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High-entropy alloys (HEAs) with multiple constituent elements have been extensively studied in the past 20 years due to their promising engineering application. Previous experimental and computational studies of HEAs focused mainly on…
Recent theoretical and practical research has focused on multi-component High Entropy Alloys (HEAs), which have superior mechanical and functional properties than standard alloys based on a single major element, thereby establishing a new…
Traditionally, increasing compositional complexity and chemical diversity of high entropy alloy ceramics whilst maintaining a stable single-phase solid solution has been a primary design strategy for the development of new ceramics.…
Safe and high-density storage of hydrogen, for a clean-fuel economy, can be realized by hydride-forming materials, but these materials should be able to store hydrogen at room temperature. Some high-entropy alloys (HEAs) have recently been…
High entropy oxides (HEO) hold the potential to revolutionize the conventional material paradigms by leveraging high order of chemical disorder that induces highly desirable exotic phases for advanced applications. Here, we devise a…
High-entropy alloys (HEAs) exhibit exceptional catalytic performance due to their complex surface structures. However, the vast number of active binding sites in HEAs, as opposed to conventional alloys, presents a significant computational…
Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…
Using fluorite oxides as an example, this study broadens high-entropy ceramics (HECs) to compositionally-complex ceramics (CCCs) or multi-principal cation ceramics (MPCCs) to include medium-entropy and/or non-equimolar compositions. Nine…
We report the superconducting properties of new hexagonal Nb$_{10+2x}$Mo$_{35-x}$Ru$_{35-x}$Rh$_{10}$Pd$_{10}$ high-entropy alloys (HEAs) (0 $\leq$ $x$ $\leq$ 5). With increasing $x$, the superconducting transition temperature $T_{\rm c}$…
High-entropy alloys (HEAs) are attracting attention due to their exceptional properties, such as enhanced mechanical toughness, superconducting robustness, and thermoelectric performance. Numerous HEAs have been developed for diverse…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
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…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
Hydrophobic eutectic solvents (HES) are emerging as sustainable alternatives to conventional organic solvents for the extraction of molecular pollutants from water. Yet, their selectivity remains poorly understood, hindering the predictive…
In this study, an efficient first-principles approach for calculating the thermodynamic properties of mixed metal oxides at high temperatures is demonstrated. More precisely, this procedure combines density functional theory and harmonic…
Methane (CH4) formation from photocatalytic carbon dioxide (CO2) conversion in water is currently of interest because methane is a fuel, and it can also be transformed into other useful hydrocarbons. However, achieving high selectivity to…
High-entropy alloys (HEAs) are at the focus of current research for their diverse properties, including superconductivity and structural polymorphism. However, the polymorphic transition has been observed only in nonsuperconducting HEAs and…
Here, we designed two promising schemes to realize the high-entropy structure in a series of quasi-two-dimensional compounds, transition metal dichalcogenides (TMDCs). In the intra-layer high-entropy plan, (HEM)X2 compounds with…
Since the discovery of superconductivity in a high-entropy alloy (HEA) Ti-Zr-Nb-Hf-Ta in 2014, the community of superconductor science has explored new HEA superconductors to find the merit of the HEA states on superconducting properties.…