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NASA NTRS2000

The Distance and Mass of the Galaxy Cluster Abell 1995 Derived from Sunyaev-Zeldovich Effect and X-Ray Measurements

We present multiwavelength observations of the Abell 1995 galaxy cluster. From an analysis of X-ray spectroscopy and imaging data, we derive the electron temperature, cluster core radius, and central electron number density. Using optical spectroscopy of 15 cluster members, we derive an accurate cluster redshift and velocity dispersion. Finally, the interferometric imaging of the Sunyaev-Zeldovich effect toward Abell 1995 at 28.5 GHz provides a measure of the integrated pressure through the cluster. The X-ray and Sunyaev-Zeldovich effect observations are combined to determine the angular diameter distance to the cluster of D(sub A) = 1294(sup +294 +438, sub -283 -458) Mpc (Statistical followed by systematic uncertainty), implying a Hubble constant of H(sub 0) = 52.2(sup +11.4 +18.5, sub -11.9 -17.7) km/s.Mpc for Omega(sub M) = 0.3 and Omega(sub lambda) = 0.7. We find a best-fit H(sub 0) of 46 km/s.Mpc for the Omega(sub M) = 1 and Omega(sub lambda) = 0 cosmology, and 48 km/s.Mpc for Omega(sub M) = 0.3 and Omega(sub lambda) = 0.0. The X-ray data are also used to derive a total cluster mass of M(sup HSE, sub tot)(r(sub 500)) = 5.18(sup +0.62, sub -0.48) x 10(exp 14)/h solar mass; the optical velocity dispersion yields an independent and consistent estimate of M(sup virial, sub tot)(r(sub 500)) = 6.35(sup +1.51, sub -1.19) X 10(exp 14) /h solar mass. Both of the total mass estimates are evaluated at a fiducial radius, r(sub 500) = 830 /h kpc, where the overdensity is 500 times the critical density. The total cluster mass is then combined with gas mass measurements to determine a cluster gas mass fraction of F(sub g) = 0.056(sup +0.010, sub -0.013) /h(sup 3/2) in combination with recent baryon density constraints, the measured gas mass fraction yields an upper limit on the mass density parameter of Omega(sub M) h(sup 1/2) <= 0.34(sup +/0.06, sub 0.05.

Patel, Sandeep K.↗

NASA NTRS2003

Constraints on the Energy Content of the Universe from a Combination of Galaxy Cluster Observables

We demonstrate that constraints on cosmological parameters from the distribution of clusters as a function of redshift (dN/dz) are complementary to accurate angular diameter distance (D(sub A)) measurements to clusters, and their combination significantly tightens constraints on the energy density content of the Universe. The number counts can be obtained from X-ray and/or SZ (Sunyaev-Ze'dovich effect) surveys, and the angular diameter distances can be determined from deep observations of the intra-cluster gas using their thermal bremsstrahlung X-ray emission and the SZ effect. We combine constraints from simulated cluster number counts expected from a 12 deg(sup 2) SZ cluster survey and constraints from simulated angular diameter distance measurements based on the X-ray/SZ method assuming a statistical accuracy of 10% in the angular diameter distance determination of 100 clusters with redshifts less than 1.5. We find that Omega(sub m), can be determined within about 25%, Omega(sub lambda) within 20% and w within 16%. We show that combined dN/dz+(sub lambda) constraints can be used to constrain the different energy densities in the Universe even in the presence of a few percent redshift dependent systematic error in D(sub lambda). We also address the question of how best to select clusters of galaxies for accurate diameter distance determinations. We show that the joint dN/dz+ D(lambda) constraints on cosmological parameters for a fixed target accuracy in the energy density parameters are optimized by selecting clusters with redshift upper cut-offs in the range 0.55 approx. less than 1. Subject headings: cosmological parameters - cosmology: theory - galaxies:clusters: general

Molnar, Sandor M.↗

NASA NTRS2006

Performance Assessment of the Optical Transient Detector and Lightning Imaging Sensor: Clustering Algorithm - Part 2

