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NASA NTRS2000

Atomistic Method Applied to Computational Modeling of Surface Alloys

The formation of surface alloys is a growing research field that, in terms of the surface structure of multicomponent systems, defines the frontier both for experimental and theoretical techniques. Because of the impact that the formation of surface alloys has on surface properties, researchers need reliable methods to predict new surface alloys and to help interpret unknown structures. The structure of surface alloys and when, and even if, they form are largely unpredictable from the known properties of the participating elements. No unified theory or model to date can infer surface alloy structures from the constituents properties or their bulk alloy characteristics. In spite of these severe limitations, a growing catalogue of such systems has been developed during the last decade, and only recently are global theories being advanced to fully understand the phenomenon. None of the methods used in other areas of surface science can properly model even the already known cases. Aware of these limitations, the Computational Materials Group at the NASA Glenn Research Center at Lewis Field has developed a useful, computationally economical, and physically sound methodology to enable the systematic study of surface alloy formation in metals. This tool has been tested successfully on several known systems for which hard experimental evidence exists and has been used to predict ternary surface alloy formation (results to be published: Garces, J.E.; Bozzolo, G.; and Mosca, H.: Atomistic Modeling of Pd/Cu(100) Surface Alloy Formation. Surf. Sci., 2000 (in press); Mosca, H.; Garces J.E.; and Bozzolo, G.: Surface Ternary Alloys of (Cu,Au)/Ni(110). (Accepted for publication in Surf. Sci., 2000.); and Garces, J.E.; Bozzolo, G.; Mosca, H.; and Abel, P.: A New Approach for Atomistic Modeling of Pd/Cu(110) Surface Alloy Formation. (Submitted to Appl. Surf. Sci.)). Ternary alloy formation is a field yet to be fully explored experimentally. The computational tool, which is based on the BFS (Bozzolo, Ferrante, and Smith) method for the calculation of the energetics, consists of a small number of simple PCbased computer codes that deal with the different aspects of surface alloy formation. Two analysis modes are available within this package. The first mode provides an atom-by-atom description of real and virtual stages 1. during the process of surface alloying, based on the construction of catalogues of configurations where each configuration describes one possible atomic distribution. BFS analysis of this catalogue provides information on accessible states, possible ordering patterns, and details of island formation or film growth. More importantly, it provides insight into the evolution of the system. Software developed by the Computational Materials Group allows for the study of an arbitrary number of elements forming surface alloys, including an arbitrary number of surface atomic layers. The second mode involves large-scale temperature-dependent computer 2. simulations that use the BFS method for the energetics and provide information on the dynamic processes during surface alloying. These simulations require the implementation of Monte-Carlo-based codes with high efficiency within current workstation environments. This methodology capitalizes on the advantages of the BFS method: there are no restrictions on the number or type of elements or on the type of crystallographic structure considered. This removes any restrictions in the definition of the configuration catalogues used in the analytical calculations, thus allowing for the study of arbitrary ordering patterns, ultimately leading to the actual surface alloy structure. Moreover, the Monte Carlo numerical technique used for the large-scale simulations allows for a detailed visualization of the simulated process, the main advantage of this type of analysis being the ability to understand the underlying features that drive these processes. Because of the simplicity of the BFS method for e energetics used in these calculations, a detailed atom-by-atom analysis can be performed at any point in the simulation, providing necessary insight on the details of the process. The main objective of this research program is to develop a tool to guide experimenters in understanding and interpreting often unexpected results in alloy formation experiments. By reducing the computational effort without losing physical accuracy, we expect that powerful simulation tools will be developed in the immediate future, which will allow material scientists to easily visualize and analyze processes at a level not achievable experimentally.

Bozzolo, Guillermo H.↗

DOE OSTI2020

Computationally aided, entropy-driven synthesis of highly efficient and durable multi-elemental alloy catalysts

Multi-elemental alloy nanoparticles (MEA-NPs) hold great promise for catalyst discovery in a virtually unlimited compositional space. However, rational and controllable synthesize of these intrinsically complex structures remains a challenge. Here, we report the computationally aided, entropy-driven design and synthesis of highly efficient and durable catalyst MEA-NPs. The computational strategy includes prescreening of millions of compositions, prediction of alloy formation by density functional theory calculations, and examination of structural stability by a hybrid Monte Carlo and molecular dynamics method. Selected compositions can be efficiently and rapidly synthesized at high temperature (e.g., 1500 K, 0.5 s) with excellent thermal stability. We applied these MEA-NPs for catalytic NH 3 decomposition and observed outstanding performance due to the synergistic effect of multi-elemental mixing, their small size, and the alloy phase. We anticipate that the computationally aided rational design and rapid synthesis of MEA-NPs are broadly applicable for various catalytic reactions and will accelerate material discovery.

