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At least 469 records · Page 26

Phase stability of a eutectic high entropy alloy under extremes of pressures and temperatures

Additively manufactured high-entropy alloys are of interest because of their unique combination of high yield strength and large ductility achieved with far-from-equilibrium crystalline phases and micro/nanostructure morphology. We report on the phase transformation and thermal equation of state of the eutectic high-entropy alloy (EHEA) Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 , produced by laser powder-bed fusion (L-PBF). The EHEA was studied in a large-volume Paris–Edinburgh cell using energy-dispersive x-ray diffraction to a pressure of 5.5 GPa and a temperature of 1723 K. Static compression studies in diamond anvil cells using angle-dispersive x-ray diffraction extended the high-pressure structural data to 317 GPa at ambient temperature. The initial dual-phase nanolamellar face-centered cubic (FCC) and body-centered cubic (BCC) structure of Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 transforms into a single FCC phase under high pressure, with the BCC-to-FCC phase transformation completing at 9 ± 2 GPa. The FCC phase remained stable up to the highest pressure of 317 GPa. The measured thermal equation of state for the FCC phase of Al 18 Co 20 Cr 10 Fe 10 Ni 40 W 2 is presented up to 5.5 GPa and 1473 K. We observed melting of the EHEA at 1698 ± 25 K at a pressure of 5.5 GPa, and the recrystallized sample shows an increased fraction of the CsCl-type (B2) phase at ambient conditions following release from the high-pressure high-temperature state. The BCC-to-FCC phase transition completion pressure is correlated with the nanolamellae thickness of the BCC layer in this diffusion-less transformation at ambient temperature.

36 MATERIALS SCIENCE↗

Exploring the First High-Entropy Thin Film Libraries: Composition Spread-Controlled Crystalline Structure

Thin films of two types of high-entropy oxides (HEOs) have been deposited on 76.2 mm Si wafers using combinatorial sputter deposition. In one type of the oxides, (MgZnMnCoNi)O x , all the metals have a stable divalent oxidation state and similar cationic radii. In the second type of oxides, (CrFeMnCoNi)O x , the metals are more diverse in the atomic radius and valence state, and have good solubility in their sub-binary and ternary oxide systems. Therefore, the resulting HEO thin films were characterized using several high-throughput analytical techniques. The microstructure, composition, and electrical conductivity obtained on defined grid maps were obtained for the first time across large compositional ranges. The crystalline structure of the films was observed as a function of the metallic elements in the composition spreads, that is, the Mn and Zn in (MgZnMnCoNi)O x and Mn and Ni in (CrFeMnCoNi)O x . The (MgZnMnCoNi)O x sample was observed to form two-phase structures, except single spinel structure was found in (MgZnMnCoNi)O x over a range of Mn > 12 at. % and Zn < 44 at. %, while (CrFeMnCoNi)O x was always observed to form two-phase structures. Composition-controlled crystalline structure is not only experimentally demonstrated but also supported by density function theory calculation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Application of the ESMACS Binding Free Energy Protocol to a Multi-Binding Site Lactate Dehydogenase A Ligand Dataset

Over the past two decades, the use of fragment-based lead generation has become a common, mature approach to identify tractable starting points in chemical space for the drug discovery process. This approach naturally involves the study of the binding properties of highly heterogeneous ligands. Such datasets challenge computational techniques to provide comparable binding free energy estimates from different binding modes. The performance of a range of statistically robust ensemble-based binding free energy calculation protocols, called ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent), is evaluated. Ligands designed to target two binding pockets in the lactate dehydogenase, a target protein, which vary in size, charge, and binding mode, are studied. When compared to experimental results, excellent statistical rankings are obtained across this highly diverse set of ligands. In addition, three approaches to account for entropic contributions are investigated: 1) normal mode analysis, 2) weighted solvent accessible surface area (WSAS), and 3) variational entropy. Normal mode analysis and WSAS correlate strongly with each other—although the latter is computationally far cheaper—but do not improve rankings. Variational entropy corrects exaggerated discrimination of ligands bound in different pockets but creates three outliers which reduce the quality of the overall ranking.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Silicon nanocrystals in SiN{sub x}/SiO{sub 2} hetero-superlattices: The loss of size control after thermal annealing

