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NASA NTRSDate not supplied

Effects of Communication Modality on Pilot-Controller Coordination during a Simulated m:N Operation

The last decade or so has seen growing interest in new control paradigms and concepts of operation for uncrewed aircraft systems (UAS) in which multiple aircraft are piloted remotely by a single or relatively small number of people. Referred to as “one-to-many” and “many-to- many” (alternatively, “multi-operator, multi-vehicle”)—and frequently expressed as the corresponding ratios, 1:N and m:N—such novel configurations of aircraft and the people who manage them are seen as critical to the path to future operations involving UAS. Examples of industry domains interested in these control paradigms are small package delivery services utilizing small UAS and passenger-carrying, short-range “Urban Air Mobility” (UAM) operations. Stakeholders in such operations have identified communication and coordination of flight activity with air traffic controllers (ATC) as a barrier to operations. In contrast to present-day flight operations, in which a pilot communicates with one ATC on one radio frequency for one aircraft, multi-vehicle operations potentially entail a significant increase in pilot task load for management of comms. New concepts, such as UAS Service Suppliers (USSs) and Providers of Services to UAM (PSUs), have been proposed to address the known bottleneck for Air Traffic Management (ATM) presented by multi-vehicle operations. While progress has been steadily made over years developing USSs and PSUs, it is generally expected that initial UAM operations will rely on traditional voice-over-radio communication with ATC for purposes of ATM. The current study was a human-in-the-loop simulation that had participants, each possessing a Private Pilot License, act as the ground-based pilot-in- command for multiple vehicles in a hypothetical UAM service in the San Francisco Bay Area. The experiment utilized a 2-by-3, within-subjects design in which the pilot’s Vehicle Load (4 vs. 12) and Comm System (Voice, Datalink, and a Hybrid) were manipulated. The task given to pilots was to use the Comm System to coordinate flight activity for all aircraft with appropriate controllers, having to obtain departure and arrival clearances at “vertiport” facilities and transition clearances for any intermediate airspaces along the route. Pilots were additionally responsible for compliance with vectoring instructions issued by ATC. Subjective workload questionnaires (NASA-TLX) were administered following each experimental trial. Screen recordings of the pilot’s Ground Control Station (GCS) and audio recordings of trials were subsequently coded to obtain performance metrics: response times and error rates. Presented in this paper are results related to pilot responses to vectoring instructions issued by ATC. Workload was found to be significantly higher in the 12-Vehicle condition compared to the 4-Vehicle condition, nearly maxing out the NASA-TLX overall workload scale. There was no significant difference made by the Comm System on workload ratings. Pilots’ response times to communications were fastest in the Voice condition, although overall “service time” for compliance was shorter in Datalink and Hybrid conditions in most cases. Errors by pilots were frequent in both Vehicle Load conditions, most perniciously when using the Voice system. The results of this study suggest tradeoffs in advantages and disadvantages of the three comm systems. Recommendations for communication system design are provided taking the tradeoffs into account.

Garrett G Sadler↗
NASA NTRSDate not supplied

Effects of Communication Modality on Pilot-Controller Coordination during a Simulated m:N Operation

