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DOE OSTI2024

Combining compositional data sets introduces error in covariance network reconstruction

Microbial communities are diverse biological systems that include taxa from across multiple kingdoms of life. Notably, interactions between bacteria and fungi play a significant role in determining community structure. However, these statistical associations across kingdoms are more difficult to infer than intra-kingdom associations due to the nature of the data involved using standard network inference techniques. We quantify the challenges of cross-kingdom network inference from both theoretical and practical points of view using synthetic and real-world microbiome data. We detail the theoretical issue presented by combining compositional data sets drawn from the same environment, e.g. 16S and ITS sequencing of a single set of samples, and we survey common network inference techniques for their ability to handle this error. We then test these techniques for the accuracy and usefulness of their intra- and interkingdom associations by inferring networks from a set of simulated samples for which a ground-truth set of associations is known. We show that while the two methods mitigate the error of cross-kingdom inference, there is little difference between techniques for key practical applications including identification of strong correlations and identification of possible keystone taxa (i.e. hub nodes in the network). Furthermore, we identify a signature of the error caused by transkingdom network inference and demonstrate that it appears in networks constructed using real-world environmental microbiome data.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Assessment of DFT methods for the prediction of detachment energies and electronic structures of complex and multiply charged anions

Here, in this work, we assess the ability of different density functional theory methods to reproduce the vertical/adiabatic detachment energies (VDEs/ADEs) of a series of 40 anions, including monoanion versus multiply charged anions (MCAs) and covalent versus noncovalent interaction. The statistical analysis of errors is firstly performed by comparing the theoretical values with the experimental benchmark data obtained from the negative ion photoelectron spectroscopy (NIPES). The proposed optimally tuned range-separated (OTRS) functionals are proved to not only well reproduce the experimental VDEs/ADEs, but also simulate experimental NIPES. The result implies a more serious issue of delocalization error for MCAs and a balanced description of electron-rich/- deficient region of anions is necessary. The radius of the spherically symmetric average electron localization function (ELF) region is demonstrated as a useful descriptor for the characterization of electronic structure of anionic systems and a quasilinear fitting model is proposed to efficiently obtain their OTRS parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Automated Unstructured Grid Adaptation on a Strut Fuel Injector at Hypervelocity Flow Conditions

Computational fluid dynamics (CFD) analysis is presented with the use of an automated unstructured grid adaptation tool on a strut fuel injector at hypervelocity flow conditions. The analysis was carried out with the VULCAN-CFD solver using Reynolds-averaged simulations (RAS). The hypervelocity flow conditions match the high Mach number flow of the experiments conducted as part of the Enhanced Injection and Mixing Project (EIMP) at the NASA Langley Research Center (LaRC). The current work uses an automated grid adaptation tool recently implemented in VULCAN-CFD, and explores this tool’s ability to solve highspeed mixing problems. Simulation results obtained using the unstructured adaptive grid approach are compared to those on a user-generated structured grid. These results are evaluated by analyzing how efficiently comparable fidelity results are obtained from both adapted and structured simulations. In addition, two adaptation strategies were used to explore the impact on the final solution. In the current work, the unstructured grid adaptation tool automatically generates unstructured grids and performs adaptation of the grid based on a Hessian error estimate of a specified flowfield parameter. Multiple adaptations were executed using each run strategy with the one-dimensional values of the mixing efficiency used to determine grid convergence and for comparison with the structured grid simulation results. It was found that the unstructured adaptive grid simulations were able to produce results that matched closely with those on structured grids using far fewer grid cells, and thus, requiring far less computational time to reach the solution. It was also discovered that the adaptation run strategy influenced the total number of grid cells and the efficiency with which a final grid-adapted solution was reached. Furthermore, motivated by the grid convergence index (GCI) used for structured grid simulations, a grid convergence estimate (GCE) was developed and demonstrated for the grid adaptation. Overall, the investigation demonstrated that the automated unstructured grid adaptation tool implemented in VULCAN-CFD is capable of accurately and efficiently solving complex high-speed mixing problems with only a fraction of the grid cells required to obtain comparable results on a user-generated structured grid.

