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High-Entropy Alloys (HEAs) exhibit complex atomic interactions, with short-range order (SRO) playing a critical role in determining their properties. Traditional methods, such as Monte Carlo generator of Special Quasirandom Structures…
High-entropy alloys (HEAs) have attracted growing attention for their exceptional mechanical and thermal properties arising from complex atomic configurations. In this paper, we propose crystal fractional graph neural network for predicting…
The true power of computational research typically can lay in either what it accomplishes or what it enables others to accomplish. In this work, both avenues are simultaneously embraced across several distinct efforts existing at three…
Medium- and high-entropy alloy (MEA and HEA) superconductors have attracted considerable interest since their discovery. This paper reports the superconducting properties of ternary tungsten-containing MEA V4Ti2W for the first time. V4Ti2W…
High-entropy alloys (HEAs) and their corresponding high-entropy hydrides are new potential candidates for negative electrode materials of nickel-metal hydride (Ni-MH) batteries. This study investigates the cyclic electrochemical hydrogen…
High entropy alloys (HEAs) are a class of novel materials that exhibit superb engineering properties. It has been demonstrated by extensive experiments and first principles/atomistic simulations that short-range order in the atomic level…
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…
Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory…
Despite high interest in compact and safe storage of hydrogen in the solid-state hydride form, the design of alloys that can reversibly and quickly store hydrogen at room temperature under pressures close to atmospheric pressure is a…
We report on the synthesis and superconductivity of high-entropy-alloy-type (HEA-type) compounds TrZr2 (Tr = Fe, Co, Ni, Rh, Ir), in which the Tr site satisfies the criterion of HEA. Polycrystalline samples of HEA-type TrZr2 with four…
Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…
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…
First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…
Active, selective and stable catalysts are imperative for sustainable energy conversion, and engineering materials with such properties are highly desired. High-entropy alloys (HEAs) offer a vast compositional space for tuning such…
High entropy alloys are finding significant scientific interest due to their exotic microstructures and exceptional properties resulting thereof. These alloys have excellent corrosion resistance and may find broad range of applications from…
A series of new Cr$_{5+x}$Mo$_{35-x}$W$_{12}$Re$_{35}$Ru$_{13}$C$_{20}$ high-entropy alloys (HEAs) have been synthesized and characterized by x-ray diffraction, scanning electron microscopy, electrical resistivity, magnetic susceptibility…
SnBiInZn based high entropy alloy (HEA) was studied as a low reflow temperature solder with melting point around 80 oC. The wetting angle is about 52o after reflow at 100 oC for 10 min. The interfacial intermetallic compound (IMC) growth…
Stacking Fault Energy (SFE) is an intrinsic alloy property that governs much of the plastic deformation mechanisms observed in fcc alloys. While SFE has been recognized for many years as a key intrinsic mechanical property, its inference…
Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in…
High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…