Related papers: Modeling the Equilibrium Vacancy Concentration in …
The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
High entropy alloys (HEAs) have been increasingly attractive as promising next-generation materials due to their various excellent properties. It's necessary to essentially characterize the degree of chemical ordering and identify…
Controlling microstructure in fusion-based metal additive manufacturing (AM) remains a challenge due to numerous parameters directly impacting solidification conditions. Multiprincipal element alloys (MPEAs) offer a vast compositional…
The recently proposed pair-interaction model is applied to study a series of refractory high entropy alloys. The results demonstrate the simplicity, robustness, and high accuracy of this model in predicting the configuration energies of…
Vacancies play a pivotal role in determining the physical and chemical properties of materials. Introducing vacancies into two-dimensional (2D) materials offers a promising strategy for developing high-performance electrode materials for…
The inherent compositional heterogeneity of multi-principal element alloys (MPEAs) gives rise to complex, spatially varying mechanical fields that cannot be uniquely determined from coarse-grained composition descriptors. This…
Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we…
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property relationships in refractory high-entropy alloys (HEAs). Unlike…
Atomic-scale calculations indicate that both stress effects and chemical binding contribute to the redistribution of solute in the presence of vacancy clusters in magnesium alloys. As the size of the vacancy cluster increases, chemical…
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…
Refractory multi-principal element alloys (RMPEAs) represent a novel class of alloys characterized by an extensive compositional design space and the potential for exceptional mechanical performance under extreme conditions. While accurate…
High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
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 -…
High-entropy alloys (HEAs) are materials that consist of equimolar or near-equimolar multiple principal components but tend to form single phases, which is a new research topic in the field of metallurgy, have attracted extensive attention…
The development of high-entropy alloys (HEAs) has marked a paradigm shift in alloy design, moving away from traditional methods that prioritize a dominant base metal enhanced by minor elements. HEAs instead incorporate multiple alloying…
Refractory compositionally complex alloys (RCCAs) are considered the next generation high-temperature materials. However, their high-dimensional composition spaces are too large to explore by traditional density functional theory or…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…