hypersonics↗

NASA NTRSDate not supplied

Automated Unstructured Grid Adaptation on a Strut Fuel Injector at Hypervelocity Flow Conditions

hypersonics↗

NASA NTRS2009

Spatial Modulation Improves Performance in CTIS

Suitably formulated spatial modulation of a scene imaged by a computed-tomography imaging spectrometer (CTIS) has been found to be useful as a means of improving the imaging performance of the CTIS. As used here, "spatial modulation" signifies the imposition of additional, artificial structure on a scene from within the CTIS optics. The basic principles of a CTIS were described in "Improvements in Computed- Tomography Imaging Spectrometry" (NPO-20561) NASA Tech Briefs, Vol. 24, No. 12 (December 2000), page 38 and "All-Reflective Computed-Tomography Imaging Spectrometers" (NPO-20836), NASA Tech Briefs, Vol. 26, No. 11 (November 2002), page 7a. To recapitulate: A CTIS offers capabilities for imaging a scene with spatial, spectral, and temporal resolution. The spectral disperser in a CTIS is a two-dimensional diffraction grating. It is positioned between two relay lenses (or on one of two relay mirrors) in a video imaging system. If the disperser were removed, the system would produce ordinary images of the scene in its field of view. In the presence of the grating, the image on the focal plane of the system contains both spectral and spatial information because the multiple diffraction orders of the grating give rise to multiple, spectrally dispersed images of the scene. By use of algorithms adapted from computed tomography, the image on the focal plane can be processed into an image cube a three-dimensional collection of data on the image intensity as a function of the two spatial dimensions (x and y) in the scene and of wavelength (lambda). Thus, both spectrally and spatially resolved information on the scene at a given instant of time can be obtained, without scanning, from a single snapshot; this is what makes the CTIS such a potentially powerful tool for spatially, spectrally, and temporally resolved imaging. A CTIS performs poorly in imaging some types of scenes in particular, scenes that contain little spatial or spectral variation. The computed spectra of such scenes tend to approximate correct values to within acceptably small errors near the edges of the field of view but to be poor approximations away from the edges. The additional structure imposed on a scene according to the present method enables the CTIS algorithms to reconstruct acceptable approximations of the spectral data throughout the scene.

Bearman, Gregory H.↗

DOE OSTI2023

Accurate Prediction of HSE06 Band Structures for a Diverse Set of Materials Using Δ-Learning

Here we used machine learning (ML) to accurately predict eigenvalues of the hybrid HSE06 functional using eigenvalues computed by the less computationally expensive PBE functional and associated electronic features based on the k-point resolved atomic band character. The ML model was trained by using eigenvalues from only one k-point for each of the 168 compounds in the training set. The HSE06 eigenvalues across all k-points were then predicted for a separate set of 169 compounds with a mean absolute error (MAE) of 0.13 eV, representing a significant improvement over the error of PBE-computed eigenvalues relative to that of HSE06 (MAE = 0.96 eV). These accurately predicted eigenvalues result in remarkably accurate predictions for the band structures, projected density of states, and band gaps, even though the model was not explicitly trained on these other properties. Finally, we demonstrate that our ML model has a similar accuracy for both ternary and quaternary compounds well outside the initial training set and on systems with 112 and 160 atoms, demonstrating its potential to rapidly predict HSE06-quality electronic structures of complex materials that are practically unfeasible for HSE06.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Predicting Patient-specific Dosimetric Benefits of Proton Therapy for Skull-base Tumors Using a Geometric Knowledge-based Method

Purpose: To predict the organ at risk (OAR) dose levels achievable with proton beam therapy (PBT), solely based on the geometric arrangement of the target volume in relation to the OARs. A comparison with an alternative therapy yields a prediction of the patient-specific benefits offered by PBT. This could enable physicians at hospitals without proton capabilities to make a better-informed referral decision or aid patient selection in model-based clinical trials. Methods and Materials: Skull-base tumors were chosen to test the method, owing to their geometric complexity and multitude of nearby OARs. By exploiting the correlations between the dose and distance-to-target in existing PBT plans, the models were independently trained for 6 types of OARs: brainstem, cochlea, optic chiasm, optic nerve, parotid gland, and spinal cord. Once trained, the models could estimate the feasible dose–volume histogram and generalized equivalent uniform dose (gEUD) for OAR structures of new patients. The models were trained using 20 patients and validated using an additional 21 patients. Validation was achieved by comparing the predicted gEUD to that of the actual PBT plan. Results: The predicted and planned gEUD were in good agreement. Considering all OARs, the prediction error was +1.4 ± 5.1 Gy (mean ± standard deviation), and Pearson's correlation coefficient was 93%. By comparing with an intensity modulated photon treatment plan, the model could classify whether an OAR structure would experience a gain, with a sensitivity of 93% (95% confidence interval: 87%-97%) and specificity of 63% (95% confidence interval: 38%-84%). Conclusions: We trained and validated models that could quickly and accurately predict the patient-specific benefits of PBT for skull-base tumors. Similar models could be developed for other tumor sites. Such models will be useful when an estimation of the feasible benefits of PBT is desired but the experience and/or resources required for treatment planning are unavailable.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2018