Superlattices containing 3 nm thick silicon rich silicon nitride sublayers and 3 nm and 10 nm thick SiO{sub 2} barriers were prepared by plasma enhanced chemical vapor deposition. Despite the as-prepared samples represented a well-kept multilayer structure with smooth interfaces, the high temperature annealing resulted in the total destruction of multilayer structure in the samples containing 3 nm SiO{sub 2} barriers. Energy-filtered transmission electron microscopy images of these samples indicated a silicon nanoclusters formation with sizes of 2.5–12.5 nm, which were randomly distributed within the structure. Although in the sample with 10 nm SiO{sub 2} barriers some fragments of the multilayer structure could be still observed after thermal annealing, nevertheless, the formation of large nanocrystals with diameters up to 10 nm was confirmed by dark field transmission electron microscopy. Thus, in contrast to the previously published results, the expected size control of silicon nanocrystals was lost. According to the FTIR results, the thermal annealing of SiN{sub x}/SiO{sub 2} superlattices led to the formation of silicon nanocrystals in mostly oxynitride matrix. Annealed samples demonstrated a photoluminescence peak at 885 nm related to the luminescence of silicon nanocrystals, as confirmed by time-resolved photoluminescence measurements. The loss of nanocrystals size control is discussed in terms of the migration of oxygen atoms from the SiO{sub 2} barriers into the silicon rich silicon nitride sublayers. A thermodynamic mechanism responsible for this process is proposed. According to this mechanism, the driving force for the oxygen migration is the gain in the configuration entropy related to the relative arrangements of oxygen and nitrogen atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Optimal Twirling Depth for Classical Shadows in the Presence of Noise

The classical shadows protocol is an efficient strategy for estimating properties of an unknown state p using a small number of state copies and measurements. In its original form, it involves twirling the state with unitaries from some ensemble and measuring the twirled state in a fixed basis. It was recently shown that for computing local properties, optimal sample complexity (copies of the state required) is remarkably achieved for unitaries drawn from shallow depth circuits composed of local entangling gates, as opposed to purely local (zero depth) or global twirling (infinite depth) ensembles. Here, we consider the sample complexity as a function of the depth of the circuit, in the presence of noise. We find that this noise has important implications for determining the optimal twirling ensemble. Under fairly general conditions, we (i) show that any single-site noise can be accounted for using a depolarizing noise channel with an appropriate damping parameter f, (ii) compute thresholds f th at which optimal twirling reduces to local twirling for Pauli operators, (iii) nth order Renyi entropies (n ≥2), and (iv) provide a meaningful upper bound t max on the optimal circuit depth for any finite noise strength f, which applies to observables and entanglement entropy measurements. In conclusion, these thresholds strongly constrain the search for optimal strategies to implement shadow tomography and are easily tailored to the experimental system at hand.

97 MATHEMATICS AND COMPUTING↗

Anomalous size effect on yield strength enabled by compositional heterogeneity in high-entropy alloy nanoparticles

High-entropy alloys (HEAs), although often presumed to be random solid solutions, have recently been shown to display nanometer-scale variations in the arrangements of their multiple chemical elements. Here, we study the effects of this compositional heterogeneity in HEAs on their mechanical properties using in situ compression testing in the transmission electron microscope (TEM), combined with molecular dynamics simulations. We report an anomalous size effect on the yield strength in HEAs, arising from such compositional heterogeneity. By progressively reducing the sample size, HEAs initially display the classical “smaller-is-stronger” phenomenon, similar to pure metals and conventional alloys. However, as the sample size is decreased below a critical characteristic length (~180 nm), influenced by the size-scale of compositional heterogeneity, a transition from homogeneous deformation to a heterogeneous distribution of planar slip is observed, coupled with an anomalous “smaller-is-weaker” size effect. Atomic-scale computational modeling shows these observations arise due to compositional fluctuations over a few nanometers. These results demonstrate the efficacy of influencing mechanical properties in HEAs through control of local compositional variations at the nanoscale.

