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NASA NTRS2011

Determining the Optimal Number of Clusters with the Clustergram

Cluster analysis aids research in many different fields, from business to biology to aerospace. It consists of using statistical techniques to group objects in large sets of data into meaningful classes. However, this process of ordering data points presents much uncertainty because it involves several steps, many of which are subject to researcher judgment as well as inconsistencies depending on the specific data type and research goals. These steps include the method used to cluster the data, the variables on which the cluster analysis will be operating, the number of resulting clusters, and parts of the interpretation process. In most cases, the number of clusters must be guessed or estimated before employing the clustering method. Many remedies have been proposed, but none is unassailable and certainly not for all data types. Thus, the aim of current research for better techniques of determining the number of clusters is generally confined to demonstrating that the new technique excels other methods in performance for several disparate data types. Our research makes use of a new cluster-number-determination technique based on the clustergram: a graph that shows how the number of objects in the cluster and the cluster mean (the ordinate) change with the number of clusters (the abscissa). We use the features of the clustergram to make the best determination of the cluster-number.

Fluegemann, Joseph K.↗

NASA NTRS2017

Occurrence of Radio Minihalos in a Mass-Limited Sample of Galaxy Clusters

We investigate the occurrence of radio minihalos-diffuse radio sources of unknown origin observed in the cores of some galaxy clusters-in a statistical sample of 58 clusters drawn from the Planck Sunyaev-Zeldovich cluster catalog using a mass cut (M(sub 500) greater than 6 x 10(exp 14) solar mass). We supplement our statistical sample with a similarly sized nonstatistical sample mostly consisting of clusters in the ACCEPT X-ray catalog with suitable X-ray and radio data, which includes lower-mass clusters. Where necessary (for nine clusters), we reanalyzed the Very Large Array archival radio data to determine whether a minihalo is present. Our total sample includes all 28 currently known and recently discovered radio minihalos, including six candidates. We classify clusters as cool-core or non-cool-core according to the value of the specific entropy floor in the cluster center, rederived or newly derived from the Chandra X-ray density and temperature profiles where necessary (for 27 clusters). Contrary to the common wisdom that minihalos are rare, we find that almost all cool cores-at least 12 out of 15 (80%)-in our complete sample of massive clusters exhibit minihalos. The supplementary sample shows that the occurrence of minihalos may be lower in lower-mass cool-core clusters. No minihalos are found in non-cool cores or "warm cores." These findings will help test theories of the origin of minihalos and provide information on the physical processes and energetics of the cluster cores.

catalogs↗

DOE OSTI2021

Small uranium and oxygen interstitial clusters in UO 2 : An empirical potential study

The aggregation of defect clusters in UO 2 under irradiations creates dislocation loops and cavities, which in turn contribute to swelling of the fuels, leading to detrimental pellet-clad mechanical interactions. The kinetics of the defect clusters, however, have received less attention and are not well understood. As such, using two interatomic potentials, the Morelon potential and a many-body model by Cooper, Rushton, and Grimes (CRG), the energetics and kinetics of small uranium interstitial clusters, with and without bound oxygen interstitials, are investigated with molecular dynamics and accelerated molecular dynamics simulations. For the single bound anti-Schottky interstitial cluster (U i 2O i ), both potentials find the interstitialcy migration mechanism to be a low barrier migration mechanism. However, for the CRG potential, an oxygen Frenkel pair assisted interstitial cluster migration mechanism with a lower migration barrier is identified during accelerated molecular dynamics simulations. For the Morelon potential, the interstitial clusters have geometrically compact structures, and small interstitial clusters (two and three anti-Schottky clusters) are more mobile than the single bound anti-Schottky interstitial cluster; for the CRG potential, the interstitial clusters have geometrically non-compact structures, yielding a more complex energy landscape. The rapid migration of interstitials and interstitial clusters are important for the irradiation response of UO 2 and correlates well with the very low barriers reported in a few historic experimental studies.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2020

Constraining the masses of high-redshift clusters with weak lensing: Revised shape calibration testing for the impact of stronger shears and increased blending

