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DOE OSTI2025

A Unified Framework to Reconcile Different Approaches of Modeling Transpiration Response to Water Stress: Plant Hydraulics, Supply Demand Balance, and Empirical Soil Water Stress Function

Plant responses to water stress is a major uncertainty to predicting terrestrial ecosystem sensitivity to drought. Different approaches have been developed to represent plant water stress. Empirical approaches (the empirical soil water stress (or Beta) function and the supply-demand balance scheme) have been widely used for many decades; more mechanistic based approaches, that is, plant hydraulic models (PHMs), were increasingly adopted in the past decade. However, the relationships between them—and their underlying connections to physical processes—are not sufficiently understood. This limited understanding hinders informed decisions on the necessary complexities needed for different applications, with empirical approaches being mechanistically insufficient, and PHMs often being too complex to constrain. Here we introduce a unified framework for modeling transpiration responses to water stress, within which we demonstrate that empirical approaches are special cases of the full PHM, when the plant hydraulic parameters satisfy certain conditions. We further evaluate their response differences and identify the associated physical processes. Finally, we propose a methodology for assessing the necessity of added complexities of the PHM under various climatic conditions and ecosystem types, with case studies in three typical ecosystems: a humid Midwestern cropland, a semi-arid evergreen needleleaf forest, and an arid grassland. Notably, Beta function overestimates transpiration when VPD is high due to its lack of constraints from hydraulic transport and is therefore insufficient in high VPD environments. With the unified framework, we envision researchers can better understand the mechanistic bases of and the relationships between different approaches and make more informed choices.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Challenges and transformative opportunities in superconductor vortex physics

In superconductors, the motion of vortices introduces unwanted dissipation that is disruptive to applications. Fortunately, material defects can immobilize vortices, acting as vortex pinning centers, which engenders dramatic improvements in superconductor material properties and device operation. This has motivated decades of research into developing methods of tailoring the disorder landscape in superconductors to increase the strength of vortex pinning. Yet, efficacious materials engineering still eludes us. The electromagnetic properties of real (disordered) superconducting materials cannot yet be reliably predicted, such that designing superconductors for applications remains a largely inefficient process of trial and error. This is ultimately due to large gaps in our knowledge of vortex dynamics: the field is challenged by the extremely complex interplay between vortex elasticity, vortex-vortex interactions, and material disorder. Here, we review obstacles and recent successes in understanding and controlling vortex dynamics in superconducting materials and devices. We further identify major open questions and discuss opportunities for transformative research in the field. This includes improving our understanding of vortex creep, determining and reaching the ceiling for the critical current, advanced microscopy to garner accurate structure-property relationships, frontiers in predictive simulations and the benefits of artificial intelligence, as well as controlling and exploiting vortices in quantum information applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Editorial: Structure and mechanism of microbial membrane active transporters

Membrane active transporters play essential roles in microbial physiology. They couple energy transduction to conformational changes that drive translocation of nutrients, substrates and ions, as well as molecular communication. The structure and function of microbial membrane active transporters are highly diverse. Typical examples include the primary active transporters in the ATP-binding cassette (ABC) superfamily (Thomas and Tampé, 2020; Davidson et al., 2008; Locher et al., 2002), the secondary active transporters in the Major Facilitator Superfamily (MFS) (Drew et al., 2021; Kaback and Guan, 2019), and the ligand-gated porins in the TonB-dependent transporter (TBDT) family (Klebba et al., 2021). As structural, proteogenomic, and computational methods advance, active transporters are increasingly recognized as dynamic molecular machines whose mechanisms can now be visualized and modeled with remarkable precision, building on decades of biochemical and biophysical discovery that established the foundations of this field. The transporter studies recruited in this Research Topic provide us with new insights into the field including structure-function of sugar transporters in yeast, structural prediction and classification of ABC complexes in Bacillus subtilis, Type VI Secretion System (T6SS) in Bacteroides fragilis, amino acids uptake in Escherichia coli and bacterial spore germination.

mechanism↗

DOE OSTI2025

The Tropical Basin Interaction Model Intercomparison Project (TBIMIP)