36 MATERIALS SCIENCE↗

Magnetocaloric effect in as-cast Gd{sub 1−x}Y{sub x} alloys with x = 0.0, 0.1, 0.2, 0.3, 0.4

In this report, we present the magnetocaloric effect of Gd{sub 1−x}Y{sub x} alloys (0.0 ≤ × ≤ 0.4) prepared by arc-melting from high purity Gd and Y precursors in inert atmosphere. The formation of Gd{sub 1−x}Y{sub x} solid solutions was verified by means of X-ray diffraction analysis across the compositional series; also, residual secondary phases Gd and Y were present. Magnetic characterization performed by Vibrating Sample Magnetometry at a maximum applied field of 3.0 T showed a drastic reduction of the magnetization saturation (from 233 emu/g for x = 0.0 to 183 emu/g for x = 0.4), due to a dilution effect of the Y alloying, together with a marked Curie temperature decrease from 296 K to 196 K between x = 0.0 and x = 0.4. The second-order character of the magnetic transition was established by Arrot plots for all the cases. On the other hand, the magnetic entropy variation, determined from numerical integration of Maxwell relation displayed excellent values above 5.30 J/kg K for alloys with x < 0.3 due to the steep transition of the thermomagnetic curves.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Quantum magnetism in the frustrated square lattice oxyhalides YbBi 2 IO 4 and YbBi 2 ClO 4

Square-lattice systems offer a direct route for realizing two-dimensional (2D) quantum magnetism with frustration induced by competing interactions. In this work, the square lattice materials YbBi 2 IO 4 and YbBi 2 ClO 4 were investigated using a combination of magnetization and specific-heat measurements on polycrystalline samples. Specific-heat measurements provide evidence for long-range magnetic order below $T$ N = 0.21 K (0.25 K) for YbBi 2 IO 4 (YbBi 2 ClO 4 ). On the other hand, a rather broad maximum is found in the temperature-dependent magnetic susceptibility, located at $T$ max = 0.33 K (0.38 K) in YbBi 2 IO 4 (YbBi 2 ClO 4 ), consistent with the quasi-2D magnetism expected for the large separation between the magnetic layers. Estimation of the magnetic entropy supports the expected Kramers' doublet ground state for Yb 3+ and the observed paramagnetic behavior is consistent with a well-isolated doublet. Roughly two-thirds of the entropy is consumed above $T$ N , due to a combination of the quasi-2D behavior and magnetic frustration. The impact of frustration is examined from the viewpoint of a simplified $J$ 1 -$J$ 2 square lattice model, which is frustrated for antiferromagnetic interactions. Specifically, a high-temperature series expansion analysis of the temperature-dependent specific-heat and magnetization data yields $J$ 2 /$J$ 1 = 0.30 (=0.23) for YbBi 2 IO 4 (YbBi 2 ClO 4 ). In conclusion, this simplified analysis suggests strong frustration that should promote significant quantum fluctuations in these compounds, and thus motivates future work on the static and dynamic magnetic properties of these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Implications of Climate Change for Bird Conservation in the Southwestern U.S. under Three Alternative Futures

Future expected changes in climate and human activity threaten many riparian habitats, particularly in the southwestern U.S. Using Maximum Entropy (MaxEnt3.3.3) modeling, we characterized habitat relationships and generated spatial predictions of habitat suitability for the Lucy’s warbler (Oreothlypis luciae), the Southwestern willow flycatcher (Empidonax traillii extimus) and the Western yellow-billed cuckoo (Coccyzus americanus). Our goal was to provide site- and species-specific information that can be used by managers to identify areas for habitat conservation and/or restoration along the Rio Grande in New Mexico. We created models of suitable habitat for each species based on collection and survey samples and climate, biophysical, and vegetation data. We projected habitat suitability under future climates by applying these models to conditions generated from three climate models for 2030, 2060 and 2090. By comparing current and future distributions, we identified how habitats are likely to change as a result of changing climate and the consequences of those changes for these bird species. We also examined whether land ownership of high value sites shifts under changing climate conditions. Habitat suitability models performed well. Biophysical characteristics were more important that climate conditions for predicting habitat suitability with distance to water being the single most important predictor. Climate, though less important, was still influential and led to declines of suitable habitat of more than 60% by 2090. For all species, suitable habitat tended to shrink over time within the study area leaving a few core areas of high importance. Overall, climate changes will increase habitat fragmentation and reduce breeding habitat patch size. The best strategy for conserving bird species within the Rio Grande will include measures to maintain and restore critical habitat refugia. This study provides an example of a presence-only habitat model that can be used to inform the management of species at intermediate scales.