Weak lensing measurements suffer from well-known shear estimation biases, which can be partially corrected for with the use of image simulations. Here we present an analysis of simulated images that mimic Hubble Space Telescope/Advance Camera for Surveys observations of high-redshift galaxy clusters, including cluster specific issues such as non-weak shear and increased blending. Our synthetic galaxies have been generated to have similar observed properties as the background-selected source samples studied in the real images. First, we used simulations with galaxies placed on a grid to determine a revised signal-to-noise-dependent (S/N KSB ) correction for multiplicative shear measurement bias, and to quantify the sensitivity of our KSB+ bias calibration to mismatches of galaxy or PSF properties between the real data and the simulations. Next, we studied the impact of increased blending and light contamination from cluster and foreground galaxies, finding it to be negligible for high-redshift (z > 0.7) clusters, whereas shear measurements can be affected at the ~1% level for lower redshift clusters given their brighter member galaxies. Finally, we studied the impact of fainter neighbours and selection bias using a set of simulated images that mimic the positions and magnitudes of galaxies in Cosmic Assembly Near-IR Deep Extragalactic Legacy Survey (CANDELS) data, thereby including realistic clustering. While the initial SExtractor object detection causes a multiplicative shear selection bias of –0.028 ± 0.002, this is reduced to –0.016 ± 0.002 by further cuts applied in our pipeline. Given the limited depth of the CANDELS data, we compared our CANDELS-based estimate for the impact of faint neighbours on the multiplicative shear measurement bias to a grid-based analysis, to which we added clustered galaxies to even fainter magnitudes based on Hubble Ultra Deep Field data, yielding a refined estimate of ~ –0.013. Our sensitivity analysis suggests that our pipeline is calibrated to an accuracy of ~0.015 once all corrections are applied, which is fully sufficient for current and near-future weak lensing studies of high-redshift clusters. As an application, we used it for a refined analysis of three highly relaxed clusters from the South Pole Telescope Sunyaev-Zeldovich survey, where we now included measurements down to the cluster core (r > 200 kpc) as enabled by our work. Compared to previously employed scales (r > 500 kpc), this tightens the cluster mass constraints by a factor 1.38 on average.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Scalable edge clustering of dynamic graphs via weighted line graphs

Timestamped relational datasets consisting of records (or connections) between pairs of entities are ubiquitous in network science. For applications like peer-to-peer communication, email, various social network interactions, and computer network security, it is useful to organize these records into groups based on how and when they are occurring. Weighted line graphs offer a natural way to model how records are related in such datasets but for large real-world graph topologies, building and utilizing the line graph is prohibitively expensive. Here, we present the framework to cluster the edges of a dynamic graph via the associated line graph that contains two major contributions. The first is a method to work with the line graph implicitly and the second is a distributed scale implementation of an agglomerative hierarchical graph clustering algorithm. We outline a novel hierarchical dynamic graph edge clustering approach that efficiently breaks massive relational datasets into small sets of edges containing events at various timescales. This is in stark contrast to traditional graph clustering algorithms that prioritize highly connected (clique-like) community structures. Our approach relies on constructing a sufficient subgraph of a weighted line graph and applying a hierarchical agglomerative clustering. This approach is related to scalable techniques from spatial clustering, nonlinear-dimension reduction, topological data analysis, and draws particular inspiration from HDBSCAN. As an edge clustering, this method yields an overlapping node clustering. Our algorithm is parallelizable and we demonstrate efficient clustering of a billion-scale, real-world dynamic graph into small edge sets that correlate in topology and time. The entire clustering process for a graph with tens of billions of edges takes just a few minutes of run time on 256 nodes of a distributed compute environment. We argue how the output of the edge clustering is useful for a multitude of data visualization and powerful machine learning tasks, both involving the original massive dynamic graph data and metadata associated with the nodes and edges. Finally, we describe how this approach can be extended to dynamic hypergraphs and dynamic graphs/hypergraphs with unstructured data living on vertices and edges.

