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All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Atomistic Modeling of Surface and Bulk Properties of Cu, Pd and the Cu-Pd System

The BFS (Bozzolo-Ferrante-Smith) method for alloys is applied to the study of the Cu-Pd system. A variety of issues are analyzed and discussed, including the properties of pure Cu or Pd crystals (surface energies, surface relaxations), Pd/Cu and Cu/Pd surface alloys, segregation of Pd (or Cu) in Cu (or Pd), concentration dependence of the lattice parameter of the high temperature fcc CuPd solid solution, the formation and properties of low temperature ordered phases, and order-disorder transition temperatures. Emphasis is made on the ability of the method to describe these properties on the basis of a minimum set of BFS universal parameters that uniquely characterize the Cu-Pd system.

Bozzolo, Guillermo↗
NASA NTRS2002

Growth of Pt/Cu(100): An Atomistic Modeling Comparison with the Pd/Cu(100) Surface Alloy

The Bozzolo, Ferrante, and Smith (BFS) method for alloys is applied to the study of Pt deposition on Cu(100). The formation of a Cu-Pt surface alloy is discussed within the framework of previous results for Pd/Cu(100). In spite of the fact that both Pd and Pt share the same basic behavior when deposited on Cu, it is seen that subtle differences become responsible for the differences in growth observed at higher cover-ages. In agreement with experiment, all the main features of Pt/Cu(100) and Pd/Cu(100) are obtained by means of a simple modeling scheme, and explained in terms of a few basic ingredients that emerge from the BFS analysis.

Demarco, Gustavo↗
NASA NTRS2002

Experimental Verification of the Theoretical Prediction of the Phase Structure of a Ni-Al-Ti-Cr-Cu Alloy

The Bozzolo-Ferrante-Smith (BFS) method for alloys was applied to the study of NiAl-based materials to assess the effect of alloying additions on structure. Ternary, quaternary and even pentalloys based on NiAl with additions of Ti, Cr and Cu were studied and experimental verification of the theoretical predictions including the phase structure of a Ni-Al-Ti-Cr-Cu alloy is presented. Two approaches were used, Monte Carlo simulations to determine low energy structures, and analytical calculations of the energy of high symmetry configurations which give physical insight into preferred structures. The energetics for site occupancy in ternary and quaternary systems were calculated leading to an indirect determination of solubility limits at 0 K. Precipitate formation with information concerning structure and lattice parameter were also 'observed' computationally and the general characteristics of a Ni-Al-Ti-Cr-Cu alloy were correctly predicted. The results indicate that the BFS method for alloys can be a useful tool for alloy design and can be used to complement experimental alloy design programs.

Wilson, A.↗
NASA NTRS2005

New Theoretical Technique for Alloy Design

During the last 2 years, there has been a breakthrough in alloy design at the NASA Lewis Research Center. A new semi-empirical theoretical technique for alloys, the BFS Theory (Bozzolo, Ferrante, and Smith), has been used to design alloys on a computer. BFS was used, along with Monte Carlo techniques, to predict the phases of ternary alloys of NiAl with Ti or Cr additions. High concentrations of each additive were used to demonstrate the resulting structures.

Ferrante, John↗
NASA NTRS2002

Atomistic Modeling of Semiconductors: Si, C, and 3C-SiC

An ongoing task of the Computational Materials Group (CMG) at the NASA Glenn Research Center is to enhance the role of atomistic simulations based on quantum-approximate methods in the study of new materials and their properties. One of the main goals of the activity continues to be breaching limitations that arise from the natural balance between accuracy, range of application, and computational simplicity. Whether that balance can be maintained while breaking new ground depends on the methods available with a minimum of constraints and limitations for the study of the energetics of arbitrary systems. The main tool used in CMG research, the Bozzolo- Ferrante-Smith (BFS) method for alloys, has no inherent constraint in its formulation, a feature that has allowed for successful research on various topics. In this article, we report on the latest development of the CMG program, namely, the extension and application of the BFS method to compound semiconductors, a departure from our previous research based primarily on metallic alloys.