54 ENVIRONMENTAL SCIENCES↗

An Introduction to the FCRD Transmutation Fuels Handbook 2015

Transmutation of minor actinides such as Np, Am, and Cm in spent nuclear fuel is of international interest because of its potential for reducing the long-term health and safety hazards caused by the radioactivity of the spent fuel. For this reason, the DOE Fuel Cycle Research and Development (FCRD) Advanced Fuels Campaign (AFC) has been performing research on nuclear fuel technologies that could be used in conjunction with a future actinide transmutation mission. One important approach to transmutation involves incorporating the minor actinides into U-Pu-Zr alloys, which can be used as fuel in fast reactors. It is, therefore, important to understand the properties of U-Pu-Zr alloys. The Idaho National Laboratory has recently published a handbook intended to summarize key properties of these alloys for researchers. This handbook focuses on phases and key thermophysical properties of elements and alloys in the U-Pu-Zr system. It is envisioned as the first of a series, which will serve as a summary of current knowledge about important properties of transmutation fuels. Future volumes will include information about properties and materials not covered in the first edition, as well as updates to information in this edition of the handbook. The handbook is intended to serve two audiences. One audience is researchers, who may find it useful to know what has been measured, where it has been published, and what kinds of information are needed. A second audience is modelers, who need a concise summary of information about specific properties and the accuracy with which they are known. The two audiences have different needs, and the handbook is a compromise intended to be useful to both. Therefore, it includes summaries of research results and needs, but generally does not present the original data. It also includes numerous graphs and, where available, equations that provide convenient approximations to materials properties for modelers. It is important to understand that most of the equations provided in this handbook are derived by fitting polynomials to data and have no physical basis; while they can be used with caution for design studies, fuel modelers will probably want to use the original experimental data to develop or validate their own equations and/or models. Although the handbook includes some citations to research involving development of models, its primary focus is experimental data. Many of the measurements of the U-Pu-Zr system were made before 1980. Where possible, the handbook relies on previous reviews of experimental data rather than presenting new interpretations of the old information. It is expected that researchers will refer to the original literature for details that are not presented in the handbook. Metals and alloys in the U-Pu-Zr system are uniquely difficult to study for a number of reasons. Experimental designs may need to be modified to allow researchers to work with these hazardous materials safely. Kinetics of phase transformations are commonly sluggish, and it is highly unlikely that all of the samples in previous research had equilibrium phases and microstructures. Thermal cycling effects (changes in sample characteristics that are not fully reversed during cooling) are commonly reported and may be significant. Careful control of impurities (particularly oxygen) during sample fabrication and data collection is both crucial and difficult, and concentrations below 100 ppm in samples may significantly affect thermophysical properties. For all of these reasons, differences between measured values for similar alloys are commonly far larger than the estimated errors for individual measurements. Further research on well-characterized materials with careful control of impurities is needed for all of the alloys discussed here. The 2015 FCRD Handbook summarizes currently available information about U, Pu, Zr, and their binary and ternary alloys. It contains information about phase diagrams and related information (including phases and phase transformations); heat capacity, entropy, and enthalpy; thermal expansion; and thermal conductivity and diffusivity. In addition to presenting information about materials properties, it attempts to provide information about how well the property is known and how much variation exists between measurements. Although the handbook includes some references to publications about modeling, its primary focus is experimental data. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

High-Temperature Heat Capacity and Thermodynamic Properties of HoBiGeO{sub 5} and ErBiGeO{sub 5}

Polycrystalline HoBiGeO{sub 5} and ErBiGeO{sub 5} samples have been prepared by solid-state reactions, by firing stoichiometric mixtures of Ho{sub 2}O{sub 3} (Er{sub 2}O{sub 3}), Bi{sub 2}O{sub 3}, and GeO{sub 2}. The effect of temperature on the heat capacity of the synthesized compounds has been investigated by differential scanning calorimetry in the range 350–1000 K. The experimental C{sub p}(T) data have been used to evaluate the thermodynamic functions of bismuth holmium and bismuth erbium germanates: enthalpy increment, entropy change, and reduced Gibbs energy.