Abstract. Large-scale interaction between the three tropical ocean basins is an area of intense research that is often conducted through experimentation with numerical models. A common problem is that modeling groups use different experimental setups, which makes it difficult to compare results and delineate the role of model biases from differences in experimental setups. To address this issue, an experimental protocol for examining interaction between the tropical basins is introduced. The Tropical Basin Interaction Model Intercomparison Project (TBIMIP) consists of experiments in which sea surface temperatures (SSTs) are prescribed to follow observed values in selected basins. There are two types of experiments. One type, called standard pacemaker, consists of simulations in which SSTs are restored to observations in selected basins during a historical simulation. The other type, called pacemaker hindcast, consists of seasonal hindcast simulations in which SSTs are restored to observations during 12-month forecast periods. TBIMIP is coordinated by the Climate and Ocean – Variability, Predictability, and Change (CLIVAR) Research Focus on Tropical Basin Interaction. The datasets from the model simulations will be made available to the community to facilitate and stimulate research on tropical basin interaction and its role in seasonal-to-decadal variability and climate change.

Richter, Ingo↗

NASA NTRS2002

Higher Order Time Integration Schemes for the Unsteady Navier-Stokes Equations on Unstructured Meshes

The rapid increase in available computational power over the last decade has enabled higher resolution flow simulations and more widespread use of unstructured grid methods for complex geometries. While much of this effort has been focused on steady-state calculations in the aerodynamics community, the need to accurately predict off-design conditions, which may involve substantial amounts of flow separation, points to the need to efficiently simulate unsteady flow fields. Accurate unsteady flow simulations can easily require several orders of magnitude more computational effort than a corresponding steady-state simulation. For this reason, techniques for improving the efficiency of unsteady flow simulations are required in order to make such calculations feasible in the foreseeable future. The purpose of this work is to investigate possible reductions in computer time due to the choice of an efficient time-integration scheme from a series of schemes differing in the order of time-accuracy, and by the use of more efficient techniques to solve the nonlinear equations which arise while using implicit time-integration schemes. This investigation is carried out in the context of a two-dimensional unstructured mesh laminar Navier-Stokes solver.

Jothiprasad, Giridhar↗

DOE OSTI2023

The SOUX AGN sample: optical/UV/X-ray SEDs and the nature of the disc

We use the SOUX sample of ~700 active galactic nucleus (AGN) to form average optical-ultraviolet (UV)-X-rays spectral energy distributions (SEDs) on a two-dimensional (2D) grid of M BH and L 2500 . We compare these with the predictions of a new AGN SED model, qsosed, which includes prescriptions for both hot and warm Comptonization regions as well as an outer standard disc. This predicts the overall SED fairly well for 7.5 < log(M BH /M ⊙ ) < 9.0 over a wide range in L/L Edd , but at higher masses the outer disc spectra in the model are far too cool to match the data. We create optical-UV composites from the entire Sloan Digital Sky Survey sample and use these to show that the mismatch is due to there being no significant change in spectral shape of the optical-UV continuum across several decades of M BH at constant luminosity. We show for the first time that this cannot be matched by standard disc models with high black hole spin. These apparently fit, but are not self-consistent as they do not include the General Relativistic effects for the emission to reach the observer. At high spin, increased gravitational redshift compensates for almost all of the higher temperature emission from the smaller inner disc radii. The data do not match the predictions made by any current accretion flow model. Either the disc is completely covered by a warm Comptonization layer whose properties change systematically with L/L Edd , or the accretion flow structure is fundamentally different to that of the standard disc models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Regional Subsidence Analysis Through a Multi-Scale Modeling Framework Based on Breakage Mechanics