36 MATERIALS SCIENCE↗

NASA NTRS1991

A method for the geometrically nonlinear analysis of compressively loaded prismatic composite structures

A method was developed for the geometrically nonlinear analysis of the static response of thin-walled stiffened composite structures loaded in uniaxial or biaxial compression. The method is applicable to arbitrary prismatic configurations composed of linked plate strips, such as stiffened panels and thin-walled columns. The longitudinal ends of the structure are assumed to be simply supported, and geometric shape imperfections can be modeled. The method can predict the nonlinear phenomena of postbuckling strength and imperfection sensitivity which are exhibited by some buckling-dominated structures. The method is computer-based and is semi-analytic in nature, making it computationally economical in comparison to finite element methods. The method uses a perturbation approach based on the use of a series of buckling mode shapes to represent displacement contributions associated with nonlinear response. Displacement contributions which are of second order in the model amplitudes are incorported in addition to the buckling mode shapes. The principle of virtual work is applied using a finite basis of buckling modes, and terms through the third order in the model amplitudes are retained. A set of cubic nonlinear algebraic equations are obtained, from which approximate equilibrium solutions are determined. Buckling mode shapes for the general class of structure are obtained using the VIPASA analysis code within the PASCO stiffened-panel design code. Thus, subject to some additional restrictions in loading and plate anisotropy, structures which can be modeled with respect to buckling behavior by VIPASA can be analyzed with respect to nonlinear response using the new method. Results obtained using the method are compared with both experimental and analytical results in the literature. The configurations investigated include several different unstiffened and blade-stiffening panel configurations, featuring both homogeneous, isotropic materials, and laminated composite material.

Stoll, Frederick↗

NASA NTRS1976

Nonlinear Equations of Motion for Cantilever Rotor Blades in Hover with Pitch Link Flexibility, Twist, Precone, Droop, Sweep, Torque Offset, and Blade Root Offset

Nonlinear equations of motion for a cantilever rotor blade are derived for the hovering flight condition. The blade is assumed to have twist, precone, droop, sweep, torque offset and blade root offset, and the elastic axis and the axes of center of mass, tension, and aerodynamic center coincident at the quarter chord. The blade is cantilevered in bending, but has a torsional root spring to simulate pitch link flexibility. Aerodynamic forces acting on the blade are derived from strip theory based on quasi-steady two-dimensional airfoil theory. The equations are hybrid, consisting of one integro-differential equation for root torsion and three integro-partial differential equations for flatwise and chordwise bending and elastic torsion. The equations are specialized for a uniform blade and reduced to nonlinear ordinary differential equations by Galerkin's method. They are linearized for small perturbation motions about the equilibrium operating condition. Modal analysis leads to formulation of a standard eigenvalue problem where the elements of the stability matrix depend on the solution of the equilibrium equations. Two different forms of the root torsion equation are derived that yield virtually identical numerical results. This provides a reasonable check for the accuracy of the equations.

Hodges, D. H.↗

NASA NTRS1989

Application of the p-version of the finite-element method to global-local problems

A brief survey is given of some recent developments in finite-element analysis technology which bear upon the three main research areas under consideration in this workshop: (1) analysis methods; (2) software testing and quality assurance; and (3) parallel processing. The variational principle incorporated in a finite-element computer program, together with a particular set of input data, determines the exact solution corresponding to that input data. Most finite-element analysis computer programs are based on the principle of virtual work. In the following, researchers consider only programs based on the principle of virtual work and denote the exact displacement vector field corresponding to some specific set of input data by vector u(EX). The exact solution vector u(EX) is independent of the design of the mesh or the choice of elements. Except for very simple problems, or specially constructed test problems, vector u(EX) is not known. Researchers perform a finite-element analysis (or any other numerical analysis) because they wish to make conclusions concerning the response of a physical system to certain imposed conditions, as if vector u(EX) were known.