We describe the clustering algorithm used by the Lightning Imaging Sensor (LIS) and the Optical Transient Detector (OTD) for combining the lightning pulse data into events, groups, flashes, and areas. Events are single pixels that exceed the LIS/OTD background level during a single frame (2 ms). Groups are clusters of events that occur within the same frame and in adjacent pixels. Flashes are clusters of groups that occur within 330 ms and either 5.5 km (for LIS) or 16.5 km (for OTD) of each other. Areas are clusters of flashes that occur within 16.5 km of each other. Many investigators are utilizing the LIS/OTD flash data; therefore, we test how variations in the algorithms for the event group and group-flash clustering affect the flash count for a subset of the LIS data. We divided the subset into areas with low (1-3), medium (4-15), high (16-63), and very high (64+) flashes to see how changes in the clustering parameters affect the flash rates in these different sizes of areas. We found that as long as the cluster parameters are within about a factor of two of the current values, the flash counts do not change by more than about 20%. Therefore, the flash clustering algorithm used by the LIS and OTD sensors create flash rates that are relatively insensitive to reasonable variations in the clustering algorithms.

Mach, Douglas M.↗

NASA NTRS2007

Radio Sources Toward Galaxy Clusters at 30 GHz

Extra-galactic radio sources are a significant contaminant in cosmic microwave background and Sunyaev-Zeldovich effect experiments. Deep interferometric observations with the BIMA and OVRO arrays are used to characterize the spatial, spectral, and flux distributions of radio sources toward massive galaxy clusters at 28.5 GHz. We compute counts of mJy source fluxes from 89 fields centered on known massive galaxy clusters and 8 non-cluster fields. We find that source counts in the inner regions of the cluster fields (within 0.5 arcmin of the cluster center) are a factor of 8.9 (+4.2 to -3.8) times higher than counts in the outer regions of the cluster fields (radius greater than 0.5 arcmin). Counts in the outer regions of the cluster fields are in turn a factor of 3.3 (+4.1 -1.8) greater than those in the noncluster fields. Counts in the non-cluster fields are consistent with extrapolations from the results of other surveys. We compute spectral indices of mJy sources in cluster fields between 1.4 and 28.5 GHz and find a mean spectral index of al[ja = 0.66 with an rms dispersion of 0.36, where flux S varies as upsilon(sup -alpha). The distribution is skewed, with a median spectral index of 0.72 and 25th and 75th percentiles of 0.51 and 0.92, respectively. This is steeper than the spectral indices of stronger field sources measured by other surveys.

Coble, K.↗

NASA NTRS2010

Too Little, Too Late: How the Tidal Evolution of Hot Jupiters Affects Transit Surveys of Clusters

The tidal evolution of hot Jupiters may change the efficiency of transit surveys of stellar clusters. The orbital decay that hot Jupiters suffer may result in their destruction, leaving fewer transiting planets in older clusters. We calculate the impact tidal evolution has for different assumed stellar populations, including that of 47 Tuc, a globular cluster that was the focus of an intense HST search for transits. We find that in older clusters one expects to detect fewer transiting planets by a factor of two for surveys sensitive to Jupiter-like planets in orbits out to 0.5 AU, and up to a factor of 25 for surveys sensitive to Jupiter-like planets in orbits out to 0.08 AU. Additionally, tidal evolution affects the distribution of transiting planets as a function of semi-major axis, producing larger orbital period gaps for transiting planets as the age of the cluster increases. Tidal evolution can explain the lack of detected exoplanets in 47 Tuc without invoking other mechanisms. Four open clusters residing within the Kepler fields of view have ages that span 0.4-8 Gyr-if Kepler can observe a significant number of planets in these clusters, it will provide key tests for our tidal evolution hypothesis. Finally, our results suggest that observers wishing to discover transiting planets in clusters must have sufficient accuracy to detect lower mass planets, search larger numbers of cluster members, or have longer observation windows to be confident that a significant number of transits will occur for a population of stars.