Data Analysis↗

DOE OSTI2020

A joint SZ–X-ray–optical analysis of the dynamical state of 288 massive galaxy clusters

In this work, we use imaging from the first three years of the Dark Energy Survey to characterize the dynamical state of 288 galaxy clusters at 0.1 ≲ z ≲ 0.9 detected in the South Pole Telescope (SPT) Sunyaev–Zeldovich (SZ) effect survey (SPT-SZ). We examine spatial offsets between the position of the brightest cluster galaxy (BCG) and the centre of the gas distribution as traced by the SPT-SZ centroid and by the X-ray centroid/peak position from Chandra and XMM data. We show that the radial distribution of offsets provides no evidence that SPT SZ-selected cluster samples include a higher fraction of mergers than X-ray-selected cluster samples. We use the offsets to classify the dynamical state of the clusters, selecting the 43 most disturbed clusters, with half of those at z ≳ 0.5, a region seldom explored previously. We find that Schechter function fits to the galaxy population in disturbed clusters and relaxed clusters differ at z > 0.55 but not at lower redshifts. Disturbed clusters at z > 0.55 have steeper faint-end slopes and brighter characteristic magnitudes. Within the same redshift range, we find that the BCGs in relaxed clusters tend to be brighter than the BCGs in disturbed samples, while in agreement in the lower redshift bin. Possible explanations includes a higher merger rate, and a more efficient dynamical friction at high redshift. The red-sequence population is less affected by the cluster dynamical state than the general galaxy population.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

CCCP and MENeaCS: (updated) weak-lensing masses for 100 galaxy clusters

ABSTRACT Large area surveys continue to increase the samples of galaxy clusters that can be used to constrain cosmological parameters, provided that the masses of the clusters are measured robustly. To improve the calibration of cluster masses using weak gravitational lensing we present new results for 48 clusters at 0.05 < z < 0.15, observed as part of the Multi Epoch Nearby Cluster Survey, and re-evaluate the mass estimates for 52 clusters from the Canadian Cluster Comparison Project. Updated high-fidelity photometric redshift catalogues of reference deep fields are used in combination with advances in shape measurements and state-of-the-art cluster simulations, yielding an average systematic uncertainty in the lensing signal below 5 per cent, similar to the statistical uncertainty for our cluster sample. We derive a scaling relation with Planck measurements for the full sample and find a bias in the Planck masses of 1 − b = 0.84 ± 0.04 (stat) ±0.05 (syst). We find no statistically significant trend of the mass bias with redshift or cluster mass, but find that different selections could change the bias by up to 0.07. We find a gas fraction of 0.139 ± 0.014 (stat) for eight relaxed clusters in our sample, which can also be used to infer cosmological parameters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Optical selection bias and projection effects in stacked galaxy cluster weak lensing

ABSTRACT Cosmological constraints from current and upcoming galaxy cluster surveys are limited by the accuracy of cluster mass calibration. In particular, optically identified galaxy clusters are prone to selection effects that can bias the weak lensing mass calibration. We investigate the selection bias of the stacked cluster lensing signal associated with optically selected clusters, using clusters identified by the redMaPPer algorithm in the Buzzard simulations as a case study. We find that at a given cluster halo mass, the residuals of redMaPPer richness and weak lensing signal are positively correlated. As a result, for a given richness selection, the stacked lensing signal is biased high compared with what we would expect from the underlying halo mass probability distribution. The cluster lensing selection bias can thus lead to overestimated mean cluster mass and biased cosmology results. We show that the lensing selection bias exhibits a strong scale dependence and is approximately 20–60 per cent for ΔΣ at large scales. This selection bias largely originates from spurious member galaxies within ±20–60 $h^{-1}\, \rm Mpc$ along the line of sight, highlighting the importance of quantifying projection effects associated with the broad redshift distribution of member galaxies in photometric cluster surveys. While our results qualitatively agree with those in the literature, accurate quantitative modelling of the selection bias is needed to achieve the goals of cluster lensing cosmology and will require synthetic catalogues covering a wide range of galaxy–halo connection models.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

AutoEnRichness: A hybrid empirical and analytical approach for estimating the richness of galaxy clusters

