Related papers: Modeling refractory high-entropy alloys with effic…
Refractory High-Entropy Alloys (RHEAs) hold promising potential to be used as structural materials in future nuclear fusion reactors, where W and its alloys are currently leading candidates. Fusion materials must be able to withstand…
The body centered cubic (BCC) high entropy alloys MoNbTaW and MoNbTaVW show exceptional strength retention up to 1900K. The mechanistic origin of the retained strength is unknown yet is crucial for finding the best alloys across the immense…
Radiation damage in structural materials is a major challenge for advanced nuclear energy systems, and niobium is of particular interest due to its high melting point, mechanical strength, and corrosion resistance. To better understand its…
X-ray powder diffraction, electrical resistivity, magnetization, and thermodynamic measurements were conducted to investigate the structure and superconducting properties of TiHfNbTaMo, a novel high-entropy alloy possessing a valence…
Refractory complex concentrated alloys, composed of multiple principal refractory elements, are promising candidates for high-temperature structural applications due to their exceptional thermal stability and high melting points. However,…
Conflicting experiments disagree on whether the titanium-vanadium (Ti-V) binary alloy exhibits a body-centred cubic (BCC) miscibility gap or remains completely soluble. A leading hypothesis attributes the miscibility gap to oxygen…
Wadsley-Roth (WR) niobates have emerged as high-rate anode materials that can combine rapid ionic diffusion with good electronic conductivity. WR compounds have been defect-enhanced by limited annealing, however, such materials often…
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 -…
We aim to understand the formation of cloud condensation nuclei in oxygen-rich substellar atmospheres by calculating fundamental properties of the energetically most favorable vanadium oxide molecules and clusters. A hierarchical…
We study order transitions and defect formation in a model high-entropy alloy (CuNiCoFe) under ion irradiation by means of molecular dynamics simulations. Using a hybrid Monte-Carlo/molecular dynamics scheme a model alloy is generated which…
Nanocrystalline alloys (nanoalloys) are prone to grain growth. It is known that grain boundary segregation and precipitation can stabilize nanoalloys, but the stabilization becomes less effective at high temperatures and adding grain growth…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
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…
Machine-learned potentials (MLPs) have exhibited remarkable accuracy, yet the lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their applicability. Here, we present a feasible approach for constructing a…
Energy efficiency is motivating the search for new high-temperature metals. Some new body-centered-cubic random multicomponent "high entropy alloys (HEAs)" based on refractory elements (Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr) possess exceptional…
The unique properties exhibited in immiscible metals, such as excellent strength, hardness, and radiation-damage tolerance, have stimulated the interest of many researchers. As a typical immiscible metal system, the Cu-W nano-multilayers…
We study theoretically large metal clusters containing vacancies. We propose an approach, which combines the Kohn-Sham results for monovacancy in a bulk of metal and analytical expansions in small parameters $c_{v}$ (relative concentration…
In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…
W and W-based high-entropy alloys (HEAs) are promising candidates for plasma-facing materials in fusion reactors. While irradiation studies on W have revealed a tendency for helium (He) bubble formation and radiation-induced defects,…
Monoclinic bismuth vanadate (BiVO$_4$) is a promising $n$-type semiconductor for applications in sunlight-driven water splitting. Several studies have shown that its photocatalytic activity is greatly enhanced by high concentrations of Mo…