Debes, John H.↗

NASA NTRS2011

Observational and Numerical Diagnostics of Galaxy Cluster Outer Regions

Aims. We present the analysis of a local (z = 0.04 - 0.2) sample of 31 galaxy clusters with the aim of measuring the density of the X-ray emitting gas in cluster outskirts. We compare our results with numerical simulations to set constraints on the azimuthal symmetry and gas clumping in the outer regions of galaxy clusters. Methods. We exploit the large field-of-view and low instrumental background of ROSAT/PSPC to trace the density of the intracluster gas out to the virial radius. We perform a stacking of the density profiles to detect a signal beyond r(sub 200) and measure the typical density and scatter in cluster outskirts. We also compute the azimuthal scatter of the profiles with respect to the mean value to look for deviations from spherical symmetry. Finally, we compare our average density and scatter profiles with the results of numerical simulations. Results. As opposed to several recent results, we observe a steepening of the density profiles beyond approximately 0.3r(sub 500). Comparing our density profiles with simulations, we find that non-radiative runs predict too steep density profiles, whereas runs including additional physics and/or gas clumping are in better agreement with the observed gas distribution. We note a systematic difference between cool-core and non-cool core clusters beyond approximately 0.3r(sub 200), which we explain by a different distribution of the gas in the two classes. Beyond approximately r(sub 500), galaxy clusters deviate significantly from spherical symmetry, with only little differences between relaxed and disturbed systems. We find good agreement between the observed and predicted scatter profiles, but only when the 1% densest clumps are filtered out in the simulations. Conclusions. The general trend of steepening density around the virial radius indicates that the shallow density profiles found in several recent works were probably obtained along particular directions (e.g., filaments) and are not representative of the typical behavior of clusters. Comparing our results with numerical simulations, we find that non-radiative simulations fail to reproduce the gas distribution, even well outside cluster cores. Therefore, a detailed treatment of gas cooling, star formation, clumping, and AGN feedback is required to construct realistic models of cluster outer regions.

Eckert, D.↗

NASA NTRS2011

The Atacama Cosmology Telescope: ACT-CL J0102-4215 "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(gal) +/- 1321 106 km s-1. Our Chandra observations reveal a hot and X-ray luminous system with an integrated temperature of T(X) = 14:5 +/- 0:1 keV and 0.5 2.0 keV band luminosity of L(X) = (2:19 0:11) 1045 h(exp -2)70erg s-1. We obtain several statistically consistent cluster mass estimates; using empirical mass scaling relations with velocity dispersion, X-ray Y(X) , and integrated SZ distortion, we estimate a cluster mass of M(200) = (2:16 +/- 0:32) 10(exp 15) h(exp-1) 70M compared to the Sun. 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 from which we estimate a merger speed of around 1300 km s(exp -1) for an assumed merger timescale of 1 Gyr. ACTCL 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 CDM cosmology in the lower part of its allowed mass range. Massive, high-redshift mergers like ACT-CL J0102-4915 are unlikely to be reproduced in the current generation of numerical N-body cosmological simulations.

Menanteau, Felipe↗

NASA NTRS2012

The Outer Limits of Galaxy Clusters: Observations to the Virial Radius with Suzaku, XMM,and Chandra

The outskirts of galaxy clusters, near the virial radius, remain relatively unexplored territory and yet are vital to our understanding of cluster growth, structure, and mass. In this presentation, we show the first results from a program to constrain the sate of the outer intra-cluster medium (ICM) in a large sample of galaxy clusters, exploiting the strengths of three complementary X-ray observatories: Suzaku (low, stable background), XMM-Newton (high sensitivity),and Chandra (good spatial resolution). By carefully combining observations from the cluster core to beyond r200, we are able to identify and reduce systematic uncertainties that would impede our spatial and spectral analysis using a single telescope. Our sample comprises nine clusters at z is approximately 0.1-0.2 fully covered in azimuth to beyond r200, and our analysis indicates that the ICM is not in hydrostatic equilibrium in the cluster outskirts, where we see clear azimuthal variations in temperature and surface brightness. In one of the clusters, we are able to measure the diffuse X-ray emission well beyond r200, and we find that the entropy profile and the gas fraction are consistent with expectations from theory and numerical simulations. These results stand in contrast to recent studies which point to gas clumping in the outskirts; the extent to which differences of cluster environment or instrumental effects factor in this difference remains unclear. From a broader perspective, this project will produce a sizeable fiducial data set for detailed comparison with high-resolution numerical simulations.

Miller, Eric D.↗

NASA NTRS2012

A Massive, Cooling-Flow-Induced Starburst in the Core of a Highly Luminous Galaxy Cluster