Monitoring solid metal structures with a nervous system embedded with ultrasonic 3D printing

Active and regular monitoring of structural components is a critical safety precaution, particularly as it concerns infrastructure, aerospace, industry, and many other applications. Solutions for effective structural health monitoring need to be able to probe surface and bulk properties using durable and low-power engineering. Towards these ends it is possible to build smarter, highly networked, and secure materials in order to enable remote real-time material sensing with a lesser-known form of 3D printing, ultrasonic consolidation (UC). This approach harnesses sound waves to weld metal layers in a low temperature process that does not damage sensors and electronics as they are embedded into a solid metal structure. This makes UC perfectly suited for designing solid metal parts with active embedded sensing components. However, the process parameters, material influences and mechanical factors that result in high-quality UC metal components are difficult to control or are loosely understood. The use of trial-and-error optimization during fabrication represents the chief hurdle between its current state of use and its potential to transform rapid prototyping and manufacturing of high-impact technologies (e.g., metal smart structures, wearable sensors, lab-on-a-chip, etc.). In this paper we will describe how embedded sensors may be used for in situ process monitoring and optimization. We will also discuss efforts towards standardizing UC welding for similar and dissimilar metal bonding and for embedding active sensors that can be used to create smart structures that will enable long-term structural health monitoring and other high impact applications.

Suter, Jonathan D.↗

DOE OSTI2026

FAIR Data and Interpretable AI Framework for Architectured Metamaterials (Final Report)

This research program established a transformative framework for the discovery and design of mechanical metamaterials, which are architected structures engineered to control physical phenomena like sound and vibration in ways natural materials cannot. To overcome the traditional reliance on trial-and-error, the project developed an interpretable Artificial Intelligence (AI) framework that moves beyond "black box" models to reveal the specific geometric patterns—such as "unit-cell templates"—that govern a material’s performance. A major breakthrough was the development of a hierarchical design method, which allows a single material to block vibrations across multiple frequency ranges simultaneously by layering patterns at different scales without them interfering with one another. This was further expanded to include irregular, graph-based designs that use spanning tree algorithms to ensure structural connectivity while allowing for customized, direction-dependent properties like stiffness and acoustic impedance. Beyond design, the project addressed the practicalities of real-world production by developing uncertainty quantification techniques that account for manufacturing defects and material variability, reducing the need for expensive physical testing by orders of magnitude. To speed up the discovery process, the team implemented Gaussian Process Regression and other surrogate models that provide accurate performance predictions at a fraction of the traditional computational cost. The AI-generated designs were successfully validated through fabrication of physical samples and wave propagation experiments, confirming their ability to accurately guide or reflect waves as predicted. By contributing these tools and high-quality FAIR benchmark datasets to the wider scientific community, this work provides a scalable foundation for advancing technologies in aerospace vibration control, medical imaging, and noise reduction.

36 MATERIALS SCIENCE↗

NASA NTRS2003

Efficient Low Dissipative High Order Schemes for Multiscale MHD Flows: Minimization of Delta * B Numerical Error - II

The generalization of a class of low-dissipative high order filter finite difference schemes for long time wave propagation of shock/turbulence/combustion compressible viscous gas dynamic flows to compressible MHD equations for structured curvilinear grids has been developed. The new scheme consists of a divergence free preserving high order spatial base scheme with a filter approach which can be divergence-free preserving depending on the type of filter operator being used, the method of applying the filter step, and the type of flow problem to be considered. Several variants of the filter approach that cater to different flow types are proposed. These filters provide a natural and efficient way for the minimization of the divergence of the magnetic field (Delta * B) numerical error in the sense that no standard divergence cleaning is required. Performance evaluation of these variants, and the key role that the proper treatment of their corresponding numerical boundary conditions can play will be illustrated. Many levels of grid refinement and detailed comparison with several commonly used compressible MHD shock-capturing schemes will be sought. For certain MHD 2-D test problems, divergence free preservation of the magnetic fields of these filter schemes has been achieved.