Although poroelastic models are often used to explain the delay between subsurface fluid depletion and ground subsidence, inelastic compaction involving permanent changes of rock microstructure may exacerbate hydro-mechanical coupling, thus influencing the interpretation of measurements and long-term forecasts. Here, a multi-scale modeling approach is discussed, which accounts for the inherent connection between rock microstructure, hydraulic conductivity, and pore compaction. A constitutive model built within the framework of breakage mechanics is proposed to link the hydraulic conductivity of granular rocks with inelastic deformations and changes in grading caused by injection-depletion cycles at stress levels far from yielding. The proposed model has been incorporated into large-scale simulation frameworks, thus enabling the spatiotemporal mapping of regional subsidence through a hybrid, semi-analytical approach. Numerical results based on this strategy show that the model allows isolating near-field and far-field effects into the computation of land subsidence and can generate forecasts for different modeling scenarios (e.g., elastic and inelastic compaction, constant permeability, and concurrent change of compressibility and permeability). In particular, examples of simulations for the case of the Groningen gas field are discussed, showing the model capabilities to use both field measurements and laboratory tests for the generation of reasonable subsidence maps, without expensive computational costs. Results indicate that ignoring coupled inelastic effects has major consequences on the predicted timescale of subsidence. Specifically, while all the model scenarios produced similar long-term ground settlements, those ignoring breakage-dependent permeability changes result in a variation of the temporal window of residual subsidence of the order of several decades.

58 GEOSCIENCES↗

DOE OSTI2021

ARM Aerosol Measurement Science Group 2019 Strategic Planning Workshop Report

This report summarizes the results of a U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility workshop held in November 2019 to advance a science-based strategy for ARM’s aerosol measurement program. This was the second such workshop since the Aerosol Measurement Science Group (AMSG) was chartered in 2015 to enhance coordination of ARM observations of aerosols and atmospheric trace gases with the needs of ARM users. The results presented here reflect the AMSG’s focus in recent years on science-based strategies that will contribute to the increased use of ARM data to fulfill its mission of improving process representations and predictability in climate models. Sessions held during the workshop range from interfacing with models through aerosol sampling strategies to calibration protocols and data products. The strategies set forth here were also developed to be directly relevant to ARM’s updated Decadal Vision. The AMSG workshops have been designed to recommend actions that will enable ARM to evolve and continue to meet its mission. To that end, the AMSG will develop an actionable plan from the recommendations outlined here. Some are well defined and can reasonably be accomplished in the short term. Others are less definite or of a larger scope that calls for a longer-term implementation. Further discussion will be required to develop and prioritize actionable items related to such areas. Task teams comprising the appropriate expertise and perspective from the AMSG and other members of the community will be formed to achieve this outcome. Some particular topics are recognized as high priority, so plans are underway to develop task teams and to hold follow-on discussions to address them. Four areas currently being considered for short, focused discussion are 1) aerosol measurements on the North Slope of Alaska, 2) improving data usability for modeling, 3) strategies for advancing remote sensing, vertical profiling, and distributed measurements of aerosols, and 4) aerosol sampling strategies at existing ARM sites to provide intensive modes of operation to promote data usage for process and modeling studies.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1986

The GSFC gound-based lidar for the measurement of stratospheric ozone

Concern has risen over the last decade concerning the release of gases into the atmosphere which when photolyzed in the stratosphere can catalyze the destruction of ozone. Although the expected change is only on the order of 5%, significant changes in the vertical profile are anticipated. Predictions at 40 km run as high as a 60% change in the next 50 to 100 years. Because of the importance of ozone in the thermal budget of the atmosphere, such a change will have a direct impact on the earth's climate. Long term monitoring of stratospheric ozone is required to validate the predictions and Differential Absorption Lidar is particularly well suited to this measurement. GSFC is currently constructing a mobile lidar system based on a high powered XeCl excimer laser. The system is expected to be operating by fall 1986 and a campaign to compare the lidar results with a series of ROCOZ flights is planned.