In the cores of some galaxy clusters the hot intracluster plasma is dense enough that it should cool radiatively in the cluster s lifetime, leading to continuous "cooling flows" of gas sinking towards the cluster center, yet no such cooling flow has been observed. The low observed star formation rates and cool gas masses for these "cool core" clusters suggest that much of the cooling must be offset by astrophysical feedback to prevent the formation of a runaway cooling flow. Here we report X-ray, optical, and infrared observations of the galaxy cluster SPT-CLJ2344-4243 at z = 0.596. These observations reveal an exceptionally luminous (L(sub 2-10 keV) = 8.2 10(exp 45) erg/s) galaxy cluster which hosts an extremely strong cooling flow (M(sub cool) = 3820 +/- 530 Stellar Mass/yr). Further, the central galaxy in this cluster appears to be experiencing a massive starburst (740 +/- 160 Stellar Mass/ yr), which suggests that the feedback source responsible for preventing runaway cooling in nearby cool core clusters may not yet be fully established in SPT-CLJ2344-4243. This large star formation rate implies that a significant fraction of the stars in the central galaxy of this cluster may form via accretion of the intracluster medium, rather than the current picture of central galaxies assembling entirely via mergers.

McDonald, M.↗

NASA NTRS2023

Galaxy Clusters at z∼1 Imaged by ALMA with the Sunyaev–Zel’dovich Effect

We present high angular resolution measurements of the thermal Sunyaev–Zel’dovich effect (SZE) toward two galaxy clusters, RCS J2319+0038 at z = 0.9 and HSC J0947−0119 at z = 1.1, by the Atacama Large Millimeter/submillimeter Array (ALMA) in Band 3. They are supplemented with available Chandra X-ray data, optical data taken by Hyper Suprime-Cam on Subaru, and millimeter-wave SZE data from the Atacama Cosmology Telescope. Taking into account departures from spherical symmetry, we have reconstructed non-parametrically the inner pressure profile of two clusters as well as electron temperature and density profiles for RCS J2319+0038. This is one of the first such measurements for an individual cluster at z≳0.9⁠. We find that the inner pressure profile of both clusters is much shallower than that of local cool-core clusters. Our results consistently suggest that RCS J2319+0038 hosts a weak cool core, where radiative cooling is less significant than in local cool cores. On the other hand, HSC J0947−0119 exhibits an even shallower pressure profile than RCS J2319+0038 and is more likely to be a non-cool-core cluster. The SZE centroid position is offset by more than 140 h −1 70 kpc from the peaks of galaxy distribution in HSC J0947−0119, suggesting a stronger influence of mergers in this cluster. We conclude that these distant clusters are at a very early stage of developing the cool cores typically found in clusters at lower redshifts.

Intracluster medium↗

DOE OSTI2020

Evolution of the Thermodynamic Properties of Clusters of Galaxies out to Redshift of 1.8

The thermodynamic properties of the hot plasma in galaxy clusters retains information on the processes leading to the formation and evolution of the gas in their deep, dark matter potential wells. These processes are dictated not only by gravity but also by gas physics, e.g. AGN feedback and turbulence. In this work, we study the thermodynamic properties, e.g. density, temperature, pressure, and entropy, of the most massive and the most distant ($z > 1.2$) SPT-selected clusters, and compare them with those of the nearby clusters ($z<0.1$) to constrain their evolution as a function of time and radius. We find that thermodynamic properties in the outskirts of high redshift clusters are remarkably similar to the low redshift clusters, and their evolution follows the prediction of the self-similar model. Their intrinsic scatter is larger, indicating that the physical properties that lead to the formation and virialization of cluster outskirts show evolving variance. On the other hand, thermodynamic properties in the cluster cores deviates significantly from self-similarity indicating that the processes that regulate the core are already in place in these very high redshift clusters. This result is supported by the unevolving physical scatter of all thermodynamic quantities in cluster cores.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

The role of excess vacancies in stabilizing solute clusters in low-alloy steels

The formation of solute clusters in irradiated low-alloy steels, such as reactor pressure vessel steels, is a critical cause of radiation hardening and embrittlement. However, the chemical interactions among solute elements and excess vacancies remain to be fully understood. This study employs density functional theory, cluster expansion, and lattice-based Monte Carlo simulations to examine the stability and morphology of nano-size coherent solute clusters with excess vacancies. The findings reveal that excess vacancies are crucial in stabilizing and promoting the growth of Mn-Ni-Si-vacancy clusters. A minimum of seven vacancies is required for stable nucleation and growth of these clusters. These Mn-Ni-Si clusters act as defect sinks, effectively trapping and absorbing mobile vacancies generated under irradiation. Furthermore, phosphorus (P) preferentially dissolves in Mn-Ni-Si clusters due to chemical coupling with vacancies. In conclusion, this study offers new insights into solute-vacancy interactions, enhancing our understanding of solute-defect cluster formation and embrittlement in low-alloy steels.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Evolution of Structure and Magnetism in FeCl 2 and FeCl 3 : From Clusters to Monolayers

