherules, and a number of questions need to be addressed. Is the range of compositions they exhibit due to evaporation? If they are, are the relative volatilities consistent with the models/experiments and are the isotopic fractionations consistent with Rayleigh conditions? For instance, do the alkalis and S evaporate prior to significant melting so that conditions did not meet the Rayleigh criteria of rapid diffusion? If so, their isotopic fractionation might be considerably suppressed. Could this mechanism of K loss apply to chondrule formation? The Fe isotopic fractionation during evaporation of silicates has not been measured, so cosmic spherules might provide a clue to whether FeO diffusion is fast enough to maintain Rayleigh conditions during evaporation. And so on.

O'D. Alexander, Conel↗
DOE OSTI2021

Uniform Subspace Correction Preconditioners for Discontinuous Galerkin Methods with hp-Refinement

In this paper, we develop subspace correction preconditioners for discontinuous Galerkin (DG) discretizations of elliptic problems with hp-refinement. These preconditioners are based on the decomposition of the DG finite element space into a conforming subspace, and a set of small nonconforming edge spaces. The conforming subspace is preconditioned using a matrix-free low-order refined technique, which in this work, we extend to the hp-refinement context using a variational restriction approach. The condition number of the resulting linear system is independent of the granularity of the mesh h, and the degree of the polynomial approximation p. The method is amenable to use with meshes of any degree of irregularity and arbitrary distribution of polynomial degrees. Furthermore, numerical examples are shown on several test cases involving adaptively and randomly refined meshes, using both the symmetric interior penalty method and the second method of Bassi and Rebay (BR2).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Generalized parton distributions from lattice QCD with asymmetric momentum transfer: Axial-vector case

Recently, we made significant advancements in improving the computational efficiency of lattice QCD calculations for generalized parton distributions (GPDs). This progress was achieved by adopting calculations of matrix elements in asymmetric frames, deviating from the computationally-expensive symmetric frame typically used, and allowing freedom in the choice for the distribution of the momentum transfer between the initial and final states. A crucial aspect of this approach involves the adoption of a Lorentz covariant parametrization for the matrix elements, introducing Lorentz-invariant amplitudes. This approach also allows us to propose an alternative definition of quasi-GPDs, ensuring frame independence and potentially reduce power corrections in matching to light cone GPDs. In our previous work, we presented lattice QCD results for twist-2 unpolarized GPDs ( H and E ) of quarks obtained from calculations performed in asymmetric frames at zero skewness. Building upon this work, we now introduce a novel Lorentz covariant parametrization for the axial-vector matrix elements. We employ this parametrization to compute the axial-vector GPD H ˜ at zero skewness, using an N f = 2 + 1 + 1 ensemble of twisted mass fermions with clover improvement. The light-quark masses employed in our calculations correspond to a pion mass of approximately 260 MeV. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Full radiator-perturber interaction in computer simulations of hydrogenic spectral line broadening by plasmas

Spectral line broadening by plasmas can be computed by solving the equation of motion for the dipole of the radiating system perturbed by a fluctuating potential obtained from computer simulations. Such calculations have relied on the multipole expansion of the radiator-plasma interaction often keeping only the dipole term. With increasing density, however, higher multipoles as well as plasma perturbers overlapping the bound electron wave functions are expected to become important. For hydrogenic systems, the atomic matrix elements of the full Coulomb and screened Coulomb interactions are given by analytical formulas. Using these results, a computer simulation approach that accounts for the full radiator-plasma interaction is developed. One benefit is the removal of inherent strong collision divergences in the multipole expansion approximation. Furthermore, it yields the plasma polarization shift produced by perturbers penetrating the wave function of the radiator bound electrons. Here, the model was applied to hydrogenic argon Ly-α , Ly- β , and Ly-$\gamma$ spectral lines in a dense argon plasma at free electron densities of 10 24 or 10 25 cm ⁻3 and temperature of $800$ $eV$ relevant to plasma diagnostic techniques for inertial confinement fusion implosions.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1987

Effective collision strengths for electron impact excitations in S II

Electron impact collision strengths for forbidden, semiforbidden, and allowed transitions in S II calculated using the R-matrix method are presented. Configuration interaction wave functions are used to represent the six target states included in the calculation. At low impact energies the collision strengths are dominated by resonances for several transitions. The contribution from higher partial waves is obtained in the close-coupling approximation with exchange terms omitted. Results are presented for the effective collision strengths over a wide temperature range (5000-150,000 K) of astrophysical interest. The present results for the 4S(0) yields 2P(0) transition are 20-30 percent lower than previous calculations, while for the 4S(0) yields 2D(0) transition they are in good agreement. The results are approximately 30 percent higher than those of Ho and Henry (1983) for the 4S(0) yields 2P(0) transition at 80,000 K, and the difference between the two results increases with decreasing temperatures (under 80,000 K).