Sjoegreen, Bjoern↗

NASA NTRS2012

Use of In Situ and Airborne Multiangle Data to Assess MODIS- and Landsat-based Estimates of Surface Albedo

The quantification of uncertainty of global surface albedo data and products is a critical part of producing complete, physically consistent, and decadal land property data records for studying ecosystem change. A current challenge in validating satellite retrievals of surface albedo is the ability to overcome the spatial scaling errors that can contribute on the order of 20% disagreement between satellite and field-measured values. Here, we present the results from an uncertain ty analysis of MODerate Resolution Imaging Spectroradiometer (MODIS) and Landsat albedo retrievals, based on collocated comparisons with tower and airborne multi-angular measurements collected at the Atmospheric Radiation Measurement Program s (ARM) Cloud and Radiation Testbed (CART) site during the 2007 Cloud and Land Surface Interaction Campaign (CLAS33 IC 07). Using standard error propagation techniques, airborne measurements obtained by NASA s Cloud Absorption Radiometer (CAR) were used to quantify the uncertainties associated with MODIS and Landsat albedos across a broad range of mixed vegetation and structural types. Initial focus was on evaluating inter-sensor consistency through assessments of temporal stability, as well as examining the overall performance of satellite-derived albedos obtained at all diurnal solar zenith angles. In general, the accuracy of the MODIS and Landsat albedos remained under a 10% margin of error in the SW(0.3 - 5.0 m) domain. However, results reveal a high degree of variability in the RMSE (root mean square error) and bias of albedos in both the visible (0.3 - 0.7 m) and near-infrared (0.3 - 5.0 m) broadband channels; where, in some cases, retrieval uncertainties were found to be in excess of 20%. For the period of CLASIC 07, the primary factors that contributed to uncertainties in the satellite-derived albedo values include: (1) the assumption of temporal stability in the retrieval of 500 m MODIS BRDF values over extended periods of cloud-contaminated observations; and (2) the assumption of spatial 45 and structural uniformity at the Landsat (30 m) pixel scale.

Roman, Miguel O.↗

NASA NTRSDate not supplied

Automated Unstructured Grid Adaptation on a Strut Fuel Injector at Hypervelocity Flow Conditions

Computational fluid dynamics (CFD) analysis is presented with the use of an automated unstructured grid adaptation tool on a strut fuel injector at hypervelocity flow conditions. The analysis was carried out with the VULCAN-CFD solver using Reynolds-averaged simulations (RAS). The hypervelocity flow conditions match the high Mach number flow of the experiments conducted as part of the Enhanced Injection and Mixing Project (EIMP) at the NASA Langley Research Center (LaRC). The current work utilizes an automated grid adaptation tool recently implemented into VULCAN-CFD, and explores this tool’s ability to solve high-speed mixing problems. Simulation results obtained using the unstructured adaptive grid approach are compared to those on a user generated structured grid. These results are evaluated by analyzing how efficiently comparable fidelity results are obtained from both adapted and structured simulations. In addition, two adaptation strategies were used to explore the impact on the final solution. In the current work, the unstructured grid adaptation tool automatically generates unstructured grids and performs adaptation of the grid based on a Hessian error estimate of a specified flow field parameter. Multiple adaptations were executed using each run strategy with the one-dimensional values of the mixing efficiency used to determine grid convergence and for comparison with the structured grid simulation results. It was found that the unstructured adaptive grid simulations were able to produce results that matched closely with those on structured grids using far fewer grid cells, and thus, requiring far less computational time to reach the solution. It was also discovered that the adaptation run strategy influenced the total number of grid cells and the efficiency with which a final grid-adapted solution was reached. Overall, the investigation demonstrated that the automated unstructured grid adaptation tool implemented in VULCAN-CFD is capable of accurately and efficiently solving complex highspeed mixing problems using only a fraction of the grid cells required to obtain comparable results using a user-generated structured grid.