The last decade or so has seen growing interest in new control paradigms and concepts of operation for uncrewed aircraft systems (UAS) in which multiple aircraft are piloted remotely by a single or relatively small number of people. Referred to as “one-to-many” and “many-to- many” (alternatively, “multi-operator, multi-vehicle”)—and frequently expressed as the corresponding ratios, 1:N and m:N—such novel configurations of aircraft and the people who manage them are seen as critical to the path to future operations involving UAS. Examples of industry domains interested in these control paradigms are small package delivery services utilizing small UAS and passenger-carrying, short-range “Urban Air Mobility” (UAM) operations. Stakeholders in such operations have identified communication and coordination of flight activity with air traffic controllers (ATC) as a barrier to operations. In contrast to present-day flight operations, in which a pilot communicates with one ATC on one radio frequency for one aircraft, multi-vehicle operations potentially entail a significant increase in pilot task load for management of comms. New concepts, such as UAS Service Suppliers (USSs) and Providers of Services to UAM (PSUs), have been proposed to address the known bottleneck for Air Traffic Management (ATM) presented by multi-vehicle operations. While progress has been steadily made over years developing USSs and PSUs, it is generally expected that initial UAM operations will rely on traditional voice-over-radio communication with ATC for purposes of ATM. The current study was a human-in-the-loop simulation that had participants, each possessing a Private Pilot License, act as the ground-based pilot-in- command for multiple vehicles in a hypothetical UAM service in the San Francisco Bay Area. The experiment utilized a 2-by-3, within-subjects design in which the pilot’s Vehicle Load (4 vs. 12) and Comm System (Voice, Datalink, and a Hybrid) were manipulated. The task given to pilots was to use the Comm System to coordinate flight activity for all aircraft with appropriate controllers, having to obtain departure and arrival clearances at “vertiport” facilities and transition clearances for any intermediate airspaces along the route. Pilots were additionally responsible for compliance with vectoring instructions issued by ATC. Subjective workload questionnaires (NASA-TLX) were administered following each experimental trial. Screen recordings of the pilot’s Ground Control Station (GCS) and audio recordings of trials were subsequently coded to obtain performance metrics: response times and error rates. Presented in this paper are results related to pilot responses to vectoring instructions issued by ATC. Workload was found to be significantly higher in the 12-Vehicle condition compared to the 4-Vehicle condition, nearly maxing out the NASA-TLX overall workload scale. There was no significant difference made by the Comm System on workload ratings. Pilots’ response times to communications were fastest in the Voice condition, although overall “service time” for compliance was shorter in Datalink and Hybrid conditions in most cases. Errors by pilots were frequent in both Vehicle Load conditions, most perniciously when using the Voice system. The results of this study suggest tradeoffs in advantages and disadvantages of the three comm systems. Recommendations for communication system design are provided taking the tradeoffs into account.

urban air mobility↗
NASA NTRS1986

Independent Orbiter Assessment (IOA): Analysis of the instrumentation subsystem

The results of the Independent Orbiter Assessment (IOA) of the Failure Modes and Effects Analysis (FMEA) and Critical Items List (CIL) are presented. The IOA approach features a top-down analysis of the hardware to determine failure modes, criticality, and potential critical items. To preserve independence, this analysis was accomplished without reliance upon the results contained within the NASA FMEA/CIL documentation. The independent analysis results for the Instrumentation Subsystem are documented. The Instrumentation Subsystem (SS) consists of transducers, signal conditioning equipment, pulse code modulation (PCM) encoding equipment, tape recorders, frequency division multiplexers, and timing equipment. For this analysis, the SS is broken into two major groupings: Operational Instrumentation (OI) equipment and Modular Auxiliary Data System (MADS) equipment. The OI equipment is required to acquire, condition, scale, digitize, interleave/multiplex, format, and distribute operational Orbiter and payload data and voice for display, recording, telemetry, and checkout. It also must provide accurate timing for time critical functions for crew and payload specialist use. The MADS provides additional instrumentation to measure and record selected pressure, temperature, strain, vibration, and event data for post-flight playback and analysis. MADS data is used to assess vehicle responses to the flight environment and to permit correlation of such data from flight to flight. The IOA analysis utilized available SS hardware drawings and schematics for identifying hardware assemblies and components and their interfaces. Criticality for each item was assigned on the basis of the worst-case effect of the failure modes identified.

