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High-entropy alloys (HEAs) exhibit exceptional properties arising from a combination of thermodynamic, kinetic and structural factors and have found applications in numerous fields such as aerospace, energy, chemical industries, hydrogen…

The co-segregation of impurities in multicomponent alloys has been widely recognized as an effective strategy for tailoring material properties. However, quantitative predictions of co-segregation behavior remain a significant challenge for…

High Entropy Alloys (HEAs) are designed by mixing multiple metallic species in nearly the same amount to obtain crystalline or amorphous materials with exceptional mechanical properties. Here we use molecular dynamics simulations to…

Metal-organic frameworks (MOFs) are promising materials for methane capture due to their high surface area and tunable properties. Metal substitution represents a powerful strategy to enhance MOF performance, yet systematic exploration of…

Structural High Entropy Alloys (HEAs) are crucial in advancing technology across various sectors, including aerospace, automotive, and defense industries. However, the scarcity of integrated chemistry, process, structure, and property data…

Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…

The successful synthesis of high entropy alloy (HEA) nanoparticles, a long-sought goal in materials science, opens a new frontier in materials science with applications across catalysis, electronics, structural alloys, and energetic…

Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…

High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) is a vital tool for characterizing single-atom catalysts (SACs). However, reliable elemental identification of different atoms remains challenging because…

This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…

To date, density functional theory (DFT) is one of the most accurate and yet practical theory to gain insight about materials properties. Although successful, the computational cost is the main hurdle even today. A way out is combining DFT…

Metal-organic frameworks (MOFs) are of immense interest in applications such as gas storage and carbon capture due to their exceptional porosity and tunable chemistry. Their modular nature has enabled the use of template-based methods to…

High-entropy oxide (HEO) thermodynamics transcend temperature-centric approaches, spanning a multidimensional landscape where oxygen chemical potential plays a decisive role. Here, we experimentally demonstrate how controlling the oxygen…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…

We introduce an interpretable deep learning framework that predicts the cohesive energy of transition-metal alloys (TMAs) by embedding cohesion theory within graph neural networks (GNNs). Beyond accurate prediction of cohesive energy, a key…

Atom probe tomography (APT) is ideally suited to characterize and understand the interplay of chemical segregation and microstructure in modern multicomponent materials. Yet, the quantitative analysis typically relies on human expertise to…

High entropy alloys (HEAs) have emerged as a new class of multicomponent materials, which have potential for high temperature applications. Phase stability and creep deformation, two key selection criteria for high temperature materials,…

High entropy alloys (HEAs) are a new class of metals that exhibit unique mechanical performance. Among HEAs, additively manufactured eutectic high entropy alloys (AM-EHEAs) have recently emerged as candidate materials for use in extreme…

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…