Related papers: Design of high-strength refractory complex solid-s…

High-entropy alloys (HEAs) were presumed to have a configurational entropy as high as that of an ideally mixed solid solution (SS) of multiple elements in near-equal proportions. However, enthalpic interactions inevitably render such…

Multi-principal element materials (MPEMs) have been attracting a rapidly growing interest due to their exceptional performance under extreme conditions, from cryogenic conditions to extreme-high temperatures and pressures. Despite the…

Electronic, structural and thermodynamic properties of the equiatomic alloy TiZr are calculated within the electron density functional theory and the Debye-Gruneisen model. The calculated values of the lattice parameters a and c/a agree…

We report on the discovery of a high-entropy alloy with a hexagonal crystal structure. Equiatomic samples in the alloy system Ho-Dy-Y-Gd-Tb were found to solidify as homogeneous single-phase high-entropy alloys. The results of our electron…

We provide a critical atomistic evidence of pseudoelastic behavior in complex solid-solution BCC Mo-W-Ta-Ti-Zr alloy. Prior to this work, only limited single-crystal BCC solids of pure metals and quaternary alloys have shown pseudoelastic…

We investigate the thermodynamics and phase stability of the AlTiVCr lightweight high-entropy alloy using a combination of ab initio electronic structure calculations, a concentration wave analysis, and atomistic Monte Carlo simulations. In…

Cobalt-free high-entropy alloys (HEAs) have garnered interest for nuclear structural applications due to their good mechanical performance, thermal stability, and resistance to radiation-induced degradation, while avoiding long-lived Co…

Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions based on the similar atomic environment (SAE). We propose the…

We develop a fast and accurate machine-learned interatomic potential for the Mo-Nb-Ta-V-W quinary system and use it to study segregation and defects in the body-centred cubic refractory high-entropy alloy MoNbTaVW. In the bulk alloy, we…

Refractory metals exhibit high strength at high temperature, but often lack ductility. Multiprinciple element alloys such as high entropy alloys offer the potential to improve ductility while maintaining strength, but we don't know…

We propose a quantum-mechanical dimensionless metric, the local$-$lattice distortion (LLD), as a reliable predictor of ductility in refractory multi-principal-element alloys (RMPEAs). The LLD metric is based on electronegativity differences…

Cu${}_{50-x}$Zr${}_{x}$ (x = 50, 54, 60 and 66.6) polycrystalline alloys were prepared by arc-melting. The crystal structure of the ingots has been examined by X-ray diffraction. Non-equilibrium martensitic phases with monoclinic structure…

Advances in next-generation hypersonic hot structures, high heat-flux fusion or fission components, and laser based additive manufacturing depend on reliable solid state thermal conductivity data at high and ultrahigh temperatures, where…

We have found that body-centered cubic (bcc) HfMoNbTiZr is a type-II BCS high-entropy alloy (HEA) superconductor with a superconducting critical temperature of $T_\mathrm{c}$=4.1 K. By employing a Debye temperature $\theta_\mathrm{D}$ of…

In order to clarify thermodynamic stability of Mg-based long-period stacking ordered (LPSO) structure, we systematically study energetic preference for alloys on multiple stacking with different composition for random mixing of constituent…

Ab initio-calculated ideal strength and toughness describe the upper limits for mechanical properties attainable in real systems and can, therefore, be used in selection criteria for materials design. We employ density-functional ab initio…

The thermodynamical model of visco-elastic deformable solids at finite strains is formulated in a fully Eulerian way in rates. Also effects of thermal expansion or buoyancy due to evolving mass density in a gravity field are covered. The…

Traditionally, alloying and thermal treatment are considered as the main tools for design of new materials. Application of first-principles simulations can significantly accelerate the process of materials design, however, to account for…

Using an all-electron, first principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also investigate…

The superior properties of high-entropy multi-functional materials are strongly connected with their atomic heterogeneity through many different local atomic interactions. The detailed element-specific studies on a local scale can provide…