Howard, B. S.↗
NASA NTRS1990

Parallel-vector computation for CSI-design code

Computational aspects of Control-Structure Interaction (CSI) DESIGN code is reviewed. Numerical intensive computation portions of CSI-DESIGN code were identified. Improvements in computational speed for the CSI-DESIGN code can be achieved by exploiting parallel and vector capabilities offered by modern computers, such as the Alliant, Convex, Cray-2, and Cray-YMP. Four options to generate the coefficient stiffness matrix and to solve the system of linear, simultaneous equations are currently available in the CSI-DESIGN code. A preprocessor to use RCM (Reverse Cuthill-Mackee) algorithm for bandwidth minimization was also developed for the CSI-DESIGN code. Preliminary results obtained by solving a small-scale, 97 node CSI finite element model (for eigensolution) have indicated that this new CSI-DESIGN code is 5 to 6 times faster (using 1 Alliant processor) than the old version of CSI-DESIGN code. This speed-up was achieved due to the RCM algorithm and the use of a new skyline solver. Efforts are underway to further improve the vector speed for CSI-DESIGN code, to evaluate its performance on a larger scale CSI model (such as phase zero CSI model) to make the code run efficiently on multiprocessor, parallel computer environment, and to make the code portable among different parallel computers available at NASA LaRC, such as Alliant, Convex, and Cray computers.

Nguyen, Duc T.↗
NASA NTRS1990

Modelling the solution growth of TGS crystals in low gravity

The experimental growth of triglycine sulfate (TGS) crystals from aqueous solution is modeled here in two dimensions using the PHOENICS finite volume code. Simulations are carried out for steady, impulsive, and periodic accelerations in order to determine tolerable acceleration levels. Scaling arguments are used to estimate the times required for thermal and solutal variations from the initial equilibrium state to be diffusively transported throughout the system, and to obtain order of magnitude information on the relative magnitudes of diffusive and convective transport. The computed concentration fields reflect the features of the concentration distributions found experimentally during experiments conducted aboard Spacelab 3 in 1985.

Nadarajah, Arunan↗
NASA NTRS1994

Investigation of Moving Belt Radiator Technology Issues

The development of an advanced spacecraft radiator technology is reported. The moving belt radiator is a thermal radiator concept with the promise of lower specific mass (per kW rejected) than that afforded by existing technologies. The results of a parametric study to estimate radiator mass for future space power systems is presented. It is shown that this technology can be scaled up to 200 MW for higher rejection temperatures. Several aspects of the design concept are discussed, including the dynamics of a large rotating belt in microgravity. The results of a computer code developed to model the belt dynamics are presented. A series of one-g experiments to investigate the dynamics of small belts is described. A comprehensive test program to investigate belt dynamics in microgravity aboard the NASA KC-135 aircraft is discussed. It was found that the desired circular shape can readily be achieved in microgravity. It is also shown that a rotating belt is stable when subjected to simulated attitude control maneuvers. Heat exchanger design is also investigated. Several sealing concepts were examined experimentally, and are discussed. Overall heat transfer coefficients to the rotating belt are presented. Material properties for various belt materials, including screen meshes, are also presented. The results presented in this report indicate that the moving belt radiator concept is technically feasible.

Teagan, W. Peter↗
NASA NTRS2004

Modular Engine Noise Component Prediction System (MCP) Program Users' Guide

This is a user's manual for Modular Engine Noise Component Prediction System (MCP). This computer code allows the user to predict turbofan engine noise estimates. The program is based on an empirical procedure that has evolved over many years at The Boeing Company. The data used to develop the procedure include both full-scale engine data and small-scale model data, and include testing done by Boeing, by the engine manufacturers, and by NASA. In order to generate a noise estimate, the user specifies the appropriate engine properties (including both geometry and performance parameters), the microphone locations, the atmospheric conditions, and certain data processing options. The version of the program described here allows the user to predict three components: inlet-radiated fan noise, aft-radiated fan noise, and jet noise. MCP predicts one-third octave band noise levels over the frequency range of 50 to 10,000 Hertz. It also calculates overall sound pressure levels and certain subjective noise metrics (e.g., perceived noise levels).

Golub, Robert A.↗
NASA NTRS2017

Automated Analysis of Stateflow Models

Stateflow is a widely used modeling framework for embedded and cyber physical systems where control software interacts with physical processes. In this work, we present a framework a fully automated safety verification technique for Stateflow models. Our approach is two-folded: (i) we faithfully compile Stateflow models into hierarchical state machines, and (ii) we use automated logic-based verification engine to decide the validity of safety properties. The starting point of our approach is a denotational semantics of State flow. We propose a compilation process using continuation-passing style (CPS) denotational semantics. Our compilation technique preserves the structural and modal behavior of the system. The overall approach is implemented as an open source toolbox that can be integrated into the existing Mathworks Simulink Stateflow modeling framework. We present preliminary experimental evaluations that illustrate the effectiveness of our approach in code generation and safety verification of industrial scale Stateflow models.