Mcgee, T. J.↗

NASA NTRS1994

(abstract) Deep Space Network Radiometric Remote Sensing Program

Planetary spacecraft are viewed through a troposphere that absorbs and delays radio signals propagating through it. Tropospheric water, in the form of vapor, cloud liquid,and precipitation , emits radio noise which limits satellite telemetry communication link performance. Even at X-band, rain storms have severely affected several satellite experiments including a planetary encounter. The problem will worsen with DSN implementation of Ka-band becausecommunication link budgets will be dominated by tropospheric conditions. Troposphere-induced propagation delays currently limit VLBI accuracy and are significant sources of error for Doppler tracking. Additionally, the success of radio science programs such as satellite gravity wave experiments and atmospheric occultation experiments depends on minimizing the effect of watervapor-induced prop agation delays. In order to overcome limitations imposed by the troposphere, the Deep Space Network has supported a program of radiometric remote sensing. Currently, water vapor radiometers (WVRs) and microwave temperature profilers (MTPs) support many aspects of the Deep Space Network operations and research and development programs. Their capability to sense atmospheric water, microwave sky brightness, and atmospheric temperature is critical to development of Ka-band telemetry systems, communication link models, VLBI, satellite gravity waveexperiments, and r adio science missions. During 1993, WVRs provided data for propagation mode development, supp orted planetary missions, and demonstrated advanced tracking capability. Collection of atmospheric statistics is necessary to model and predict performance of Ka-band telemetry links, antenna arrays, and radio science experiments. Since the spectrum of weather variations has power at very long time scales, atmospheric measurements have been requested for periods ranging from one year to a decade at each DSN site. The resulting database would provide reliable statistics on daily, monthly, and seasonal variations. Only long-term monitoring will prevent biases from being introduced by an exceptionally wet or dry year. Support for planetary missions included tropospheric calibration for the recent Mars Observer gravity wave experiments and Ka-band link experiment (KaBLE). Additionally, several proposed radio science experiments such as profiling planetary atmospheres using satellite occultations and Ka-band gravitational wave searches require advanced radiometer technology development. Finally, there has been a consistent advanced technology program to advance satellite navigational and tracking capabilities. This year that included an experiment with radiometer based tropospheric calibration for a series of VLBI catalog measurements.

microwave propagation Ka-band weather variations r↗

NASA NTRS1994

Deep Space Network Radiometric Remote Sensing Program

Planetary spacecraft are viewed through a troposphere that absorbs and delays radio signals propagating through it. Tropospheric water, in the form of vapor, cloud liquid, and precipitation, emits radio noise which limits satellite telemetry communication link performance. Even at X-band, rain storms have severely affected several satellite experiments including a planetary encounter. The problem will worsen with DSN implementation of Ka-band because communication link budgets will be dominated by tropospheric conditions. Troposphere-induced propagation delays currently limit VLBI accuracy and are significant sources of error for Doppler tracking. Additionally, the success of radio science programs such as satellite gravity wave experiments and atmospheric occultation experiments depends on minimizing the effect of water vapor-induced propagation delays. In order to overcome limitations imposed by the troposphere, the Deep Space Network has supported a program of radiometric remote sensing. Currently, water vapor radiometers (WVRs) and microwave temperature profilers (MTPs) support many aspects of the Deep Space Network operations and research and development programs. Their capability to sense atmospheric water, microwave sky brightness, and atmospheric temperature is critical to development of Ka-band telemetry systems, communication link models, VLBI, satellite gravity wave experiments, and radio science missions. During 1993, WVRs provided data for propagation model development, supported planetary missions, and demonstrated advanced tracking capability. Collection of atmospheric statistics is necessary to model and predict performance of Ka-band telemetry links, antenna arrays, and radio science experiments. Since the spectrum of weather variations has power at very long time scales, atmospheric measurements have been requested for periods ranging from one year to a decade at each DSN site. The resulting database would provide reliable statistics on daily, monthly, and seasonal variations. Only long-term monitoring will prevent biases from being introduced by an exceptionally wet or dry year. Support for planetary missions included tropospheric calibration for the recent Mars Observer gravity wave experiments and Ka-band link experiment (KaBLE). Additionally, several proposed radio science experiments such as profiling planetary atmospheres using satellite occultations and Ka-band gravitational wave searches require advanced radiometer technology development. Finally, there has been a consistent advanced technology program to advance satellite navigational and tracking capabilities. This year that included an experiment with radiometer based tropospheric calibration for a series of VLBI catalog measurements.

tropospheric calibration atmospheric water radio s↗

NASA NTRS2007

A Method for Calculating the Probability of Successfully Completing a Rocket Propulsion Ground Test

Propulsion ground test facilities face the daily challenge of scheduling multiple customers into limited facility space and successfully completing their propulsion test projects. Over the last decade NASA s propulsion test facilities have performed hundreds of tests, collected thousands of seconds of test data, and exceeded the capabilities of numerous test facility and test article components. A logistic regression mathematical modeling technique has been developed to predict the probability of successfully completing a rocket propulsion test. A logistic regression model is a mathematical modeling approach that can be used to describe the relationship of several independent predictor variables X(sub 1), X(sub 2),.., X(sub k) to a binary or dichotomous dependent variable Y, where Y can only be one of two possible outcomes, in this case Success or Failure of accomplishing a full duration test. The use of logistic regression modeling is not new; however, modeling propulsion ground test facilities using logistic regression is both a new and unique application of the statistical technique. Results from this type of model provide project managers with insight and confidence into the effectiveness of rocket propulsion ground testing.

