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Bottom-up design of high-entropy ceramics is a promising approach for realizing materials with unique combination of high hardness and fracture-resistance at elevated temperature. This work offers a simple yet fundamental design criterion - valence electron concentration (VEC) > ~9.5 e-/f.u. to populate bonding metallic states at the Fermi level - for selecting elemental compositions that may form rocksalt-structure (B1) high-entropy ceramics with enhanced plasticity (reduced brittleness). Single-phase B1 (HfTaTiWZr)C and (MoNbTaVW)C, chosen as representative systems due to their specific VEC values, are here synthesized and tested. Nanoindentation arrays at various loads and depths statistically show that (HfTaTiWZr)C (VEC=8.6 e-/f.u.) is hard but brittle, whilst (MoNbTaVW)C (VEC=9.4 e-/f.u.) is hard and considerably more resistant to fracture than (HfTaTiWZr)C. Ab initio molecular dynamics simulations and electronic-structure analysis reveal that the improved fracture-resistance of (MoNbTaVW)C subject to tensile and shear deformation may originate from the intrinsic material's ability to undergo local lattice transformations beyond tensile yield points, as well as from relatively facile activation of lattice slip. Additional simulations, carried out to follow the evolution in mechanical properties as a function of temperature, suggest that (MoNbTaVW)C may retain good resistance to fracture up to ~900-1200K, whereas (HfTaTiWZr)C is predicted to remain brittle at all investigated temperatures.

A series of dual-phase high-entropy ultrahigh temperature ceramics (DPHE-UHTCs) are fabricated starting from N binary borides and (5-N) binary carbides powders. >~99% relative densities have been achieved with virtually no native oxides. These DPHE-UHTCs consist of a hexagonal high-entropy boride (HEB) phase and a cubic high-entropy carbide (HEC) phase. A thermodynamic relation that governs the compositions of the HEB and HEC phases in equilibrium is discovered and a thermodynamic model is proposed. These DPHE-UHTCs exhibit tunable grain size, Vickers microhardness, Young' and shear moduli, and thermal conductivity. The DPHE-UHTCs have higher hardness than the weighted linear average of the two single-phase HEB and HEC, which are already harder than the rule-of-mixture averages of individual binary borides and carbides. This study extends the state of the art by introducing dual-phase high-entropy ceramics (DPHECs), which provide a new platform to tailor various properties via changing the phase fraction and microstructure.

Five single-phase WB2- and MoB2-containing high-entropy borides (HEBs) have been made via reactive spark plasma sintering of elemental boron and metals. A large reactive driving force enables the full dissolution of 10-20 mol. % WB2 to form dense, single-phase HEBs, including (Ti0.2Zr0.2Hf0.2Mo0.2W0.2)B2, (Ti0.2Ta0.2Cr0.2Mo0.2W0.2)B2, (Zr0.2Hf0.2Nb0.2Ta0.2W0.2)B2, and (Zr0.225Hf0.225Ta0.225Mo0.225W0.1)B2; the successful fabrication of such single-phase WB2-containing HEBs has not been reported before. In the processing science, this result serves perhaps the best example demonstrating that the phase formation in high-entropy ceramics can strongly depend on the kinetic route. A scientifically interesting finding is that HEBs containing softer WB2 and/or MoB2 components are significantly harder than (Ti0.2Zr0.2Hf0.2Nb0.2Ta0.2)B2 (with harder binary boride components). This exemplifies that high-entropy ceramics can achieve unexpected properties.

FeAl-based MIL composites of various iron alloys were fabricated with an innovative 'multiple-thin-foil' configuration and 'two-stage reaction' strategy.

Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in laboratory XRD, TEM, and synchrotron X-ray sources. However, these techniques are slow, require careful sample preparation, can be difficult to access, and are prone to human error during analysis. This paper presents a newly developed methodology that represents a paradigm change in electron diffraction-based structure analysis techniques, with the potential to revolutionize multiple crystallography-related fields. A machine learning-based approach for rapid and autonomous identification of the crystal structure of metals and alloys, ceramics, and geological specimens, without any prior knowledge of the sample, is presented and demonstrated utilizing the electron backscatter diffraction (EBSD) technique. Electron backscatter diffraction patterns are collected from materials with well-known crystal structures, then a deep neural network model is constructed for classification to a specific Bravais lattice or point group. The applicability of this approach is evaluated on diffraction patterns from samples unknown to the computer without any human input or data filtering. This is in comparison to traditional Hough transform EBSD, which requires that you have already determined the phases present in your sample. The internal operations of the neural network are elucidated through visualizing the symmetry features learned by the convolutional neural network. It is determined that the model looks for the same features a crystallographer would use, even though it is not explicitly programmed to do so. This study opens the door to fully automated, high-throughput determination of crystal structures via several electron-based diffraction techniques., Comment: 35 pages, 17 figures with extended data included

A high-entropy metal disilicide, (Mo0.2Nb0.2Ta0.2Ti0.2W0.2)Si2, has been successfully synthesized. X-ray diffraction (XRD), energy dispersive X-ray spectroscopy (EDX), and electron backscatter diffraction (EBSD) collectively show the formation of a single high-entropy silicide phase. This high-entropy (Mo0.2Nb0.2Ta0.2Ti0.2W0.2)Si2 possesses a hexagonal C40 crystal structure with ABC stacking sequence and a point group of P6222. This discovery expands the known families of high-entropy materials from metals, oxides, borides, carbides, and nitrides to a silicide, for the first time to our knowledge, as well as demonstrating that a new, non-cubic, crystal structure (with lower symmetry) can be made into high-entropy. This (Mo0.2Nb0.2Ta0.2Ti0.2W0.2)Si2 exhibits high nanohardness of 16.7 +- 1.9 GPa and Vickers hardness of 11.6 +- 0.5 GPa. Moreover, it has a low thermal conductivity of 6.9 +- 1.1 W m-1 K-1, which is approximately one order of magnitude lower than that of the widely-used tetragonal MoSi2 and ~1/3 of those reported values for the hexagonal NbSi2 and TaSi2 with the same crystal structure., Comment: 18 pages; 5 + 1 figures

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 figures