grid adaptation↗

NASA NTRS2015

Full-Carpet Design of a Low-Boom Demonstrator Concept

The Cart3D adjoint-based design framework is used to mitigate the undesirable o -track sonic boom properties of a demonstrator concept designed for low-boom directly under the flight path. First, the requirements of a Cart3D design mesh are determined using a high-fidelity mesh adapted to minimize the discretization error of the CFD analysis. Low-boom equivalent area targets are then generated at the under-track and one off-track azimuthal position for the baseline configuration. The under-track target is generated using a trim- feasible low-boom target generation process, ensuring that the final design is not only low-boom, but also trimmed at the specified flight condition. The o -track equivalent area target is generated by minimizing the A-weighted loudness using an efficient adjoint-based approach. The configuration outer mold line is then parameterized and optimized to match the off-body pressure distributions prescribed by the low-boom targets. The numerical optimizer uses design gradients which are calculated using the Cart3D adjoint- based design capability. Optimization constraints are placed on the geometry to satisfy structural feasibility. The low-boom properties of the final design are verified using the adaptive meshing approach. This analysis quantifies the error associated with the CFD mesh that is used for design. Finally, an alternate mesh construction and target positioning approach offering greater computational efficiency is demonstrated and verified.

Ordaz, Irian↗

NASA NTRS1993

Robust on-off pulse control of flexible space vehicles

The on-off reaction jet control system is often used for attitude and orbital maneuvering of various spacecraft. Future space vehicles such as the orbital transfer vehicles, orbital maneuvering vehicles, and space station will extensively use reaction jets for orbital maneuvering and attitude stabilization. The proposed robust fuel- and time-optimal control algorithm is used for a three-mass spacing model of flexible spacecraft. A fuel-efficient on-off control logic is developed for robust rest-to-rest maneuver of a flexible vehicle with minimum excitation of structural modes. The first part of this report is concerned with the problem of selecting a proper pair of jets for practical trade-offs among the maneuvering time, fuel consumption, structural mode excitation, and performance robustness. A time-optimal control problem subject to parameter robustness constraints is formulated and solved. The second part of this report deals with obtaining parameter insensitive fuel- and time- optimal control inputs by solving a constrained optimization problem subject to robustness constraints. It is shown that sensitivity to modeling errors can be significantly reduced by the proposed, robustified open-loop control approach. The final part of this report deals with sliding mode control design for uncertain flexible structures. The benchmark problem of a flexible structure is used as an example for the feedback sliding mode controller design with bounded control inputs and robustness to parameter variations is investigated.

Wie, Bong↗

DOE OSTI2018

Configurational-Bias Monte Carlo Back-Mapping Algorithm for Efficient and Rapid Conversion of Coarse-Grained Water Structures into Atomistic Models

Coarse-grained molecular dynamics (MD) simulations represent a powerful approach to simulate longer time scale and larger length scale phenomena than those accessible to all-atom models. The gain in efficiency, however, comes at the cost of atomistic details. The reverse transformation, also known as back-mapping, of coarse grained beads into their atomistic constituents represents a major challenge. Most existing approaches are limited to specific molecules or specific force-fields and often rely on running a long time atomistic MD of the back-mapped configuration to arrive at an optimal solution. Such approaches are problematic when dealing with systems with high diffusion barriers. Here, we introduce a new extension of the configurational-bias-Monte-Carlo (CBMC) algorithm, which we term the crystalline-configurational-bias-Monte-Carlo (C-CBMC) algortihm, that allows rapid and efficient conversion of a coarse-grained model back into its atomistic representation. Although the method is generic, we use a coarse-grained water model as a representative example and demonstrate the back-mapping or reverse transformation for model systems ranging from the ice-liquid water interface to amorphous and crystalline ice configurations. A series of simulations using the TIP4P/Ice model are performed to compare the new CBMC method to several other standard Monte Carlo and Molecular Dynamics based back-mapping techniques. In all the cases, the C-CBMC algorithm is able to find optimal hydrogen bonded configuration many thousand evaluations/steps sooner than the other methods compared within this paper. For crystalline ice structures such as a hexagonal, cubic, and cubic-hexagonal stacking disorder structures, the C-CBMC was able to find structures that were between 0.05 and 0.1 eV/water molecule lower in energy than the ground state energies predicted by the other methods. Detailed analysis of the atomistic structures show a significantly better global hydrogen positioning when contrasted with the existing simpler back-mapping methods. The error in the RDFs of backmapped relative to reference configuration for the CCBMC, MD, and MC were found to be 6.9, 8.7, and 12.9 respectively for the hexagonal system. For the cubic system the relative error of the RDFs for the CCBMC, MD, and MC were found to be 18.2, 34.6, and 39.0 respectively. Finally, our results demonstrate the efficiency and efficacy of our new back-mapping approach, especially for crystalline systems where simple force-field based relaxations have a tendency to get trapped in local minima.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Reduced‐Order Modeling for Linearized Representations of Microphysical Process Rates