ABSTRACT We introduce AutoEnRichness, a hybrid approach that combines empirical and analytical strategies to determine the richness of galaxy clusters (in the redshift range of 0.1 ≤ z ≤ 0.35) using photometry data from the Sloan Digital Sky Survey Data Release 16, where cluster richness can be used as a proxy for cluster mass. In order to reliably estimate cluster richness, it is vital that the background subtraction is as accurate as possible when distinguishing cluster and field galaxies to mitigate severe contamination. AutoEnRichness is comprised of a multistage machine learning algorithm that performs background subtraction of interloping field galaxies along the cluster line of sight and a conventional luminosity distribution fitting approach that estimates cluster richness based only on the number of galaxies within a magnitude range and search area. In this proof-of-concept study, we obtain a balanced accuracy of 83.20 per cent when distinguishing between cluster and field galaxies as well as a median absolute percentage error of 33.50 per cent between our estimated cluster richnesses and known cluster richnesses within r200. In the future, we aim for AutoEnRichness to be applied on upcoming large-scale optical surveys, such as the Legacy Survey of Space and Time and Euclid, to estimate the richness of a large sample of galaxy groups and clusters from across the halo mass function. This would advance our overall understanding of galaxy evolution within overdense environments as well as enable cosmological parameters to be further constrained.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Rates and properties of Type Ia supernovae in galaxy clusters within the dark energy survey

We identify 66 photometrically classified Type Ia supernovae (SNe Ia) from the Dark Energy Survey (DES) that have occurred within red-sequence selected galaxy clusters. We compare light-curve and host galaxy properties of the cluster SNe to 1024 DES SNe Ia located in field galaxies, the largest comparison of two such samples at high redshift (z > 0.1). We find that cluster SN light curves decline faster than those in the field (97.7 per cent confidence). However, when limiting these samples to host galaxies of similar colour and mass, there is no significant difference in the SN light-curve properties. Motivated by previous detections of a higher-normalized SN Ia delay-time distribution in galaxy clusters, we measure the intrinsic rate of SNe Ia in cluster and field environments. We find the average ratio of the SN Ia rate per galaxy between high-mass (⁠|$10\le \log \mathrm{(\mathit{ M}_{*}/{\rm \mathit{ M}}_{\odot })} \le 11.25$|⁠) cluster and field galaxies to be 0.594 ± 0.068. This difference is mass-dependent, with the ratio declining with increasing mass, which suggests that the stellar populations in cluster hosts are older than those in field hosts. We show that the mass-normalized rate (or SNe per unit mass) in massive–passive galaxies is consistent between cluster and field environments. Additionally, both of these rates are consistent with rates previously measured in clusters at similar redshifts. We conclude that in massive–passive galaxies, which are the dominant hosts of cluster SNe, the cluster delay-time distribution is comparable to the field.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Cosmological shocks around galaxy clusters: A coherent investigation with DES, SPT & ACT

We search for signatures of cosmological shocks in gas pressure profiles of galaxy clusters using the cluster catalogs from three surveys: the Dark Energy Survey (DES) Year 3, the South Pole Telescope (SPT) SZ survey, and the Atacama Cosmology Telescope (ACT) data releases 4, 5, and 6, and using thermal Sunyaev-Zeldovich (SZ) maps from SPT and ACT. The combined cluster sample contains around $10^5$ clusters with mass and redshift ranges $10^{13.7} < M_{\rm 200m}/M_\odot < 10^{15.5}$ and $0.1 < z < 2$, and the total sky coverage of the maps is $\approx 15,000 \,\,{\rm deg}^2$. We find a clear pressure deficit at $R/R_{\rm 200m}\approx 1.1$ in SZ profiles around both ACT and SPT clusters, estimated at $6\sigma$ significance, which is qualitatively consistent with a shock-induced thermal non-equilibrium between electrons and ions. The feature is not as clearly determined in profiles around DES clusters. We verify that measurements using SPT or ACT maps are consistent across all scales, including in the deficit feature. The SZ profiles of optically selected and SZ-selected clusters are also consistent for higher mass clusters. Those of less massive, optically selected clusters are suppressed on small scales by factors of 2-5 compared to predictions, and we discuss possible interpretations of this behavior. An oriented stacking of clusters -- where the orientation is inferred from the SZ image, the brightest cluster galaxy, or the surrounding large-scale structure measured using galaxy catalogs -- shows the normalization of the one-halo and two-halo terms vary with orientation. Finally, the location of the pressure deficit feature is statistically consistent with existing estimates of the splashback radius.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