Szabo, Barna A.↗

DOE OSTI2020

Determining Multi-Component Phase Diagrams with Desired Characteristics Using Active Learning

Herein, we demonstrate how to predict and experimentally validate phase diagrams for multi-component systems from a high-dimensional virtual space of all possible phase diagrams involving several elements based on small existing experimental data. The experimental data for bulk phases for known systems represents a sampling from this space, and screening the space allows multi-component phase diagrams with given design criteria to be built. This approach uses machine learning methods to predict phase diagrams and Bayesian experimental design to minimize experiments for refinement and validation, all within an active learning loop. The approach is proven by predicting and synthesizing the ferroelectric ceramic system (1-ω)(Ba 0.61 Ca 0.28 Sr 0.11 TiO 3 )-ω(BaTi 0.888 Zr 0.0616 Sn 0.0028 Hf 0.0476 O 3 ) with a relatively high transition temperature and triple point, as well as the NiTi-based pseudo-binary phase diagram (1-ω)(Ti 0.309 Ni 0.485 Hf 0.20 Zr 0.006 )-ω(Ti 0.309 Ni 0.485 Hf 0.07 Zr 0.068 Nb 0.068 ) designed for high transition temperature (ω ≤ 1). Each phase diagram is validated and optimized through only three new experiments. The complexity of these compounds is beyond the reach of today’s computational methods.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Decoupler pylon - A simple, effective wing/store flutter suppressor

As an alternative to alleviating wing/store flutter by conventional passive methods or by more advanced active control methods, a quasi-passive concept, referred to as the decoupler pylon, is investigated which combines desirable features of both methods. Passive soft-spring/damper elements are used to decouple wing modes from store pitch modes, and a low-power control system maintains store alignment under changing mean loads. It is shown by analysis and wind tunnel tests that the decoupler pylon provides substantial increase in flutter speed and makes flutter virtually insensitive to inertia and center-of-gravity location of the store.

Reed, W. H.↗

NASA NTRS1990

Derivatives of buckling loads and vibration frequencies with respect to stiffness and initial strain parameters

A uniform variational approach to sensitivity analysis of vibration frequencies and bifurcation loads of nonlinear structures is developed. Two methods of calculating the sensitivities of bifurcation buckling loads and vibration frequencies of nonlinear structures, with respect to stiffness and initial strain parameters, are presented. A direct method requires calculation of derivatives of the prebuckling state with respect to these parameters. An adjoint method bypasses the need for these derivatives by using instead the strain field associated with the second-order postbuckling state. An operator notation is used and the derivation is based on the principle of virtual work. The derivative computations are easily implemented in structural analysis programs. This is demonstrated by examples using a general purpose, finite element program and a shell-of-revolution program.

Haftka, Raphael T.↗

DOE OSTI2021

Convection in Scaled Turbine Internal Cooling Passages With Additive Manufacturing Roughness

Abstract Additive manufacturing processes, such as direct metal laser sintering (DMLS), enable the creation of novel turbine cooling internal passages and systems. However, the DMLS method produces a significant and unique surface roughness. Previous work in scaled passages analyzed pressure losses and friction factors associated with the rough surfaces, as well as investigated the velocity profiles and turbulent flow characteristics within the passage. In this study, the heat transfer characteristics of scaled additively manufactured surfaces were measured using infrared (IR) thermography. Roughness panels were CNC machined from plates of aluminum 6061 to create near isothermal roughness elements when heated. Fluid resistance differences between the aluminum roughness panels and roughness panels constructed from ABS plastic using the same roughness patterns from McClain et al. (2020, “Flow in a Simulated Turbine Blade Cooling Channel With Spatially Varying Roughness Caused by Additive Manufacturing Orientation,” ASME Turbo Expo 2020, Turbomachinery Technical Conference and Exposition, Virtual Conference, Sept. 21–25, GT2020-16069) were investigated. Finally, the overall thermal performance enhancements and friction losses were assessed through the calculation of surface averaged “global thermal performance” ratios. The global thermal performance characterizations indicate results in-line with those found for traditional commercial roughness and slightly below traditional internal passage convection enhancement methods such as swirl chambers, dimples, and ribs. The passages investigated in this study do not include compressibility effects or the long-wavelength artifacts and channel geometric deviations observed by Wildgoose et al. (2020, “Impact of Additive Manufacturing on Internal Cooling Channels with Varying Diameters and Build Directions,” ASME Turbo Expo 2020, Turbomachinery Technical Conference and Exposition, Virtual Conference, Sept. 21–25, GT2020-15049). However, the results of this study indicate that, based on the roughness augmentation alone, artificial convective cooling enhancers such as turbulators or dimples may still be required for additively manufactured turbine component cooling.

Engineering↗

NASA NTRS1989

Environmental concept for engineering software on MIMD computers

The issues related to developing an environment in which engineering systems can be implemented on MIMD machines are discussed. The problem is presented in terms of implementing the finite element method under such an environment. However, neither the concepts nor the prototype implementation environment are limited to this application. The topics discussed include: the ability to schedule and synchronize tasks efficiently; granularity of tasks; load balancing; and the use of a high level language to specify parallel constructs, manage data, and achieve portability. The objective of developing a virtual machine concept which incorporates solutions to the above issues leads to a design that can be mapped onto loosely coupled, tightly coupled, and hybrid systems.