Messer, Bradley↗

NASA NTRS2011

Inter-Annual and Decadal Changes in Tropospheric and Stratospheric Ozone

Ozone data beginning October 2004 from the Aura Ozone Monitoring Instrument (OMI) and Aura Microwave Limb Sounder (MLS) are used to evaluate the accuracy of the Cloud slicing technique in effort to develop long data records of tropospheric and stratospheric ozone and studying their long-term changes. Using this technique, we have produced a 32-year (1979-2010) long record of tropospheric and stratospheric ozone from the combined Total Ozone Mapping Spectrometer (Toms) and OMI. The analyses of these time series suggest that the quasi-biennial oscillation (QBO) is the dominant source of inter-annual changes of 30-40 Dobson Units (DU). Tropospheric ozone also indicates a QBO signal in the peak to peak changes varying from 2 to 7 DU. Decadal changes in global stratospheric ozone indicate a turnaround in ozone loss around mid 1990's with most of these changes occurring in the Northern Hemisphere from the subtropics to high latitudes. The trend results are generally consistent with the prediction of chemistry climate models which include the reduction of ozone destroying substances beginning in the late 1980's mandated by the Montreal Protocol.

Ziemke, Jr. R.↗

NASA NTRS2012

The Analysis of the Contribution of Human Factors to the In-Flight Loss of Control Accidents

In-flight loss of control (LOC) is currently the leading cause of fatal accidents based on various commercial aircraft accident statistics. As the Next Generation Air Transportation System (NextGen) emerges, new contributing factors leading to LOC are anticipated. The NASA Aviation Safety Program (AvSP), along with other aviation agencies and communities are actively developing safety products to mitigate the LOC risk. This paper discusses the approach used to construct a generic integrated LOC accident framework (LOCAF) model based on a detailed review of LOC accidents over the past two decades. The LOCAF model is comprised of causal factors from the domain of human factors, aircraft system component failures, and atmospheric environment. The multiple interdependent causal factors are expressed in an Object-Oriented Bayesian belief network. In addition to predicting the likelihood of LOC accident occurrence, the system-level integrated LOCAF model is able to evaluate the impact of new safety technology products developed in AvSP. This provides valuable information to decision makers in strategizing NASA's aviation safety technology portfolio. The focus of this paper is on the analysis of human causal factors in the model, including the contributions from flight crew and maintenance workers. The Human Factors Analysis and Classification System (HFACS) taxonomy was used to develop human related causal factors. The preliminary results from the baseline LOCAF model are also presented.

Ancel, Ersin↗

NASA NTRS2012

Large Eddy/Reynolds-Averaged Navier-Stokes Simulations of CUBRC Base Heating Experiments

ven with great advances in computational techniques and computing power during recent decades, the modeling of unsteady separated flows, such as those encountered in the wake of a re-entry vehicle, continues to be one of the most challenging problems in CFD. Of most interest to the aerothermodynamics community is accurately predicting transient heating loads on the base of a blunt body, which would result in reduced uncertainties and safety margins when designing a re-entry vehicle. However, the prediction of heat transfer can vary widely depending on the turbulence model employed. Therefore, selecting a turbulence model which realistically captures as much of the flow physics as possible will result in improved results. Reynolds Averaged Navier Stokes (RANS) models have become increasingly popular due to their good performance with attached flows, and the relatively quick turnaround time to obtain results. However, RANS methods cannot accurately simulate unsteady separated wake flows, and running direct numerical simulation (DNS) on such complex flows is currently too computationally expensive. Large Eddy Simulation (LES) techniques allow for the computation of the large eddies, which contain most of the Reynolds stress, while modeling the smaller (subgrid) eddies. This results in models which are more computationally expensive than RANS methods, but not as prohibitive as DNS. By complimenting an LES approach with a RANS model, a hybrid LES/RANS method resolves the larger turbulent scales away from surfaces with LES, and switches to a RANS model inside boundary layers. As pointed out by Bertin et al., this type of hybrid approach has shown a lot of promise for predicting turbulent flows, but work is needed to verify that these models work well in hypersonic flows. The very limited amounts of flight and experimental data available presents an additional challenge for researchers. Recently, a joint study by NASA and CUBRC has focused on collecting heat transfer data on the backshell of a scaled model of the Orion Multi-Purpose Crew Vehicle (MPCV). Heat augmentation effects due to the presence of cavities and RCS jet firings were also investigated. The high quality data produced by this effort presents a new set of data which can be used to assess the performance of CFD methods. In this work, a hybrid LES/RANS model developed at North Carolina State University (NCSU) is used to simulate several runs from these experiments, and evaluate the performance of high fidelity methods as compared to more typical RANS models. .