RELICS: A Very Large ( θ E ~ 40") Cluster Lens—RXC J0032.1+1808

Extensive surveys with the Hubble Space Telescope over the past decade, targeting some of the most massive clusters in the sky, have uncovered dozens of galaxy cluster strong lenses. The massive cluster strong-lens scale is typically θ E ~ 10'' to ~30''–35'', with only a handful of clusters known with Einstein radii θ E ~ 40'' or above (for z source = 2, nominally). Here we report another very large cluster lens, RXC J0032.1+1808 (z = 0.3956), the second-richest cluster in the redMapper cluster catalog and the 85th most massive cluster in the Planck Sunyaev–Zel'dovich catalog. With our light-traces-mass and fully parametric approaches, we construct strong-lensing models based on 18 multiple images of five background galaxies newly identified in the Hubble data, mainly from the Reionization Lensing Cluster Survey (RELICS), in addition to a known sextuply imaged system in this cluster. Furthermore, we compare these models to Lenstool and GLAFIC models that were produced independently as part of the RELICS program. All models reveal a large effective Einstein radius of θ E ≃ 40'' (z source = 2), owing to the obvious concentration of substructures near the cluster center. Although RXC J0032.1+1808 has a very large critical area and high lensing strength, only three magnified high-redshift candidates are found within the field targeted by RELICS. Nevertheless, we expect many more high-redshift candidates will be seen in wider and deeper observations with Hubble or the James Webb Space Telescope. Finally, the comparison between several algorithms demonstrates that the total error budget is largely dominated by systematic uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Spectroscopic Confirmation of the Sixth Globular Cluster in the Fornax Dwarf Spheroidal Galaxy*

The Fornax dwarf spheroidal galaxy has an anomalous number of globular clusters, five, for its stellar mass. There is a longstanding debate about a potential sixth globular cluster (Fornax 6) that has recently been "rediscovered" in DECam imaging. We present new Magellan/M2FS spectroscopy of the Fornax 6 cluster and Fornax dSph. Combined with literature data we identify ~15–17 members of the Fornax 6 cluster, showing that this overdensity is indeed a star cluster and associated with the Fornax dSph. The cluster is significantly more metal-rich (mean metallicity of $\overline{[\mathrm{Fe}/{\rm{H}}]}$ = –0.71 ± 0.05) than the other five Fornax globular clusters (–2.5 < [Fe/H] < –1.4) and more metal-rich than the bulk of Fornax. We measure a velocity dispersion of ${5.6}_{-1.6}^{+2.0}\mathrm{km}\,{{\rm{s}}}^{-1}$ corresponding to an anomalously high mass-to-light of 15 < M/L < 258 at 90% confidence when calculated assuming equilibrium. Two stars inflate this dispersion and may be either Fornax field stars or as yet unresolved binary stars. Alternatively, the Fornax 6 cluster may be undergoing tidal disruption. Based on its metal-rich nature, the Fornax 6 cluster is likely younger than the other Fornax clusters, with an estimated age of ~2 Gyr when compared to stellar isochrones. The chemodynamics and star formation history of Fornax shows imprints of major events such as infall into the Milky Way, multiple pericenter passages, star formation bursts, and/or potential mergers or interactions. Any of these events may have triggered the formation of the Fornax 6 cluster.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2012

The Atacama Cosmology Telescope: ACT-CL J0102-4915 'EL GORDO', A Massive Merging Cluster at Redshift 0.87

