High-entropy high-hardness metal carbides discovered by entropy descriptors

High-entropy materials have attracted considerable interest due to the combination of useful properties and promising applications. Predicting their formation remains the major hindrance to the discovery of new systems. Here we propose a descriptor - entropy forming ability - for addressing synthesizability from first principles. The formalism, based on the energy distribution spectrum of randomized calculations, captures the accessibility of equally-sampled states near the ground state and quantifies configurational disorder capable of stabilizing high-entropy homogeneous phases. The methodology is applied to disordered refractory 5-metal carbides - promising candidates for high-hardness applications. The descriptor correctly predicts the ease with which compositions can be experimentally synthesized as rock-salt high-entropy homogeneous phases, validating the ansatz, and in some cases, going beyond intuition. Several of these materials exhibit hardness up to 50% higher than rule of mixtures estimations. The entropy descriptor method has the potential to accelerate the search for high-entropy systems by rationally combining first principles with experimental synthesis and characterization.Comment: 12 pages, 2 figure

Integrated Experimental, Atomistic, and Microstructurally Based Finite Element Investigation of the Dynamic Compressive Behavior of 2139 Aluminum

The objective of this study was to identify the microstructural mechanisms related to the high strength and ductile behavior of 2139-Al, and how dynamic conditions would affect the overall behavior of this alloy. Three interrelated approaches, which span a spectrum of spatial and temporal scales, were used: (i) The mechanical response was obtained using the split Hopkinson pressure bar, for strain-rates ranging from 1.0×10^(−3) s to 1.0×10^4 s^(−1). (ii) First principles density functional theory calculations were undertaken to characterize the structure of the interface and to better understand the role played by Ag in promoting the formation of the Ω phase for several Ω-Al interface structures. (iii) A specialized microstructurally based finite element analysis and a dislocation-density based multiple-slip formulation that accounts for an explicit crystallographic and morphological representation of Ω and Θ' precipitates and their rational orientation relations were conducted. The predictions from the microstructural finite element model indicated that the precipitates continue to harden and also act as physical barriers that impede the matrix from forming large connected zones of intense plastic strain. As the microstructural FE predictions indicated, and consistent with the experimental observations, the combined effects of Θ' and Ω, acting on different crystallographic orientations, enhance the strength and ductility, and reduce the susceptibility of 2139-Al to shear strain localization due to dynamic compressive loads

Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery

The need for improved functionalities in extreme environments is fuelling interest in high-entropy ceramics1,2,3. Except for the computational discovery of high-entropy carbides, performed with the entropy-forming-ability descriptor4, most innovation has been slowly driven by experimental means1,2,3. Hence, advancement in the field needs more theoretical contributions. Here we introduce disordered enthalpy–entropy descriptor (DEED), a descriptor that captures the balance between entropy gains and enthalpy costs, allowing the correct classification of functional synthesizability of multicomponent ceramics, regardless of chemistry and structure. To make our calculations possible, we have developed a convolutional algorithm that drastically reduces computational resources. Moreover, DEED guides the experimental discovery of new single-phase high-entropy carbonitrides and borides. This work, integrated into the AFLOW computational ecosystem, provides an array of potential new candidates, ripe for experimental discoveries

Coral Record of Younger Dryas Chronozone Warmth on the Great Barrier Reef

The Great Barrier Reef (GBR) is an internationally recognized and widely studied ecosystem, yet little is known about its sea surface temperature (SST) evolution since the Last Glacial Maximum (LGM) (~20 kyr BP). Here, we present the first paleo‐application of Isopora coral‐derived SST calibrations to a suite of 25 previously published fossil Isopora from the central GBR spanning ~25-11 kyr BP. The resultant multicoral Sr/Ca‐ and δ18O‐derived SST anomaly (SSTA) histories are placed within the context of published relative sea level, reef sequence, and coralgal reef assemblage evolution. Our new calculations indicate SSTs were cooler on average by ~5-5.5C at Noggin Pass (~17S) and ~7-8C at Hydrographer's Passage (~20S) (Sr/Ca‐derived) during the LGM, in line with previous estimates (Felis et al., 2014, https://doi.org/10.1038/ncomms5102). We focus on contextualizing the Younger Dryas Chronozone (YDC, ~12.9-11.7 kyr BP), whose Southern Hemisphere expression, in particular in Australia, is elusive and poorly constrained. Our record does not indicate cooling during the YDC with near‐modern temperatures reached during this interval on the GBR, supporting an asymmetric hemispheric presentation of this climate event. Building on a previous study (Felis et al., 2014, https://doi.org10.1038/ncomms5102), these fossil Isopora SSTA data from the GBR provide new insights into the deglacial reef response, with near‐modern warming during the YDC, since the LGM.This work was funded by National Science Foundation (NSF) award OCE 13‐56948 to B. K. L, with NSF GRFP support DGE‐11‐44155 to L. D. B., and the Australian Research Council (grant no. DP1094001) and ANZIC IODP. Partial support for B. K. L's work on this project also came from the Vetlesen Foundation via a gift to the Lamont‐Doherty Earth Observatory. T. F. received funding from the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) —Project number 180346848, through Priority Program 527 “IODP.” A. T. received support from the UK Natural Environment Research Council (NE/H014136/1 and NE/H014268/1). M. T. thanks Ministry of Earth Sciences for support (NCPOR contribution no. J‐84/2020‐21)

An SF1 affinity model to identify branch point sequences in human introns

Splicing factor 1 (SF1) binds to the branch point sequence (BPS) of mammalian introns and is believed to be important for the splicing of some, but not all, introns. To help identify BPSs, particularly those that depend on SF1, we generated a BPS profile model in which SF1 binding affinity data, validated by branch point mapping, were iteratively incorporated into computational models. We searched a data set of 117 499 human introns for best matches to the SF1 Affinity Model above a threshold, and counted the number of matches at each intronic position. After subtracting a background value, we found that 87.9% of remaining high-scoring matches identified were located in a region upstream of 3′-splice sites where BPSs are typically found. Since U2AF65 recognizes the polypyrimidine tract (PPT) and forms a cooperative RNA complex with SF1, we combined the SF1 model with a PPT model computed from high affinity binding sequences for U2AF65. The combined model, together with binding site location constraints, accurately identified introns bound by SF1 that are candidates for SF1-dependent splicing

Standalone vertex finding in the ATLAS muon spectrometer

A dedicated reconstruction algorithm to find decay vertices in the ATLAS muon spectrometer is presented. The algorithm searches the region just upstream of or inside the muon spectrometer volume for multi-particle vertices that originate from the decay of particles with long decay paths. The performance of the algorithm is evaluated using both a sample of simulated Higgs boson events, in which the Higgs boson decays to long-lived neutral particles that in turn decay to bbar b final states, and pp collision data at √s = 7 TeV collected with the ATLAS detector at the LHC during 2011

Measurements of Higgs boson production and couplings in diboson final states with the ATLAS detector at the LHC

Measurements are presented of production properties and couplings of the recently discovered Higgs boson using the decays into boson pairs, H →γ γ, H → Z Z∗ →4l and H →W W∗ →lνlν. The results are based on the complete pp collision data sample recorded by the ATLAS experiment at the CERN Large Hadron Collider at centre-of-mass energies of √s = 7 TeV and √s = 8 TeV, corresponding to an integrated luminosity of about 25 fb−1. Evidence for Higgs boson production through vector-boson fusion is reported. Results of combined fits probing Higgs boson couplings to fermions and bosons, as well as anomalous contributions to loop-induced production and decay modes, are presented. All measurements are consistent with expectations for the Standard Model Higgs boson