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High-entropy alloys have attracted great attention in various fields due to their high-entropy effect, severe lattice distortion, slow diffusion and special and excellent material performance due to the combination of various alloying elements in equal or near-equal molar proportions. Its high strength and hardness, fatigue resistance, excellent corrosion resistance, radiation resistance, near-zero thermal expansion coefficient, catalytic response, thermoelectric response and photoelectric conversion make high-entropy alloys have potential applications in many aspects. High-throughput computation and machine learning technology have rapidly become powerful tools to explore the huge composition space of high-entropy alloys and comprehensively predict material properties. The basic concepts of high-throughput computing and machine learning were introduced in this paper as well as the advantages of first-principles calculation, thermodynamic/kinetic calculation and machine learning in the research of high-entropy alloys. The application research status of high-entropy alloy composition screening, phase and microstructure calculations and performance prediction were summarized. In the final part, the existing problems, and the solutions and future prospects of this field were summarized, including developing tools for first-principles calculations and machine learning of high-entropy alloys, building high-quality databases for high-entropy alloys and integrating high-throughput computing with machine learning to globally optimize the mechanical property and service performance of high-entropy alloys.

The mechanical properties of high‐speed steel (HSS) are significantly influenced by the distribution of carbides formed during solidification. Despite extensive research, the nonuniform cooling in large ingots remains an area requiring further investigation. In this study, the microstructure inhomogeneity in M42 HSS with a diameter of 330 mm is examined. Models are developed to predict the dissolution of carbide networks during homogenization, achieving a 39% reduction in hardness variation (Δr) between the center and surface. Further improvements are attained through hot forging and rolling, leading to the fragmentation of the carbide network into a banded structure. Additionally, a detailed carbide tip dissolution model is established, providing a reliable basis for optimizing annealing processes. As a result, the carbide distribution converges significantly, with hardness variations reduced by 88% to only 0.3 hardness Rockwell C scale, showcasing substantial enhancement in material homogeneity. [ABSTRACT FROM AUTHOR]

MoCoB‐based cermets have been regarded as the potential substitution of WC cermets with high hardness, high melting point and high oxidation resistance. Ternary borides‐based cermets are widely used in extreme environment, such as high‐pressure environment. Therefore, it is significant to explore the mechanical properties and electronic structures of transition elements X (X = V, Mn, Fe, Ni) atoms doped MoCoB under high pressure, which are performed by first‐principles calculations to provide guidance for industry applications. The analysis of cohesive energy and formation enthalpy indicates high pressure leads to unstable states with lower lattice constants and crystal volumes. The deviation of cohesive energy and formation enthalpy indicate Mo4Co3FeB4 and Mo4Co3NiB4 have similar stability. The shear modulus, Young's modulus and bulk modulus increase under high pressure, which consists with the increasing of covalence. The variation of ductility and anisotropy indicate similar upward trend, which is verified by Poisson's ratio, B/G ratio and anisotropy index AU. The analysis of overlap population indicates high pressure leads to the increasing of covalence of B‐Co covalent bonds and the decreasing of the covalence of B‐Mo covalent bonds. The analysis of electronic structures indicates the high pressure leads to higher hybridization and lower density of states of metallic bonds. The analysis of charge density difference consists with the variation of mechanical properties, implying shorter bond length and higher bonds strength under high pressure. [ABSTRACT FROM AUTHOR]

Sb2Te thin films were deposited on SiO2/Si (100) substrates by magnetron sputtering. We investigated the crystallization behavior of Sb2Te thin films for phase-change memory applications. The experimental results show that the optical reflectivity is increased by more than 30% before and after crystallization. The resistance is decreased at least 102 orders of magnitude in the crystallization process, which suggests the application potential of Sb2Te thin film as optoelectronic storage material. The computational results show that the local crystallization activation energy is 1.72 eV and the crystal growth velocity is 4.96 m s−1, confirming the strong crystallization tendency of Sb2Te thin film. We examined the features of amorphous local bonding and found that the local octahedral geometry is the structural origin of optoelectronic contrast and crystallization tendency. Furthermore, the presence of weak Sb-Sb, Sb-Te, and Te-Te bonds and high mobility of Sb atoms facilitate the high-speed and low-activation-energy crystallization. Hence, we suggested that reducing the number of octahedrons and introducing the strong chemical bonds could promote stable optoelectronic memory applications of Sb2Te thin film. [ABSTRACT FROM AUTHOR]

Benefiting from ordered atomic structures and strong d‐orbital interactions, intermetallic compounds (IMCs) are promising electrocatalysts for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Herein, the body‐centered cubic IrGa IMCs with atomic donor–acceptor architectures are synthesized and anchored on the nitrogen‐doped reduced graphene oxide (i.e., IrGa/N‐rGO). Structural characterizations and theoretical calculations reveal that the electron‐rich Ir sites are atomically dispersed in IrGa/N‐rGO, facilitating the electron transfer between Ir atoms and adsorbed species, which can efficiently decrease the energy barriers of the potential determining step for both HER and OER. Impressively, the IrGa/N‐rGO||IrGa/N‐rGO exhibits excellent performance for overall water splitting in alkaline medium, requiring a low cell voltage of 1.51 V to achieve 10 mA cm−2, meanwhile, exhibiting no significant degradation for 100 h. This work demonstrates that the rational design of noble metal electrocatalysts with donor–acceptor architectures is beneficial for catalytic reactions in energy conversion applications. [ABSTRACT FROM AUTHOR]

The first‐principles calculation is performed to explore the mechanical properties and electronic structures of transition elements X (X = V, Mn, Fe, Ni) doped WCoB (tungsten cobalt boron), which has shown high oxidation resistance and melting point under high pressure. The energy analysis indicates that the high pressure leads to the lower lattice constants and less stable structures. The deviation of cohesive energy and formation enthalpy between doped and undoped structures indicates that W4Co3FeB4 and W4Co3NiB4 have similar stability. The high pressure contributes to the increasing of elastic, shear, and bulk moduli, which indicates the increase of covalence. The increase of Poisson's ratio, B/G ratio, and anisotropy index AU indicates the higher ductility and higher anisotropy under high pressure. Based on bulk modulus and shear modulus, the hardness of W4Co4B4, W4Co3FeB4, and W4Co3NiB4 increases under high pressure, which consists of the variation of electronic structures. The density of states (DOS) and partial DOS analysis indicate that the high pressure leads to lower density around Fermi level and higher hybridization. W4Co4B4, W4Co3FeB4, and W4Co3NiB4 show similar variation of mechanical properties, which is determined by the similar atom properties of Co, Fe, and Ni. Similarly, W4Co3VB4 and W4Co3MnB4 also imply similar variation of mechanical properties and electronic structures. [ABSTRACT FROM AUTHOR]