Bozzolo, Guillermo↗
NASA NTRS2003

Heats of Segregation of BCC Metals Using Ab Initio and Quantum Approximate Methods

Many multicomponent alloys exhibit surface segregation, in which the composition at or near a surface may be substantially different from that of the bulk. A number of phenomenological explanations for this tendency have been suggested, involving, among other things, differences among the components' surface energies, molar volumes, and heats of solution. From a theoretical standpoint, the complexity of the problem has precluded a simple, unified explanation, thus preventing the development of computational tools that would enable the identification of the driving mechanisms for segregation. In that context, we investigate the problem of surface segregation in a variety of bcc metal alloys by computing dilute-limit heats of segregation using both the quantum-approximate energy method of Bozzolo, Ferrante and Smith (BFS), and all-electron density functional theory. In addition, the composition dependence of the heats of segregation is investigated using a BFS-based Monte Carlo procedure, and, for selected cases of interest, density functional calculations. Results are discussed in the context of a simple picture that describes segregation behavior as the result of a competition between size mismatch and alloying effects

Good, Brian↗
NASA NTRS2021

The GF Convection Parameterization: Recent Developments, Extensions, and Applications

Recent developments and options in the GF (Grell and Freitas, 2014, Freitas et al.,2018) convection parameterization are presented. The parameterization has been expanded to atrimodal spectral size to simulate three convection modes: shallow, congestus and deep. Incontrast to usual entrainment/detrainment assumptions, we assume that Beta Functions (BFs),commonly applied to represent Probability Density Functions (PDF’s), can be used tocharacterize the vertical mass flux profiles for the three modes, and use the BFs to deriveentrainment and detrainment rates. We also added a new closure for non-equilibrium convectionthat improved the simulation of the diurnal cycle of convection, with a better representation ofthe transition from shallow to deep convection regimes over land. The transport of chemicalconstituents (including wet deposition) can be treated inside the GF scheme. The tracer transportis handled in flux form and is mass conserving. Finally, the cloud microphysics has beenextended to include the ice phase to simulate the conversion from liquid water to ice in updraftswith resulting additional heat release and the melting from snow to rain.

Saulo R De Freitas↗
NASA NTRS1984

Results of the 1983 NASA/JPL balloon flight solar cell calibration program

The 1983 solar cell calibration balloon flight was successfully completed and met all objectives of the program. Thirty-four modules were carried to an altitude of 36.0 kilometers. The calibrated cells can now be used as reference standards in simulator testing of cells and arrays. Cell calibration data are tabulated as well as the repeatability of standard solar cell BFS-17A (35 flights over a 21-year period).

Downing, R. G.↗
NASA NTRS1988

An investigation of new methods for estimating parameter sensitivities

Parameter sensitivity is defined as the estimation of changes in the modeling functions and the design variables due to small changes in the fixed parameters of the formulation. There are currently several methods for estimating parameter sensitivities requiring either difficult to obtain second order information, or do not return reliable estimates for the derivatives. Additionally, all the methods assume that the set of active constraints does not change in a neighborhood of the estimation point. If the active set does in fact change, than any extrapolations based on these derivatives may be in error. The objective here is to investigate more efficient new methods for estimating parameter sensitivities when the active set changes. The new method is based on the recursive quadratic programming (RQP) method and in conjunction a differencing formula to produce estimates of the sensitivities. This is compared to existing methods and is shown to be very competitive in terms of the number of function evaluations required. In terms of accuracy, the method is shown to be equivalent to a modified version of the Kuhn-Tucker method, where the Hessian of the Lagrangian is estimated using the BFS method employed by the RPQ algorithm. Inital testing on a test set with known sensitivities demonstrates that the method can accurately calculate the parameter sensitivity. To handle changes in the active set, a deflection algorithm is proposed for those cases where the new set of active constraints remains linearly independent. For those cases where dependencies occur, a directional derivative is proposed. A few simple examples are included for the algorithm, but extensive testing has not yet been performed.

Beltracchi, Todd J.↗
NASA NTRS1989

An investigation of new methods for estimating parameter sensitivities

The method proposed for estimating sensitivity derivatives is based on the Recursive Quadratic Programming (RQP) method and in conjunction a differencing formula to produce estimates of the sensitivities. This method is compared to existing methods and is shown to be very competitive in terms of the number of function evaluations required. In terms of accuracy, the method is shown to be equivalent to a modified version of the Kuhn-Tucker method, where the Hessian of the Lagrangian is estimated using the BFS method employed by the RQP algorithm. Initial testing on a test set with known sensitivities demonstrates that the method can accurately calculate the parameter sensitivity.