Stateflow↗
NASA NTRS1998

A 2-D Interface Element for Coupled Analysis of Independently Modeled 3-D Finite Element Subdomains

Over the past few years, the development of the interface technology has provided an analysis framework for embedding detailed finite element models within finite element models which are less refined. This development has enabled the use of cascading substructure domains without the constraint of coincident nodes along substructure boundaries. The approach used for the interface element is based on an alternate variational principle often used in deriving hybrid finite elements. The resulting system of equations exhibits a high degree of sparsity but gives rise to a non-positive definite system which causes difficulties with many of the equation solvers in general-purpose finite element codes. Hence the global system of equations is generally solved using, a decomposition procedure with pivoting. The research reported to-date for the interface element includes the one-dimensional line interface element and two-dimensional surface interface element. Several large-scale simulations, including geometrically nonlinear problems, have been reported using the one-dimensional interface element technology; however, only limited applications are available for the surface interface element. In the applications reported to-date, the geometry of the interfaced domains exactly match each other even though the spatial discretization within each domain may be different. As such, the spatial modeling of each domain, the interface elements and the assembled system is still laborious. The present research is focused on developing a rapid modeling procedure based on a parametric interface representation of independently defined subdomains which are also independently discretized.

Kandil, Osama A.↗
NASA NTRS2012

Experimenting with the GMAO 4D Data Assimilation

The Global Modeling and Assimilation Office (GMAO) has been working to promote its prototype four-dimensional variational (4DVAR) system to a version that can be exercised at operationally desirable configurations. Beyond a general circulation model (GeM) and an analysis system, traditional 4DV AR requires availability of tangent linear (TL) and adjoint (AD) models of the corresponding GeM. The GMAO prototype 4DVAR uses the finite-volume-based GEOS GeM and the Grid-point Statistical Interpolation (GSI) system for the first two, and TL and AD models derived ITom an early version of the finite-volume hydrodynamics that is scientifically equivalent to the present GEOS nonlinear GeM but computationally rather outdated. Specifically, the TL and AD models hydrodynamics uses a simple (I-dimensional) latitudinal MPI domain decomposition, which has consequent low scalability and prevents the prototype 4DV AR ITom being used in realistic applications. In the near future, GMAO will be upgrading its operational GEOS GCM (and assimilation system) to use a cubed-sphere-based hydrodynamics. This versions of the dynamics scales to thousands of processes and has led to a decision to re-derive the TL and AD models for this more modern dynamics, thus taking advantage of a two-dimensional MPI decomposition and improved scalability properties. With the aid of the Transformation of Algorithms in FORTRAN (l'AF) automatic adjoint generation tool and some hand-coding, a version of the cubed-sphere-based TL and AD models, with a simplified vertical diffusion scheme, is now available, enabling multiple configurations of standard implementations of 4DV AR in GEOS. Concurrent to this development, collaboration with the National Centers for Environmental Prediction (NCEP) and the Earth System Research Laboratory (ESRL) has allowed GMAO to implement a hybrid-ensemble capability within the GEOS data assimilation system. Both 3Dand 4D-ensemble capabilities are presently available thus allowing GMAO to now evaluate the performance and benefit of various ensemble and variational assimilation strategies. This presentation will cover the most recent developments taking place at GMAO and show results from various comparisons from traditional techniques to more recent ensemble-based ones.

Todling, R.↗
NASA NTRS1973

Technical consulting services for earth resources program

Evaluations of several sets of test data which show a normal amount of variability in gamma and Dmax on KODAK Aerial Duplicating Film (ESTAR Base) SO-467 are reported. Kodak is now furnishing to engineers at GSFC a full set of test data for each coating of SO-467 film. Glass-enclosed sensitometer step tablets which are being made for the Herrnfeld instrument at GSFC are discussed. These tablets include a gray scale and uniformity check areas as well as tribar resolution patterns imaged in a durable chromium layer. It is recommended that the Sioux Falls EDC procure four new enlarging printers and study the value and economics of a system for printer automation based on edge coding.