In this work, we address one of the most fundamental questions in cluster science─how do the structure and properties evolve from clusters to crystals? Using density functional theory (DFT), we focus our study on the evolution of structure and magnetism in iron-chloride systems, from clusters to monolayers. The choice of this system is motivated by the recent experimental confirmation of one of the author’s earlier theoretical prediction that the FeCl 2 cluster is magnetic with a spin magnetic moment of 4 μ B localized at the Fe site, while its dimer, Fe 2 Cl 4 , is antiferromagnetic. Similarly, FeCl 3 cluster is magnetic with a total spin magnetic moment of 5 μ B , with 4 μ B localized at the Fe site and 1 μ B distributed over the Cl sites. The dimer clusters Fe 2 Cl 4 and Fe 2 Cl 6 have an antiferromagnetic ground state, and upon Li-functionalization, both can be magnetically transformed from antiferromagnetic to ferromagnetic states. In contrast, FeCl 2 and FeCl 3 monolayers exhibit different magnetic ground states in their periodic forms: FeCl 2 is ferromagnetic (FM), but in FeCl 3 , the antiferromagnetic (AFM) and FM states are energetically nearly degenerate. Such a difference arises due to the different chemical coordination of the Fe atoms with the Cl atoms, caused by their different oxidation states, which is +2 in FeCl 2 and +3 in FeCl 3 , respectively. Interestingly, Li-functionalization allows both FeCl 3 and FeCl 2 monolayers to be ferromagnetic. Our study highlights that several, but not all, electronic and magnetic characteristics of isolated clusters are preserved in the extended periodic structures. This systematic investigation of iron-halide clusters is expected to inspire further experimental and theoretical exploration into the magnetism of other transition metal halides.

cluster chemistry↗

DOE OSTI2024

Formation and transformation of iron oxy-hydroxide precursor clusters to ferrihydrite

Iron (Fe) oxy-hydroxide minerals such as ferrihydrite (Fh) are ubiquitous in Earth-surface environments and important in biogeochemical element cycling. Recent research has suggested that their formation is preceded by the precipitation of ultrasmall (~1 nm) Keggin-like Fe oxy-hydroxide clusters. However, relatively little is understood about the structure of the precursor clusters and the impacts of pH and time on their growth and transformation to more stable phases. Here, we used a new method that involves mixed flow reactors (MFR) to synthesize these Fe oxy-hydroxide precursor clusters at pH 1.0, 1.5, 2.5, and 4.5. In situ and ex situ synchrotron scattering measurements and laboratory small-angle X-ray scattering (SAXS) were used to study the structure and size of Fe oxy-hydroxide clusters and their transformation products, respectively. Results show that with increasing pH, the particle size and structural order of samples increase, forming solids that resemble 2-line Fh at pH 4.5. The experimental data were compared with X-ray pair distribution functions (PDF) calculated for a range of Fe(III) oxyhydroxide clusters, including Fe 13 Keggin isomers computed previously using density functional theory (DFT), which yielded at best only partial agreement at short range (<5 Å). Aging of the clusters synthesized at pH 1.5 and 2.5 results in growth and transformation via Ostwald ripening to mixtures of goethite (Gt) and lepidocrocite (Lp). This process was inhibited by immediately reacting the early-formed clusters with phosphate (PO 4 3– ), suggesting that oxyanion surface complexes can stabilize the initial clusters by preventing growth and crystallization to more stable phases.

58 GEOSCIENCES↗

DOE OSTI2022

Synthesizing Stellar Populations in South Pole Telescope Galaxy Clusters. I. Ages of Quiescent Member Galaxies at 0.3 < $\textit{z}$ < 1.4