Beltracchi, Todd J.↗
NASA NTRS1993

Heat of segregation of single substitutional impurities

The method of Bozzolo, Ferrante and Smith (BFS) is applied for the calculation of the heat of segregation of single substitutional impurities in fcc metals. A simple equation for predicting the heat of segregation is derived for the rigid case (no atomic relaxations). The results of including atomic relaxation using a Monte Carlo method are also presented and the results compared with a number of experimental and theoretical results.

Bozzolo, Guillermo↗
NASA NTRS1993

Multilayer relaxation and surface structure of ordered alloys

Using BFS, a new semiempirical method for alloys, we study the surface structure of fcc ordered binary alloys in the Ll(sub 2) structure (Ni3Al and Cu3Au). We show that the surface energy is lowest for the mixed composition truncation of the low-index faces of such systems. Also, we present results for the interlayer relaxations for planes close to the surface, revealing different relaxations for atoms of different species producing a rippled surface layer.

Kobistek, Robert J.↗
NASA NTRS1995

Bulk Properties of Ni3Al(gamma') With Cu and Au Additions

The BFS method for alloys is applied to the study of 200 alloys obtained from adding Cu and Au impurities to a Ni3Al matrix. We analyze the trends in the bulk properties of these alloys (heat of formation, lattice parameter, and bulk modulus) and detect specific alloy compositions for which these quantities have particular values. A detailed analysis of the atomic interactions that lead to the preferred ordering patterns is presented.

Bozzolo, Guillermo↗
NASA NTRS1994

Composition Dependence of Bulk Alloy Properties

We introduce an approximate expression for the direct calculation of properties of alloys in terms of the pure components. This rule can be obtained as a particular case from the Bozzolo-Ferrante-Smith (BFS) method, a recently developed semiempirical method for alloys. In particular, we examine the application of this rule to several examples of the concentration dependence of the lattice parameter of binary and ternary alloys.

Bozzolo, Guillermo↗
NASA NTRS1997

Computational Modeling Method for Superalloys

Computer modeling based on theoretical quantum techniques has been largely inefficient due to limitations on the methods or the computer needs associated with such calculations, thus perpetuating the notion that little help can be expected from computer simulations for the atomistic design of new materials. In a major effort to overcome these limitations and to provide a tool for efficiently assisting in the development of new alloys, we developed the BFS method for alloys, which together with the experimental results from previous and current research that validate its use for large-scale simulations, provide the ideal grounds for developing a computationally economical and physically sound procedure for supplementing the experimental work at great cost and time savings.

Bozzolo, Guillermo↗
NASA NTRS1997

Final Report

As an ongoing project, the original proposal of implementing BFS (Bozzolo-Ferrante-Smith methods) to the process of alloy design was satisfied beyond the original expectations, as the project evolved from the original goal of backing the experimental results with theoretical and computational evidence, to the point where theoretical predictions lead the way for further experimental studies. For the first time, computer simulations were used to predict the phase stability of many component systems (four and five elements), which are currently being developed and analyzed experimentally. Similar progress was made in the area of surface structure analysis via computer simulations.

Bozzolo, Guillermo↗
NASA NTRS1999

Surface Segregation in Multicomponent Systems: Modeling of Surface Alloys and Alloy Surfaces

The study of surface segregation, although of great technological importance, has been largely restricted to experimental work due to limitations associated with theoretical methods. However, recent improvements in both first-particle and semi-empirical methods are opening, the doors to an array of new possibilities for surface scientists. We apply one of these techniques, the Bozzolo, Ferrante and Smith (BFS) method for alloys, which is particularly suitable for complex systems, to several aspects of the computational modeling of surfaces and segregation, including alloy surface segregation, structure and composition of alloy surfaces, and the formation of surface alloys. We conclude with the study of complex NiAl-based binary, ternary and quaternary thin films (with Ti, Cr and Cu additions to NiAl). Differences and similarities between bulk and surface compositions are discussed, illustrated by the results of Monte Carlo simulations. For some binary and ternary cases, the theoretical predictions are compared to experimental results, highlighting the accuracy and value of this developing theoretical tool.

Bozzolo, Guillermo↗
NASA NTRS2000

Surface Segregation in Ternary Alloys

Surface segregation profiles of binary (Cu-Ni, Au-Ni, Cu-Au) and ternary (Cu-Au-Ni) alloys are determined via Monte Carlo-Metropolis computer simulations using the BFS method for alloys for the calculation of the energetics. The behavior of Cu or Au in Ni is contrasted with their behavior when both are present. The interaction between Cu and Au and its effect on the segregation profiles for Cu-Au-Ni alloys is discussed.

Good, Brian↗