We present a detailed analysis from new multi-wavelength observations of the exceptional galaxy cluster ACT-CL J0102−4915, likely the most massive, hottest, most X-ray luminous and brightest Sunyaev-Zel'dovich (SZ) effect cluster known at redshifts greater than 0.6. The Atacama Cosmology Telescope (ACT) collaboration discovered ACT-CL J0102−4915 as the most significant Sunyaev-Zeldovich (SZ) decrement in a sky survey area of 755 square degrees. Our VLT/FORS2 spectra of 89 member galaxies yield a cluster redshift, z = 0.870, and velocity dispersion, sigma(sub gal) = 1321+/-106 km s−1. Our Chandra observations reveal a hot and X-ray luminous system with an integrated temperature of T(sub X) = 14.5+/-1.0 keV and 0.5-2.0 keV band luminosity of L(sub X) = (2.19+/-0.11)×10(sup 45) h(sup −2)(sub 70) erg s−1. We obtain several statistically consistent cluster mass estimates; using empirical mass scaling relations with velocity dispersion, X-ray Y(sub X), and integrated SZ distortion, we estimate a cluster mass of M(sub 200a) = (2.16+/-0.32)×1015 h(sup −1)(sub 70) solar mass. We constrain the stellar content of the cluster to be less than 1% of the total mass, using Spitzer IRAC and optical imaging. The Chandra and VLT/FORS2 optical data also reveal that ACT-CL J0102−4915 is undergoing a major merger between components with a mass ratio of approximately 2 to 1. The X-ray data show significant temperature variations from a low of 6.6+/-0.7 keV at the merging low-entropy, high-metallicity, cool core to a high of 22+/-6 keV. We also see a wake in the X-ray surface brightness and deprojected gas density caused by the passage of one cluster through the other. Archival radio data at 843 MHz reveal diffuse radio emission that, if associated with the cluster, indicates the presence of an intense double radio relic, hosted by the highest redshift cluster yet. ACT-CL J0102−4915 is possibly a high-redshift analog of the famous Bullet Cluster. Such a massive cluster at this redshift is rare, although consistent with the standard ΛCDM cosmology in the lower part of its allowed mass range. Massive, highredshift mergers like ACT-CL J0102−4915 are unlikely to be reproduced in the current generation of numerical N-body cosmological simulations.

cosmology observations↗

NASA NTRS2023

Cosmological Shocks Around Galaxy Clusters: A Coherent Investigation With DES, SPT & ACT

We search for signatures of cosmological shocks in gas pressure profiles of galaxy clusters using the cluster catalogues from three surveys: the Dark Energy Survey (DES) Year 3, the South Pole Telescope (SPT) SZ survey, and the Atacama Cosmology Telescope (ACT) data releases 4, 5, and 6, and using thermal Sunyaev–Zeldovich (SZ) maps from SPT and ACT. The combined cluster sample contains around 105 clusters with mass and redshift ranges 10 13.7 200m /M ⊙ <10 15.5 and 0.1 < z < 2, and the total sky coverage of the maps is ≈15000deg 2 ⁠. We find a clear pressure deficit at R/R 200m ≈ 1.1 in SZ profiles around both ACT and SPT clusters, estimated at 6σ significance, which is qualitatively consistent with a shock-induced thermal non-equilibrium between electrons and ions. The feature is not as clearly determined in profiles around DES clusters. We verify that measurements using SPT or ACT maps are consistent across all scales, including in the deficit feature. The SZ profiles of optically selected and SZ-selected clusters are also consistent for higher mass clusters. Those of less massive, optically selected clusters are suppressed on small scales by factors of 2–5 compared to predictions, and we discuss possible interpretations of this behaviour. An oriented stacking of clusters – where the orientation is inferred from the SZ image, the brightest cluster galaxy, or the surrounding large-scale structure measured using galaxy catalogues – shows the normalization of the one-halo and two-halo terms vary with orientation. Finally, the location of the pressure deficit feature is statistically consistent with existing estimates of the splashback radius.

galaxies↗

DOE OSTI2023

Aggregation of Size-Selected Oxide Clusters Deposited onto Au(111)

