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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

The critical role of intrinsic defects and many-body interactions on the stability of MnBi2Te4

Intrinsic antisite defects pose a major challenge to understanding and predicting the exotic properties of the layered topological magnetic insulator MnBi2Te4 (MBT). In this work, we study the origin of the abundance of intrinsic defects in MBT, including many-body defect–defect interactions and many-body electronic correlations. Until now, ab initio methods have struggled to explain thermodynamic stability and properties influenced by defect behavior in MBT. We model native Mn–Bi antisite defects in MBT at finite temperatures using a cluster expansion that includes defect–defect interactions. To overcome the limitations of conventional density functional theory (DFT), we introduce a hybrid approach that incorporates high-accuracy quantum Monte Carlo (QMC) calculations, introducing missing correlations. This strategy allows for accurate estimation of defect energetics and finite-temperature properties. We compute the configurational free energy, defect concentration, and configurational heat capacity, revealing a second-order order–disorder phase transition near the experimental synthesis temperature. Our study provides the first theoretical insight into the thermodynamics of intrinsic defects in MBT. The negative free energy relative to pristine MBT at synthesis temperatures indicates that Mn–Bi antisite formation is thermodynamically spontaneous. We also present a broadly applicable general framework for correcting low-level theoretical theories using highly accurate many-body corrections from QMC.

Ghaffar, Abdul [ORNL] (ORCID:0000000241190168)↗
DOE OSTI2024

The seventh blind test of crystal structure prediction: structure ranking methods

A seventh blind test of crystal structure prediction has been organized by the Cambridge Crystallographic Data Centre. The results are presented in two parts, with this second part focusing on methods for ranking crystal structures in order of stability. The exercise involved standardized sets of structures seeded from a range of structure generation methods. Participants from 22 groups applied several periodic DFT-D methods, machine learned potentials, force fields derived from empirical data or quantum chemical calculations, and various combinations of the above. In addition, one non-energy-based scoring function was used. Results showed that periodic DFT-D methods overall agreed with experimental data within expected error margins, while one machine learned model, applying system-specific AIMnet potentials, agreed with experiment in many cases demonstrating promise as an efficient alternative to DFT-based methods. For target XXXII, a consensus was reached across periodic DFT methods, with consistently high predicted energies of experimental forms relative to the global minimum (above 4 kJ mol −1 at both low and ambient temperatures) suggesting a more stable polymorph is likely not yet observed. The calculation of free energies at ambient temperatures offered improvement of predictions only in some cases (for targets XXVII and XXXI). Several avenues for future research have been suggested, highlighting the need for greater efficiency considering the vast amounts of resources utilized in many cases.

Chemistry↗
NASA NTRS1972

The stability of motion of satellites with flexible appendages

The mathematical formulation associated with the problem of stability of motion of a satellite consisting of a main rigid body and three (or less) pairs of flexible rods is presented. The rods are capable of flexure in two orthogonal directions. Whereas the rotational motion of the body is described by generalized coordinates depending on time alone, the elastic displacements of the rods depend both on spatial position and time. Assuming no external torques, there exist motion integrals in the form of momentum integrals. These integrals can be regarded as constraint equations relating the system velocities, and used to reduce the number of variables describing the motion. The stability analysis has been carried out by means of an extension of the Liapunov direct method. Since the elastic vibrations result in energy dissipation, it is shown that the equilibrium position is asymptotically stable if the Hamiltonian is positive definite and unstable if it can take negative values in the neighborhood of the equilibrium. Determining the sign definiteness of the Hamiltonian is complicated by the fact that it contains spatial derivatives of the elastic displacements. Two methods are presented to cope with this problem. The first, the standard modal analysis in conjunction with series truncation, develops criteria in terms of infinite series associated with the natural modes and frequencies of the elastic rods. The second, the method of integral coordinates, yields closed-form stability criteria involving the system parameters, such as the body moments of inertia, the length and mass distribution of the rods, the lowest natural frequencies of the rods, and the satellite spin velocity.