36 MATERIALS SCIENCE↗

Insights into the deformation behavior of the CrMnFeCoNi high-entropy alloy revealed by elevated temperature nanoindentation

A CrMnFeCoNi high-entropy alloy was investigated by nanoindentation from room temperature to 400 °C in the nanocrystalline state and cast plus homogenized coarse-grained state. In the latter case a < 100 >-orientated grain was selected by electron back scatter diffraction for nanoindentation. It was found that hardness decreases more strongly with increasing temperature than Young’s modulus, especially for the coarse-grained state. The modulus of the nanocrystalline state was slightly higher than that of the coarse-grained one. For the coarse-grained sample a strong thermally activated deformation behavior was found up to 100–150 °C, followed by a diminishing thermally activated contribution at higher testing temperatures. For the nanocrystalline state, different temperature dependent deformation mechanisms are proposed. At low temperatures, the governing processes appear to be similar to those in the coarse-grained sample, but with increasing temperature, dislocation-grain boundary interactions likely become more dominant. Finally, at 400 °C, decomposition of the nanocrystalline alloy causes a further reduction in thermal activation. Furthermore, this is rationalized by a reduction of the deformation controlling internal length scale by precipitate formation in conjunction with a diffusional contribution.

36 MATERIALS SCIENCE↗

The influence of chemical short-range order on the nanoindentation properties of high-entropy alloys prepared via laser powder bed fusion

Chemical short-range order (CSRO) plays an instrumental role in determining the mechanical properties of high-entropy alloys (HEAs). Current methods for controlling CSRO mainly focus on cast HEAs, which can not solve the problem of grain coarsening caused by homogenization treatments. Laser Powder Bed Fusion (LPBF), which has extremely high cooling rates, can suppress compositional segregation, refine grain structures, and achieve low CSRO. This offers a promising avenue for quantitatively controlling CSRO without the need for homogenization treatments. In this study, we investigate the CSRO of HEAs fabricated via LPBF and elucidate their influence on nanoindentation behavior. The results show that, at the low cooling rate, the average size of CSRO is 0.66 nm and they occupy 2.8% of the cross-sectional area, while at high cooling rate, the corresponding values are 0.92 nm and 9.9%, respectively, both of which are significantly smaller than those of cast HEAs. Furthermore, by analyzing samples with different CSROs, we observe that the hardness increases and then decreases with the increase of CSRO, primarily due to the preferential formation of dislocations in regions enriched with Cr-Mn-Ni. With the improvement of CSRO, both the size and quantity of Cr-Mn-Ni rich region gradually increased; subsequently, as multiple Cr-Mn-Ni rich regions tend to merge into one during the CSRO improvement, the size of the Cr-Mn-Ni rich region continued to increase while the quantity gradually decreased; when the size of the Cr-Mn-Ni rich region is moderate and widely dispersed, the dislocation density is higher with much more uniform distributions, which favorably improves nanoindentation hardness.

36 MATERIALS SCIENCE↗

Tailoring grain growth and solid solution strengthening of single-phase CrCoNi medium-entropy alloys by solute selection

In the present study, we selected solutes to be added to the CrCoNi medium-entropy alloy (MEA) based on the mismatch of self-diffusion activation energy (SDQ) between the alloying elements and constituent elements of the matrix, and then investigated their grain growth behavior and mechanical properties. Mo and Al were selected as the solutes for investigation primarily because they have higher and lower SDQ, respectively, than those of the matrix elements; a secondary factor was their higher and lower shear modulus. Their concentrations were fixed at 3 at.% each because previous work had shown these compositions to be single-phase solid solutions with the face-centered cubic structure. Three alloys were produced by arc melting, casting, homogenizing, cold rolling and annealing at various temperatures and times to produce samples with different grain sizes. They were (a) the base alloy CrCoNi, (b) the base alloy plus 3 at.% Mo, and (c) the base alloy plus 3 at.% Al. The activation energies for grain growth of the CrCoNi, CrCoNi-3Mo and CrCoNi-3Al MEAs were found to be ~251, ~368 and ~219 kJ/mol, respectively, consistent with the notion that elements with higher SDQ (in this study Mo) retard grain growth (likely by a solute-drag effect), whereas those with lower values (Al) accelerate grain growth. The room-temperature tensile properties show that Mo increases the yield strength by ~40% but Al addition has a smaller strengthening effect consistent with their relative shear moduli. The yield strength as a function of grain size for the three singlephase MEAs follows the classical Hall-Petch relationship with much higher slopes (> 600 MPa μm -0.5 ) than traditional solid solutions. Furthermore, this work shows that the grain growth kinetics and solid solution strengthening of the CrCoNi MEA can be tuned by selecting solute elements that have appropriate diffusion and physical properties.