Kinetic Monte Carlo (kMC) simulations along with density functional theory (DFT) calculations were used to investigate the aggregation of size-selected Nb 3 O y (y = 5, 6, 7) clusters deposited onto the Au(111) surface. Recent STM experiments showed that the cluster binding sites and sizes of the cluster assemblies on the Nb 3 O y /Au(111) surfaces strongly depend on the stoichiometry of the clusters, i.e., the oxygen-to-niobium ratio. To better understand the origins of these differences, kMC simulations of the nucleation and growth of cluster assemblies were performed using energy barriers for diffusion and intercluster interactions estimated from DFT calculations of cluster binding and dimerization energies, respectively. Comparisons of the kMC simulations with STM images of the as-deposited Nb 3 O y /Au(111) surfaces at RT and after high temperature annealing were used to further optimize the energetics and gauge the importance of nearest neighbor interactions. The kMC simulations demonstrate that the assembly of Nb 3 O y clusters on Au(111) are largely controlled by the magnitude of the barriers for diffusion and interparticle-bond formation, while changes at higher temperatures are sensitive to the binding energies between nearest neighbors. Simulations for the Nb 3 O 5 and Nb 3 O 6 clusters, which exhibit smaller cluster assembly sizes in STM, required larger diffusion barriers as well as different barriers for interparticle binding, which reflected differences in DFT calculated dimerization energies. Furthermore, the results demonstrate the effectiveness of combined DFT and kMC calculations for understanding how the stoichiometry affects the aggregation of small oxide clusters on a metal surface.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Unveiling Synergetic Photocatalytic Activity from Heterometallic Ti/Ce Clusters

Titanium-oxo clusters, with their robust structure and suitable optical and electronic properties, have been widely investigated as photocatalysts. Heterometallic Ti/M-oxo clusters provide additional tunability and functionality, which enable systematic structure-activity investigations to elucidate reaction mechanisms and improve catalyst de-sign. Incorporating cerium into Ti-oxo clusters can provide additional redox (Ce IV /Ce III ) and oxygen harvesting ability, but to date only limited number of structurally defined titanium-cerium (Ti/Ce) clusters have been reported due to their synthetic challenges. Herein, we report the synthesis and photocatalytic properties of two structurally defined Ti/Ce-oxo clusters, Ti 8 Ce 2 (BA) 16 and Ti 9 Ce 4 (BA) 20 , as well as a TiCe-BA cluster with a calculated formula of Ti 20 Ce 9 O 36 (BA) 42 . Photocatalytic study of these clusters demonstrates that the amount of Ce 3+ species greatly impacts its photocatalytic oxidation performance, and their superior photocatalytic reactivity towards aerobic alcohol oxidation can be contributed to the synergistic effects of the multiple radical species generated upon light absorption. Furthermore, this work represents a significant milestone in the construction of stable Ti/Ce-oxo clusters, enriching the current library of known heterometallic Ti/M-oxo clusters, and providing a series of crystalline materials with great promise of photo-luminescence and photovoltaic chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Molecular dynamics study of interstitial He clusters in nickel

This study presents a molecular dynamics analysis focusing on the behavior of interstitial helium (He) clusters in nickel (Ni), examining their formation, stability, and migration energetics. Consistent with previous research, we found that the binding energies of interstitial helium within a helium cluster are positive and increase with the cluster size, indicating a preference for helium atoms to cluster together. However, our findings also reveal that while the formation energy increases monotonically with cluster size, the increase in binding energy is non-monotonic. Importantly, small He clusters were observed to be thermally unstable at reactor operational temperatures (approximately 600 K), with the He 2 cluster exhibiting instability even at room temperature. With a binding energy of 0.49 eV for a He 4 cluster, we hypothesize that for helium bubbles to form via homogeneous nucleation (i.e., through trap mutation) at reactor operating temperatures, the helium concentration must be high enough to facilitate the formation of helium clusters of at least size 4 or larger. As expected, interstitial helium and small helium clusters are highly mobile. This mobility was observed not only at room temperature but also at temperatures as low as approximately 200 K. Furthermore, the mean squared displacement method has been utilized to determine the migration barriers and the corresponding prefactors for clusters ranging from He 1 to He 6

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