Meirovitch, L.↗
DOE OSTI2018

On the Stability of a Linear System of Difference Equations with Random Parameters

We study the asymptotic behavior of solutions to a linear system of difference equation whose right-hand side at each time moment depends not only on the value at the previous moment, but also on a random parameter that takes its values in a given set. We obtain conditions of the Lyapunov stability and the asymptotic stability of the equilibrium position that are valid for all values of the random parameter or with probability 1.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Formation of Al{sub 15}Mn{sub 3}Si{sub 2} Phase During Solidification of a Novel Al-12%Si-4%Cu-1.2%Mn Heat-Resistant Alloy and Its Thermal Stability

The formation of Al{sub 15}Mn{sub 3}Si{sub 2} phase in Al-12Si-4Cu-1.2Mn (wt.%) alloy during solidification was investigated by adopting CALPHAD method and microstructural observation by optical microscopy, SEM–EDS, TEM–EDS/SAD and XRD analysis; SEM fixed-point observation method was applied to evaluate its thermal stability. As-cast microstructural observation consistently demonstrates the solidification sequence of the studied alloy predicted by phase diagram calculation. Based on the phase diagram calculation, SEM–EDS, TEM–EDS/SAD and XRD analysis, as well as evidences on Al-Si-Mn-Fe compounds from the literature, the primary and eutectic Mn-rich phases with different morphologies in the studied alloy are identified to be Al{sub 15}Mn{sub 3}Si{sub 2} that has a body-centered cubic (BCC) structure with a lattice constant of a = 1.352 nm. SEM fixed-point observation and XRD analysis indicate that Al{sub 15}Mn{sub 3}Si{sub 2} phase has more excellent thermal stability at high temperature than that of CuAl{sub 2} phase and can serve as the major strengthening phase in heat-resistant aluminum alloy that has to face a high-temperature working environment. Results of tension test show that addition of Mn can improve the strength of Al-Si-Cu alloy, especially at elevated temperature.

36 MATERIALS SCIENCE↗
NASA NTRS1975

A discussion of dynamic stability measurement techniques

Techniques for the measurement of the dynamic stability of linear systems are discussed. Particular attention is given to an analysis of the errors in the procedures, and to methods for calculating the system damping from the data. The techniques discussed include: transient decay, moving block analysis, spectral analysis, random decrement signatures, transfer function analysis, and parameter identification methods. The special problems of rotorcraft dynamic stability testing are discussed.

Johnson, W.↗
DOE OSTI2021

Predicting zeolites’ stability during the corrosion of nuclear waste immobilization glasses: Comparison with glass corrosion experiments

During the long-term corrosion of nuclear waste glasses under nuclear waste disposal conditions, the precipitation of zeolitic phases has been linked to a delayed acceleration in glass corrosion (known as “Stage III”). Hence, predicting the thermodynamic propensity for zeolites to form upon the dissolution of nuclear waste glasses is key to ensure their long-term performance. Here, we compile a unified, internally-consistent thermodynamic database “clay20” to estimate the stability of clay and feldspar phases relevant to nuclear waste immobilization glasses, including beidellite(Mg, Ca, Na, K), kaolinite, montmorillonite(Mg, Ca, Na, K), nontronite(Mg, Ca, Na, K), saponite(Ca, Na, K), and albite. Based on this, we report a geochemical modeling method allowing us to predict the stability of secondary phases (including zeolites, calcium–silicate–hydrate gels, and clays) upon the dissolution of nuclear waste immobilization glasses. We show that this approach offers a realistic description of the stability of the secondary phases forming during the dissolution of two archetypical model nuclear glasses (namely, the International Simple Glass, ISG, and WVUTh-203) under conditions relevant to nuclear waste disposal (T = 90°C, p = 1 bar) as a function of pH. We find that the formation of silica and clay secondary phases is thermodynamically favored at low pH (pH < 10), whereas, in contrast, zeolite (analcime) and calcium–silicate–hydrate phases are favored at high pH (pH > 10.5). This suggests that thermodynamics (i.e., not solely kinetics) plays a key role in determining the range of solution pH wherein stage III corrosion may occur, i.e., when zeolite formation is favored.