Source record↗
NASA NTRS1992

Modal Test/Analysis Correlation of Space Station Structures Using Nonlinear Sensitivity

The modal correlation problem is formulated as a constrained optimization problem for validation of finite element models (FEM's). For large-scale structural applications, a pragmatic procedure for substructuring, model verification, and system integration is described to achieve effective modal correlation. The space station substructure FEM's are reduced using Lanczos vectors and integrated into a system FEM using Craig-Bampton component modal synthesis. The optimization code is interfaced with MSC/NASTRAN to solve the problem of modal test/analysis correlation; that is, the problem of validating FEM's for launch and on-orbit coupled loads analysis against experimentally observed frequencies and mode shapes. An iterative perturbation algorithm is derived and implemented to update nonlinear sensitivity (derivatives of eigenvalues and eigenvectors) during optimizer iterations, which reduced the number of finite element analyses.

Gupta, Viney K.↗
NASA NTRS1992

Modal test/analysis correlation of Space Station structures using nonlinear sensitivity

The modal correlation problem is formulated as a constrained optimization problem for validation of finite element models (FEM's). For large-scale structural applications, a pragmatic procedure for substructuring, model verification, and system integration is described to achieve effective modal correlations. The space station substructure FEM's are reduced using Lanczos vectors and integrated into a system FEM using Craig-Bampton component modal synthesis. The optimization code is interfaced with MSC/NASTRAN to solve the problem of modal test/analysis correlation; that is, the problem of validating FEM's for launch and on-orbit coupled loads analysis against experimentally observed frequencies and mode shapes. An iterative perturbation algorithm is derived and implemented to update nonlinear sensitivity (derivatives of eigenvalues and eigenvectors) during optimizer iterations, which reduced the number of finite element analyses.

Gupta, Viney K.↗
NASA NTRS1995

Introduction to Penelope

A formal program verification is a (mathematical) proof that a program executed according to its intended model meets some specification. This proves that the algorithm defined by the program is correct in the precise technical sense of being consistent with a particular specification. A program correct in this sense is free from a large and important class of errors, even though its behavior may still produce unintended results--either because the implementation of the programming language itself does not match the model of execution, or because the specification does not correctly express the user's intentions. Penelope is a prototype system for interactively developing and verifying programs that are written in a rich subset of sequential Ada. Penelope can be used to develop a program and its correctness proof incrementally, and in concert with one another. Incrementality is used in a number of ways to help make verification more tractable and more productive. For example, if an already-verified program is modified, one can attempt to prove the modified version by replaying and modifying the original verification. Penelope's specification language, Larch/Ada, belongs to the family of Larch interface languages. Larch/Ada scales up properly, in the sense that it is demonstrably sound to decompose a system hierarchically and reason locally about the implementation of each piece. Penelope has been applied in various demonstration projects--for specification (guidance control, distributed operating systems), verification (of off-the-shelf code), and formal development (by non-expert as well as expert users). Some features of Penelope have been embodied in Ada Wise, a lint-like non-interactive tool that warns of the potential for certain dynamic semantic errors in Ada programs.

Guaspari, David↗
NASA NTRS2003

X-33 Rev-F Turbulent Aeroheating Results From Test 6817 in NASA Langley 20-Inch Mach 6 Air Tunnel and Comparisons With Computations

Measurements and predictions of the X-33 turbulent aeroheating environment have been performed at Mach 6, perfect-gas air conditions. The purpose of this investigation was to compare measured turbulent aeroheating levels on smooth models, models with discrete trips, and models with arrays of bowed panels (which simulate bowed thermal protections system tiles) with each other and with predictions from two Navier-Stokes codes, LAURA and GASP. The wind tunnel testing was conducted at free stream Reynolds numbers based on length of 1.8 x 10(exp 6) to 6.1 x 10(exp 6) on 0.0132 scale X-33 models at a = 40-deg. Turbulent flow was produced by the discrete trips and by the bowed panels at ill but the lowest Reynolds number, but turbulent flow on the smooth model was produced only at the highest Reynolds number. Turbulent aeroheating levels on each of the three model types were measured using global phosphor thermography and were found to agree to within .he estimated uncertainty (plus or minus 15%) of the experiment. Computations were performed at the wind tunnel free stream conditions using both codes. Turbulent aeroheating levels predicted using the LAURA code were generally 5%-10% lower than those from GASP, although both sets of predictions fell within the experimental accuracy of the wind tunnel data.