Tayal, S. S.↗
NASA NTRS1987

A versatile and low order hybrid stress element for general shell geometry

A hybrid stress general shell element is developed based on the Hellinger-Reissner principle modified for relaxed element compatibility conditions. The element is based on a consistent first order thin shell theory with Love Kirchhoff hypotheses. It is of quadrilateral shape with only four corner nodes and five degrees of freedom per node. The geometry of the element is approximated through a bi-cubic polynomial surface patch. Numerical examples consist of torsion-loaded slit cylinder and pinched cylinder with open ends and rigid diaphragmed ends. Also, the representation of the rigid body motion is studied by series of parametric eigenvalue analysis of the stiffness matrix.

Kang, David S.↗
NASA NTRS1991

Transonic adaptive flutter suppression using approximate unsteady time domain aerodynamics

A digital adaptive controller is applied to the active flutter suppression problem of a wing under time varying flight conditions in subsonic and transonic flow. Linear quadratic controller gain at each time step is obtained using an iterative Riccati solver. The digital adaptive optimal controller is robust with respect to the unknown external loads. Flutter and divergence instabilities are simultaneously suppressed using a trailing-edge control surface and displacement sensing. A new transonic unsteady aerodynamic approximation methodology is developed which enables one to carry out the rapid calculation required for transonic aeroservoelastic applications. This approximation is based on a combination of unsteady subsonic aerodynamics combined with a transonic correction procedure. Aeroservoelastic transient time response is obtained using Roger's approximation, state transition matrices and an iterative time marching algorithm. The aeroservoelastic system in the time domain is modeled using a deterministic ARMA model together with a parameter estimator. Transonic flutter boundaries of a wing structure are computed, in the time domain, using an estimated aeroelastic system matrix and are in good agreement with experimental data for the low transonic Mach number range.

Pak, Chan-Gi↗
NASA NTRS1993

A three-dimensional pressure flux-split RNS application to sub/supersonic flow in inlets and ducts

The reduced Navier-Stokes (RNS) formulation is combined with a pressure based flux split procedure for the computational analysis of three dimensional flow. Only lowest order diffusion, that is required to satisfy the no-slip boundary condition is retained in this approximation. The governing equations are appropriately differenced such that the physical boundary conditions are closely coupled and combined to form a closed discrete system. No numerical or characteristic type boundary conditions are required. A global pressure relaxation procedure, i.e. multi-sweep PNS, is considered. A sparse matrix direct solver is applied to the crossplane solution. At the outflow boundary only the pressure or pressure gradient is prescribed. The resulting formulation has been applied to the solution of three-dimensional subsonic/supersonic internal flows in inlets and ducts.

Khosla, P. K.↗
NASA NTRS1997

Comparison of Several Dissipation Algorithms for Central Difference Schemes

Several algorithms for introducing artificial dissipation into a central difference approximation to the Euler and Navier Stokes equations are considered. The focus of the paper is on the convective upwind and split pressure (CUSP) scheme, which is designed to support single interior point discrete shock waves. This scheme is analyzed and compared in detail with scalar and matrix dissipation (MATD) schemes. Resolution capability is determined by solving subsonic, transonic, and hypersonic flow problems. A finite-volume discretization and a multistage time-stepping scheme with multigrid are used to compute solutions to the flow equations. Numerical results are also compared with either theoretical solutions or experimental data. For transonic airfoil flows the best accuracy on coarse meshes for aerodynamic coefficients is obtained with a simple MATD scheme.

Swanson, R. C.↗
NASA NTRS2001

Carbon Nanotube Anodes Being Evaluated for Lithium Ion Batteries

The NASA Glenn Research Center is evaluating the use of carbon nanotubes as anode materials for thin-film lithium-ion (Li) batteries. The motivation for this work lies in the fact that, in contrast to carbon black, directed structured nanotubes and nanofibers offer a superior intercalation media for Li-ion batteries. Carbon lamellas in carbon blacks are circumferentially oriented and block much of the particle interior, rendering much of the matrix useless as intercalation material. Nanofibers, on the other hand, can be grown so as to provide 100-percent accessibility of the entire carbon structure to intercalation. These tubes can be visualized as "rolled-up" sheets of carbon hexagons (see the following figure). One tube is approximately 1/10,000th the diameter of a human hair. In addition, the high accessibility of the structure confers a high mobility to ion-exchange processes, a fundamental for the batteries to respond dynamically because of intercalation.

Raffaelle, Ryne P.↗