36 MATERIALS SCIENCE↗

Complex coacervation of poly(ethylene-imine)/polypeptide aqueous solutions: Thermodynamic and rheological characterization

This study is aimed at understanding the complex coacervation of two systems: branched poly(ethyleneimine) with linear poly(D,L-glutamic acid) or poly(D,L-aspartic acid), and identify differences and similarities with previously reported systems. Three different techniques (turbidity, isothermal titration microcalorimetry-ITC and rheology) were used in a comprehensive study of coacervation. Sample turbidity was used to show how various parameters (salt, stoichiometry, pH, temperature) affect complex coacervation. Complex coacervation decreases with increase in salt and coacervate formation is maximum when a 31:69 mol% acid:base ratio is used. Rare in literature phase diagrams revealed that coacervates are formed over a wide range of acid:base ratios (15-88 mol% NH3+ groups), significantly broader compared to other systems. ITC was used for the thermodynamic characterization of the complexation between the polyelectrolytes, and showed that complex coacervation is entropy-driven (from the release of counter-ions) and enthalpically unfavored process. Composition and viscoelastic properties of the complex coacervates were examined gravimetrically and through rheology. Coacervate water content depends on the salt concentration and the stoichiometry. Coacervates exhibit a viscoelastic behavior that is dependent on the salt concentration. Master curves that can predict behavior at a wide range of time scales, not accessible by conventional rheological measurements, were created.

Complex coacervation↗

Comparison of the information contents of Landsat TM and MSS data

A communications-theory approach is taken to analyze the dispersion and concentration of signal values in various data spaces, irrespective of specific class membership. Entropy is used to quantify information, and mutual information is used to measure the information represented by subsets of spectral variables. Several different comparisons of information content are made. These include comparisons of system design capacities, of data volumes occupied by agricultural data in the spaces defined by original bands and by transformed spectral (Tasseled Cap) variables, of the information contents of original bands and Tasseled Cap variables, and of the information contents of TM and MSS for the given agricultural data sets. Also, the effects of sample size, scene content, and quantization level are examined.

Malila, W. A.↗

Comparison of the information contents of LANDSAT TM and MSS data

A communications-theory approach is taken to analyze the dispersion and concentration of signal values in various data spaces, irrespective of specific class membership. Entropy is used to quantify information, and mutual information is used to measure the information represented by subsets of spectral variables. Several different comparisons of information content are made. These include comparisons of system design capacities, of data volumes occupied by agricultural data in the spaces defined by original bands and by transformed spectral (Tasseled Cap) variables, of the information contents of original bands and Tasseled Cap variables, and of the information contents of TM and MSS for the given agricultural data sets. Also, the effects of sample size, scene content, and quantization level are examined.

Malila, W. A.↗

Rhapsody-G simulations I: the cool cores, hot gas and stellar content of massive galaxy clusters

We present the rhapsody-g suite of cosmological hydrodynamic zoom simulations of 10 massive galaxy clusters at the M vir ~10 15 M ⊙ scale. These simulations include cooling and subresolution models for star formation and stellar and supermassive black hole feedback. The sample is selected to capture the whole gamut of assembly histories that produce clusters of similar final mass. We present an overview of the successes and shortcomings of such simulations in reproducing both the stellar properties of galaxies as well as properties of the hot plasma in clusters. In our simulations, a long-lived cool-core/non-cool-core dichotomy arises naturally, and the emergence of non-cool cores is related to low angular momentum major mergers. Nevertheless, the cool-core clusters exhibit a low central entropy compared to observations, which cannot be alleviated by thermal active galactic nuclei feedback. For cluster scaling relations, we find that the simulations match well the M 500 –Y 500 scaling of Planck Sunyaev–Zeldovich clusters but deviate somewhat from the observed X-ray luminosity and temperature scaling relations in the sense of being slightly too bright and too cool at fixed mass, respectively. Stars are produced at an efficiency consistent with abundance-matching constraints and central galaxies have star formation rates consistent with recent observations. In conclusion, while our simulations thus match various key properties remarkably well, we conclude that the shortcomings strongly suggest an important role for non-thermal processes (through feedback or otherwise) or thermal conduction in shaping the intracluster medium.

79 ASTRONOMY AND ASTROPHYSICS↗