Salazar, Giovanni↗

NASA NTRS2018

Toward a NASA Deep Space Optical Communications System

As discussed at SpaceOps in 2016, we expect the data rates from deep space missions to increase approximately one order of magnitude per decade for the next 50 years. The first order of magnitude improvement will come from existing plans for radio frequency (RF) communications including enhancements to both spacecraft and Deep Space Network (DSN) facilities. The next two orders of magnitude are predicted to come from the introduction of deep space optical communications. Studies indicate that optical receive apertures of between 8m12m are desired. The large cost of dedicated receive telescopes makes this method unrealistic – at least in the near-term. The cost of large optical ground terminals is driven primarily by the cost of the optics and by the cost of a stable structure for the telescope. We propose a novel hybrid design in which existing DSN 34m beam waveguide (BWG) radio antennas can be modified to include an 8m equivalent optical primary. By utilizing a low-cost segmented spherical mirror optical design, pioneered by the optical astronomical community, and by exploiting the already existing extremely stable large radio aperture structures in the DSN, we can minimize both of these cost drivers for implementing large optical communications ground terminals. Two collocated hybrid RF/optical antennas could be arrayed to synthesize the performance of an 11.3m receive aperture to support more capable or more distant space missions or used separately to communicate with two optical spacecraft simultaneously. NASA is in the midst of building six new 34m BWG antennas in the DSN. The final two are planned to be built at the DSN Goldstone, California and Canberra complexes. We are now investigating building these last two antennas as RF/optical hybrids. By delaying their operational dates by two years, we would be able to add the 8m optical receive capability for these two antennas while fitting within existing budgetary constraints. This paper describes the hybrid antenna design, the technical challenges being addressed, and plan for using this concept, together with ongoing work on optical flight terminals, to infuse operation optical communications into deep space missions.

Cornwell, Donald M.↗

NASA NTRS2022

Electromagnetic Time and Wavelength Domain Predictions for Accreting Binary Black Holes

Accreting massive binary black holes in gaseous environments are keymulti-messenger sources for the LISA mission. We will present some ofthe latest predictions of the observational signatures of accreting binary black holes across the electromagnetic spectrum from the fieldand provide some of our own. In particular, we will provide a briefsummary of the progress made in our group to understand these systemstheoretically using high-performance simulations of generalrelativistic magnetohydrodynamics (MHD) and dynamic spacetimes.Simulating these systems realistically is challenging asradiation-coupled MHD must be considered over large dynamic ranges inspace and time. Constraining our view to the circumbinary disk regionfirst, we will show how the evolution duration, accretion disk size,mass ratio, and thermodynamics model affect the structure andvariability of the accretion flow. We particularly emphasize how theseparameters influence the over-density feature, or "lump", which orbitsthe binary near the edge of the cavity, since it is responsible formost of the electromagnetic emission's variability---a key signatureof a system being a binary. Extending to smaller length scales, wewill report on simulations following accretion all the down to theevent horizons so that we may begin to investigate how black hole spinaffects mini-disk dynamics, accretion rate, and jet power. We willalso report on our radiative transfer predictions for how black holespin alters the spectral energy distribution of these systems.Wrapping up, we will itemize the remaining key theoreticaltechnologies and directions needed to be accomplished to betterunderstand these sources, and assess strategies for searching for themin the coming decade.

Scott C Noble↗

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.↗