Zhen-Wu, Bi Yun↗
DOE OSTI2024

Asynchronous GPU-based DEM solver embedded in commercial CFD software with polyhedral mesh support

A novel graphical processing unit-based discrete element method solver is introduced to improve stability, performance, and provide seamless integration into commercial or open-source computational fluid dynamics software. A key innovation is eliminating a need for network communication between solvers, which was previously required for cross-platform coupling. This is accomplished by a direct coupling method that employs dynamic-linked libraries. Furthermore, the solver optimizes memory usage by streamlining the particle-cell search algorithm by eliminating the cells' searching grid. This ensures the solver is compatible with a wide range of mesh types, providing high geometric flexibility. The approach simplifies the simulation process by directly incorporating computational fluid dynamics mesh information into the discrete element method solver. The performance analysis indicates about sixteen times boost in computational speed compared to benchmark central processing unit-based solvers. Finally, the solver's compatibility with polyhedral meshes, a vital advantage for complex geometries, is tested against a referenced study regarding the simulation of an immersed-tube fluidized bed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
NASA NTRS1981

Accuracy and stability of time-split finite-difference schemes

In a recently published work by Abarbanel and Gottlieb (1980), a new class of explicit time-split algorithms designed for application to the compressible Navier-Stokes equations was developed. These algorithms, which utilize locally-one-dimensional (LOD) spatial steps, were shown to possess stability characteristics superior to those of other time-split schemes. In the present work, the properties of an implicit LOD method, analogous to the Abarbanel-Gottlieb algorithm, are examined using the two-dimensional heat conduction equation as the test problem. Both temporal and spatial inconsistencies inherent in the scheme are identified, and a new consistent, implicit splitting approach is developed and applied to the linear Burgers' equation. The relationship between this new method and other time-split implicit schemes is explained and stability problems encountered with the method in three dimensions are discussed.

Dwoyer, D. L.↗
NASA NTRS2020

Flutter Analysis with Stabilized Finite Elements Based on the Linearized Frequency-Domain Approach

When designing and certifying aircraft, engineers must take into consideration aeroelastic effects such as flutter. Design and certification of a vehicle may require analysis of thousands of aeroelastic responses. Standard tools in the aerospace industry are based on linear aerodynamic models such as the doublet-lattice method, but these methods can be nonconservative in certain situations such as in the transonic regime. While computational fluid dynamics (CFD) is a higher fidelity alternative, the time-marching approach has a drastically increased computational cost compared to the linear aerodynamic methods. By taking advantage of the periodic nature of flutter, frequency-domain methods offer a more efficient alternative to time-marching CFD. In this work, a linearized frequency-domain method is implemented and verified in the stabilized finite-element solver in FUN3D. The linearized frequency-domain method is demonstrated and compared to other methods for traditional benchmark cases for computational aeroelasticity: the AGARD 445.6 wing, the Benchmark Supercritical Wing, and the Benchmark NACA 0012Wing.

Kevin E Jacobson↗
DOE OSTI2018

Environmental and Radiological Readiness of Fixatives, Foams, and Intumescent Coatings for D and D Applications - 18553

During D and D operations of legacy nuclear facilities, the ability to effectively stabilize contamination in large cavities is a significant challenge. For items that must be removed, such as gloveboxes and entry hoods, a method of simply filling the volume to stabilize any residual contamination after contamination efforts have concluded would be of great benefit, and further the As Low As Reasonably Achievable (ALARA) culture of the DOE complex. The development, testing, and characterization of commercial fixatives and foams for applicability towards fixating contamination provides a potential structural reinforcement and fire resiliency in legacy nuclear facility equipment. Much of the equipment, such as gloveboxes, shielded cells, and radiological hoods left over from nuclear processing leave large cavities. Filling these voids after decontamination efforts provides a means of shielding workers from excess radiation exposure while immobilizing residual contamination. As such, we look to continue the development of fixatives/intumescent coatings from the previous year and test commercially available polymer-based foam products for use in filling these cavities, providing a secondary level of protection and shielding during the D and D process This research is funded as part of the In-Situ Decommissioning and Technology Development and sponsored by DOE- Office of Environmental Management Technology Development. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1982

Finite-difference solution of the compressible stability eigenvalue problem

A compressible stability analysis computer code is developed. The code uses a matrix finite difference method for local eigenvalue solution when a good guess for the eigenvalue is available and is significantly more computationally efficient than the commonly used initial value approach. The local eigenvalue search procedure also results in eigenfunctions and, at little extra work, group velocities. A globally convergent eigenvalue procedure is also developed which may be used when no guess for the eigenvalue is available. The global problem is formulated in such a way that no unstable spurious modes appear so that the method is suitable for use in a black box stability code. Sample stability calculations are presented for the boundary layer profiles of a Laminar Flow Control (LFC) swept wing.