Hollis, Brian R.↗
NASA NTRS2004

Full Scale Rotor Aeroacoustic Predictions and the Link to Model Scale Rotor Data

The NASA Aeroacoustic Prediction System (NAPS) is used to establish a link between model-scale and full-scale rotor predictions and is partially validated against measured wind tunnel and flight aeroacoustic data. The prediction approach of NAPS couples a comprehensive rotorcraft analysis with acoustic source noise and propagation codes. The comprehensive analysis selected for this study is CAMRAD-II, which provides the performance/trim/wake solution for a given rotor or flight condition. The post-trim capabilities of CAMRAD-II are used to compute high-resolution sectional airloads for the acoustic tone noise analysis, WOPMOD. The tone noise is propagated to observers on the ground with the propagation code, RNM (Rotor Noise Model). Aeroacoustic predictions are made with NAPS for an isolated rotor and compared to results of the second Harmonic Aeroacoustic Rotor Test (HART-II) program, which tested a 40% dynamically and Mach-scaled BO-105 main rotor at the DNW. The NAPS is validated with comparisons for three rotor conditions: a baseline condition and two Higher Harmonic Control (HHC) conditions. To establish a link between model and full-scale rotor predictions, a full-scale BO-105 main rotor input deck for NAPS is created from the 40% scale rotor input deck. The full-scale isolated rotor predictions are then compared to the model predictions. The comparisons include aerodynamic loading, acoustic levels, and acoustic pressure time histories for each of the three conditions. With this link established, full-scale predictions are made for a range of descent flight conditions and compared with measured trends from the recent Rotorcraft Operational Noise Abatement Procedures (RONAP) flight test conducted by DLR and ONERA. Additionally, the effectiveness of two HHC conditions from the HART-II program is demonstrated for the full-scale rotor in flight.

Boyd, D. Douglas, Jr.↗
NASA NTRS2011

Vertical Distribution of Aersols and Water Vapor Using CRISM Limb Observations

Near-infrared spectra taken in a limb-viewing geometry by the Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) on-board the Mars Reconnaissance Orbiter (MRO) provide a useful tool for probing atmospheric structure. Specifically, the observed radiance as a function of wavelength and height above the limb allows the vertical distribution of both dust and ice aerosols to be retrieved. These data serve as an important supplement to the aerosol profiling provided by the MRO/MCS instrument allowing independent validation and giving additional information on particle physical and scattering properties through multi-wavelength studies. A total of at least ten CRISM limb observations have been taken so far covering a full Martian year. Each set of limb observations nominally contains about four dozen scans across the limb giving pole-to-pole coverage for two orbits at roughly 100 and 290 W longitude over the Tharsis and Syrtis/Hellas regions, respectively. At each longitude, limb scans are spaced roughly 10 degrees apart in latitude, with a vertical spatial resolution on the limb of roughly 800 m. Radiative transfer modeling is used to model the observations. We compute synthetic CRISM limb spectra using a discrete-ordinates radiative transfer code that accounts for multiple scattering from aerosols and accounts for spherical geometry of the limb observations by integrating the source functions along curved paths in that coordinate system. Retrieved are 14-point vertical profiles for dust and water ice aerosols with resolution of 0.4 scale heights between one and six scale heights above the surface. After the aerosol retrieval is completed, the abundances of C02 (or surface pressure) and H20 gas are retrieved by matching the depth of absorption bands at 2000 nm for carbon dioxide and at 2600 run for water vapor. In addition to the column abundance of water vapor, limited information on its vertical structure can also be retrieved depending on the signal available from aerosol scattering.

Smith, Michael D.↗
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.↗