Abstract Representing cloud microphysical processes in large scale atmospheric models is challenging because many processes depend on the details of the droplet size distribution (DSD, the spectrum of droplets with different sizes in a cloud). While full or partial statistical moments of droplet size distributions are the typical variables used in bulk models, prognostic moments are limited in their ability to represent microphysical processes across the range of conditions experienced in the atmosphere. Microphysical parameterizations employing prognostic moments are known to suffer from structural uncertainty in their representations of inherently higher dimensional cloud processes, which limit model fidelity and lead to forecasting errors. Here we investigate how data‐driven reduced‐order modeling can be used to learn predictors for microphysical process rates in bulk microphysics schemes in an unsupervised manner from higher dimensional bin distributions. Using simulations characteristic of marine stratiform clouds, we simultaneously learn lower dimensional representations of droplet size distributions and predict the evolution of the microphysical state of the system. Droplet collision‐coalescence, the main process for generating warm rain, is estimated to have an intrinsic dimension of three. This intrinsic dimension provides a lower limit on the number of degrees of freedom needed to accurately represent collision‐coalescence in models. We demonstrate how deep learning based reduced‐order modeling can be used to discover intrinsic coordinates describing the microphysical state of the system, where process rates such as collision‐coalescence are globally linearized. These implicitly learned representations of the DSD retain more information about the DSD than typical moment‐based representations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Propagating sample variance uncertainties in redshift calibration: simulations, theory, and application to the COSMOS2015 data

ABSTRACT Cosmological analyses of galaxy surveys rely on knowledge of the redshift distribution of their galaxy sample. This is usually derived from a spectroscopic and/or many-band photometric calibrator survey of a small patch of sky. The uncertainties in the redshift distribution of the calibrator sample include a contribution from shot noise, or Poisson sampling errors, but, given the small volume they probe, they are dominated by sample variance introduced by large-scale structures. Redshift uncertainties have been shown to constitute one of the leading contributions to systematic uncertainties in cosmological inferences from weak lensing and galaxy clustering, and hence they must be propagated through the analyses. In this work, we study the effects of sample variance on small-area redshift surveys, from theory to simulations to the COSMOS2015 data set. We present a three-step Dirichlet method of resampling a given survey-based redshift calibration distribution to enable the propagation of both shot noise and sample variance uncertainties. The method can accommodate different levels of prior confidence on different redshift sources. This method can be applied to any calibration sample with known redshifts and phenotypes (i.e. cells in a self-organizing map, or some other way of discretizing photometric space), and provides a simple way of propagating prior redshift uncertainties into cosmological analyses. As a worked example, we apply the full scheme to the COSMOS2015 data set, for which we also present a new, principled SOM algorithm designed to handle noisy photometric data. We make available a catalogue of the resulting resamplings of the COSMOS2015 galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

C 60 -induced Devil's Staircase transformation on a Pb/Si(111) wetting layer

Density functional theory is used to study structural energetics of Pb vacancy cluster formation on C 60 /Pb/Si(111) to explain the unusually fast and error-free transformations between the “Devil's Staircase” (DS) phases on the Pb/Si(111) wetting layer at low temperature (~110K). The formation energies of vacancy clusters are calculated in C 60 /Pb/Si(111) as Pb atoms are progressively ejected from the initial dense Pb wetting layer. Vacancy clusters larger than five Pb atoms are found to be stable with seven being the most stable, while vacancy clusters smaller than five are highly unstable, which agrees well with the observed ejection rate of ~5 Pb atoms per C 60 . Furthermore, the high energy cost (~0.8 eV) for the small vacancy clusters to form indicates convincingly that the unusually fast transformation observed experimentally between the DS phases, upon C 60 adsorption at low temperature, cannot be the result of single-atom random walk diffusion but of correlated multi-atom processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