Lopez, L. A.↗

DOE OSTI2024

Micro–macro finite element modeling method for rub response in abradable coating materials

Gas turbine engines experience “rub” when the rotating blades come in contact with a static abradable coating. This results in extreme strain rates and dynamics inside a high-temperature/high-pressure environment. Current rub models are phenomenological and do not reflect the underlying microstructures, thus limiting their prediction accuracy. In this work, a microstructure-informed, reduced order modeling framework is introduced for simulating abradable coating “rub" behavior. This framework comprises a microscale model constructed based on digitized abradable microstructure and explicitly simulates the mechanical behavior of each constituent phases and their interactions. After calibration and validation with experiment data, the calibrated microscale model is used to generate data across a vast range of applied strain rates and temperature with various load paths. Then, the virtually generated data are used to fit the macroscopic-reduced order model, which enables fast component scale rub simulation without compromising the integrity of the complex material behavior. In conclusion, the proposed effort will address the technical challenge of predicting abradable material behavior during rub through the application of multiscale modeling from microstructure to engines behavior, effectively reducing the development costs and time of new abradable material for better “rub” properties.

36 MATERIALS SCIENCE↗

NASA NTRS1973

Ultraminiature X-ray fluorescence spectrometer for in-situ geochemical analysis on Mars.

A spectrometer based upon the X-ray fluorescence method of elemental analysis has been developed in an ultraminiature, rugged form suitable for a spacecraft mission to Mars. The instrument employs two radioisotope sources (Fe-55 and Cd-109) which irradiate adjacent areas on a regolith sample. Fluorescent X rays emitted by the sample are detected by four thin-window proportional counters. Using pulse-height discrimination, the energy spectra are determined. Virtually all elements above sodium in the periodic table are detected if present at sufficient levels. Minimum detection limits range from 30 ppm to 2% depending upon the element and the matrix. For most elements, they are below 0.5%. Accuracies also depend upon the matrix, but are generally better than plus or minus 0.5% for all elements of atomic number greater than 14. Elements below sodium are also detected, but as a single group. Ambiguities of identification of the elements producing the observed spectra are minimal.

Clark, B. C.↗

NASA NTRS2010

Charge-Spot Model for Electrostatic Forces in Simulation of Fine Particulates

The charge-spot technique for modeling the static electric forces acting between charged fine particles entails treating electric charges on individual particles as small sets of discrete point charges, located near their surfaces. This is in contrast to existing models, which assume a single charge per particle. The charge-spot technique more accurately describes the forces, torques, and moments that act on triboelectrically charged particles, especially image-charge forces acting near conducting surfaces. The discrete element method (DEM) simulation uses a truncation range to limit the number of near-neighbor charge spots via a shifted and truncated potential Coulomb interaction. The model can be readily adapted to account for induced dipoles in uncharged particles (and thus dielectrophoretic forces) by allowing two charge spots of opposite signs to be created in response to an external electric field. To account for virtual overlap during contacts, the model can be set to automatically scale down the effective charge in proportion to the amount of virtual overlap of the charge spots. This can be accomplished by mimicking the behavior of two real overlapping spherical charge clouds, or with other approximate forms. The charge-spot method much more closely resembles real non-uniform surface charge distributions that result from tribocharging than simpler approaches, which just assign a single total charge to a particle. With the charge-spot model, a single particle may have a zero net charge, but still have both positive and negative charge spots, which could produce substantial forces on the particle when it is close to other charges, when it is in an external electric field, or when near a conducting surface. Since the charge-spot model can contain any number of charges per particle, can be used with only one or two charge spots per particle for simulating charging from solar wind bombardment, or with several charge spots for simulating triboelectric charging. Adhesive image-charge forces acting on charged particles touching conducting surfaces can be up to 50 times stronger if the charge is located in discrete spots on the particle surface instead of being distributed uniformly over the surface of the particle, as is assumed by most other models. Besides being useful in modeling particulates in space and distant objects, this modeling technique is useful for electrophotography (used in copiers) and in simulating the effects of static charge in the pulmonary delivery of fine dry powders.