Using stellar population synthesis models to infer star formation histories (SFHs), we analyze photometry and spectroscopy of a large sample of quiescent galaxies that are members of Sunyaev–Zel'dovich (SZ)-selected galaxy clusters across a wide range of redshifts. We calculate stellar masses and mass-weighted ages for 837 quiescent cluster members at 0.3 < $\textit{z}$ < 1.4 using rest-frame optical spectra and the Python-based Prospector framework, from 61 clusters in the SPT-GMOS Spectroscopic Survey (0.3 < $\textit{z}$ < 0.9) and three clusters in the SPT Hi-z cluster sample (1.25 < $\textit{z}$ < 1.4). We analyze spectra of subpopulations divided into bins of redshift, stellar mass, cluster mass, and velocity-radius phase-space location, as well as by creating composite spectra of quiescent member galaxies. We find that quiescent galaxies in our data set sample a diversity of SFHs, with a median formation redshift (corresponding to the lookback time from the redshift of observation to when a galaxy forms 50% of its mass, $t_{50}$) of $\textit{z}$ = 2.8 ± 0.5, which is similar to or marginally higher than that of massive quiescent field and cluster galaxy studies. We also report median age–stellar mass relations for the full sample (age of the universe at $t_{50}$ (Gyr) = 2.52 (±0.04)–1.66 (±0.12) log$_{10}(M/10^{11}M_⊙$)) and recover downsizing trends across stellar mass; we find that massive galaxies in our cluster sample form on aggregate ~0.75 Gyr earlier than lower-mass galaxies. We also find marginally steeper age–mass relations at high redshifts, and report a bigger difference in formation redshifts across stellar mass for fixed environment, relative to formation redshifts across environment for fixed stellar mass.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Deconvolute individual genomes from metagenome sequences through short read clustering

Metagenome assembly from short next-generation sequencing data is a challenging process due to its large scale and computational complexity. Clustering short reads by species before assembly offers a unique opportunity for parallel downstream assembly of genomes with individualized optimization. However, current read clustering methods suffer either false negative (under-clustering) or false positive (over-clustering) problems. Here we extended our previous read clustering software, SpaRC, by exploiting statistics derived from multiple samples in a dataset to reduce the under-clustering problem. Using synthetic and real-world datasets we demonstrated that this method has the potential to cluster almost all of the short reads from genomes with sufficient sequencing coverage. The improved read clustering in turn leads to improved downstream genome assembly quality.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Computational study of the adsorption of bimetallic clusters on alumina substrate

We performed computational investigation of the adsorption of bimetallic Pd 3 M 2 (where M changes from Ag, Au, Co, Cu, Mn, Ni, Pt, and Ru) cluster on the hydroxylated alumina surface. Previously, it was shown that small silver cluster can control the rate of discharge at the cathode of lithium-oxygen battery. The gap near the fermi energy was shown to control the oxygen reduction, an important reaction for LiO 2 formation. Controlling the gap would ultimately control the rate of LiO 2 formation. One can vary the size of the cluster to vary the gap, however, this "knob" provides limited variance in the gap. Alloying, in combination with size variation offer a much wider control of the gap, hence the LiO 2 formation. Using Density Functional Theory (DFT), we determined the most stable geometry of the bimetallic clusters Pd 3 M 2 and calculated the binding energies of these clusters on the alumina substrate which ranges from 0.2 eV to 0.25 eV depending upon the composition of the alloy-cluster, its orientation and the adsorption site. We also find that Pd atoms bind strongly with the substrate oxygen atoms with an average short bond-length of about 2.2 angstrom. We explored how the gap at the Fermi level of the system varies as a function of elemental composition and the calculated gap ranges from 0 meV to 90 meV. Charges distribution using Bader analysis was also performed to probe how charges are transferred between the cluster and the substrate. These preliminary results will open the door for more systematic studies of alloy clusters of different size and stoichiometry for Li-O 2 battery cathode design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Three dimensional cluster analysis for atom probe tomography using Ripley’s K-function and machine learning

The size and structure of spatial molecular and atomic clustering can significantly impact material properties and is therefore important to accurately quantify. Ripley’s K-function (K(r)), a measure of spatial correlation, can be used to perform such quantification when the material system of interest can be represented as a marked point pattern. This work demonstrates how machine learning models based on K (r)-derived metrics can accurately estimate cluster size and intra-cluster density in simulated three dimensional (3D) point patterns containing spherical clusters of varying size; over 90% of model estimates for cluster size and intra-cluster density fall within 11% and 18% error of the true values, respectively. These K (r)-based size and density estimates are then applied to an experimental APT reconstruction to characterize MgZn clusters in a 7000 series aluminum alloy. Here we find that the estimates are more accurate, consistent, and robust to user interaction than estimates from the popular maximum separation algorithm. Using K (r) and machine learning to measure clustering is an accurate and repeatable way to quantify this important material attribute.

36 MATERIALS SCIENCE↗