Malik, M. R.↗
NASA NTRSDate not supplied

Steady and Unsteady Simulations of Transonic Truss-BracedWing Aircraft for Flight Dynamic Stability Analysis

This paper presents steady and unsteady simulations of the Mach 0.8 and Mach 0.745Transonic Truss-Braced Wing (TTBW) aircrafts using the high-fidelity CFD solver FUN3D for the flight dynamic stability analysis. The steady-state stability derivatives with respect to the angle of attack, angle of sideslip, and airspeed are calculated with perturbations in the angle of attack, angle of sideslip, and Mach number, respectively. A series of unsteady CFD simulations conducted for the TTBW aircrafts in pitch oscillation at various reduced frequencies. The dynamic stability derivatives are estimated using a frequency domain estimation method. The results are then compared to the results obtained from the VSPAERO stability analysis.

CFD↗
DOE OSTI2020

Solving Coupled Cluster Equations by the Newton Krylov Method

We describe using the Newton Krylov method to solve the coupled cluster equation. The method uses a Krylov iterative method to compute the Newton correction to the approximate coupled cluster amplitude. The multiplication of the Jacobian with a vector, which is required in each step of a Krylov iterative method such as the Generalized Minimum Residual (GMRES) method, is carried out through a finite difference approximation, and requires an additional residual evaluation. The overall cost of the method is determined by the sum of the inner Krylov and outer Newton iterations. We discuss the termination criterion used for the inner iteration and show how to apply pre-conditioners to accelerate convergence. We will also examine the use of regularization technique to improve the stability of convergence and compare the method with the widely used direct inversion of iterative subspace (DIIS) methods through numerical examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1998

Verification of Space Station Secondary Power System Stability Using Design of Experiment

This paper describes analytical methods used in verification of large DC power systems with applications to the International Space Station (ISS). Large DC power systems contain many switching power converters with negative resistor characteristics. The ISS power system presents numerous challenges with respect to system stability such as complex sources and undefined loads. The Space Station program has developed impedance specifications for sources and loads. The overall approach to system stability consists of specific hardware requirements coupled with extensive system analysis and testing. Testing of large complex distributed power systems is not practical due to size and complexity of the system. Computer modeling has been extensively used to develop hardware specifications as well as to identify system configurations for lab testing. The statistical method of Design of Experiments (DoE) is used as an analysis tool for verification of these large systems. DOE reduces the number of computer runs which are necessary to analyze the performance of a complex power system consisting of hundreds of DC/DC converters. DoE also provides valuable information about the effect of changes in system parameters on the performance of the system. DoE provides information about various operating scenarios and identification of the ones with potential for instability. In this paper we will describe how we have used computer modeling to analyze a large DC power system. A brief description of DoE is given. Examples using applications of DoE to analysis and verification of the ISS power system are provided.

Karimi, Kamiar J.↗
NASA NTRS1977

Over-relaxation applied to the MacCormack finite-difference scheme

An over-relaxation procedure is applied to the MacCormack finite-difference scheme in order to reduce the computation time required to obtain a steady-state solution. The implementation of this acceleration procedure to an existing computer program using the regular MacCormack method is extremely simple and does not require additional storage. The over-relaxation procedure does not alter the steady-state solution, which is second-order accurate. The method is first applied to Burgers' equation. A stability condition and an expression for the increase in the rate of convergence are derived. The method is then applied to the calculation of the hypersonic viscous flow over a flat plate, using the complete Navier-Stokes equations, and the inviscid flow over a wedge. Reductions in computing time by factors of 3 and 1.5, respectively, are obtained by over-relaxation.

Desideri, J.-A.↗
NASA NTRS1986

On compactness of admissible parameter sets: Convergence and stability in inverse problems for distributed parameter systems

A series of numerical examples is reported and several algorithms compared for estimation of coefficients in differential equation models. Unconstrained, constrained and Tikhonov regularization methods are tested for their behavior with regard to both convergence (of approximation methods for the states and parameters) and stability (continuity of the estimates with respect to perturbations in the data or observed states).

Banks, H. T.↗
NASA NTRS1993

Implicit treatment of diffusion terms in lower-upper algorithms

A method is presented which allows diffusion terms to be treated implicitly in the lower-upper (LU) algorithm (which is a commonly used method for solving 'compressible' Euler and Navier-Stokes equations) so that the algorithm's good stability properties will not be impaired. The new method generalizes the concept of LU factorization from that associated with the sign of eigenvalues to that associated with backward- and forward-difference operators without regard to eigenvalues. The method is verified in a turbulent boundary layer study.

Shih, T. I.-P.↗