Walton, Otis R.↗

NASA NTRS2007

A Semi-Analytical Method for Determining the Energy Release Rate of Cracks in Adhesively-Bonded Single-Lap Composite Joints

A semi-analytical method for determining the strain energy release rate due to a prescribed interface crack in an adhesively-bonded, single-lap composite joint subjected to axial tension is presented. The field equations in terms of displacements within the joint are formulated by using first-order shear deformable, laminated plate theory together with kinematic relations and force equilibrium conditions. The stress distributions for the adherends and adhesive are determined after the appropriate boundary and loading conditions are applied and the equations for the field displacements are solved. Based on the adhesive stress distributions, the forces at the crack tip are obtained and the strain energy release rate of the crack is determined by using the virtual crack closure technique (VCCT). Additionally, the test specimen geometry from both the ASTM D3165 and D1002 test standards are utilized during the derivation of the field equations in order to correlate analytical models with future test results. The system of second-order differential field equations is solved to provide the adherend and adhesive stress response using the symbolic computation tool, Maple 9. Finite element analyses using J-integral as well as VCCT were performed to verify the developed analytical model. The finite element analyses were conducted using the commercial finite element analysis software ABAQUS. The results determined using the analytical method correlated well with the results from the finite element analyses.

Yang, Charles↗

NASA NTRS1982

Application of the Hughes-LIU algorithm to the 2-dimensional heat equation

An implicit explicit algorithm for the solution of transient problems in structural dynamics is described. The method involved dividing the finite elements into implicit and explicit groups while automatically satisfying the conditions. This algorithm is applied to the solution of the linear, transient, two dimensional heat equation subject to an initial condition derived from the soluton of a steady state problem over an L-shaped region made up of a good conductor and an insulating material. Using the IIT/PRIME computer with virtual memory, a FORTRAN computer program code was developed to make accuracy, stability, and cost comparisons among the fully explicit Euler, the Hughes-Liu, and the fully implicit Crank-Nicholson algorithms. The Hughes-Liu claim that the explicit group governs the stability of the entire region while maintaining the unconditional stability of the implicit group is illustrated.

Malkus, D. S.↗

NASA NTRS1990

ZIP3D: An elastic and elastic-plastic finite-element analysis program for cracked bodies

ZIP3D is an elastic and an elastic-plastic finite element program to analyze cracks in three dimensional solids. The program may also be used to analyze uncracked bodies or multi-body problems involving contacting surfaces. For crack problems, the program has several unique features including the calculation of mixed-mode strain energy release rates using the three dimensional virtual crack closure technique, the calculation of the J integral using the equivalent domain integral method, the capability to extend the crack front under monotonic or cyclic loading, and the capability to close or open the crack surfaces during cyclic loading. The theories behind the various aspects of the program are explained briefly. Line-by-line data preparation is presented. Input data and results for an elastic analysis of a surface crack in a plate and for an elastic-plastic analysis of a single-edge-crack-tension specimen are also presented.

Shivakumar, K. N.↗

NASA NTRS1981

Dynamic stability of a rotor blade using finite element analysis

The aeroelastic stability of flap bending, lead-lag bending, and torsion of a helicopter rotor blade in hover is examined using a finite element formulation based on the principle of virtual work. Quasi-steady two-dimensional airfoil theory is used to obtain the aerodynamic loads. The rotor blade is discretized into beam elements, each with ten modal degrees of freedom. The resulting nonlinear equations of motion are solved for steady-state blade deflections through an iterative procedure. The flutter solution is calculated assuming blade motion to be a small perturbation about the steady solution. The normal mode method based on the coupled rotating natural modes about the steady deflections is used to reduce the number of equations in the flutter eigenanalysis. Results are presented for hingeless and articulated rotor blade configurations.

Sivaneri, N. T.↗

NASA NTRS1993

Vibration of thermally buckled composite plates with initial deflections using triangular elements

A consistent finite element formulation is presented for the analysis of thermal postbuckling and free vibration of thermally buckled thin, laminated composite plates subjected to large temperature change. The influence of moderately large initial imperfections in deflection on the thermal postbuckling deflection and the vibration characteristics of the buckled plate is also investigated. The finite element equations of motion are derived from the principle of virtual work. These equations can be mathematically separated into two sets and solved in sequence. The first set of equations yields the particular solution of static thermal postbuckling deflection, and the second set of equations gives the homogeneous solution of vibration characteristics on the buckled plate. The first set of static equations is solved by using Newton-Raphson iteration method. The tangent stiffness matrix in the final iteration is equal to the total stiffness matrix of the second set of dynamic equations. This feature saves tremendous computation time in comparing with using the conventional approach. The influence of lamination angle, temperature distribution, plate planform of arbitrary shape, and boundary support conditions on postbuckling and vibration behavior are investigated.

Zhou, R. C.↗