Related papers: High-Entropy Oxides Based on Valence Combinations:…
Photocatalytic hydrogen (H2) production and carbon dioxide (CO2) conversion to methane (CH4) are considered promising solutions for reducing CO2 emissions. However, the development of highly active photocatalysts is essential to efficiently…
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…
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…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
Using the Hubbard Hamiltonian for transition metal-3d and oxygen-2p states with perovskite geometry, we propose a new scaling procedure for a nontrivial extension of these systems to large spatial dimensions $D$. The scaling procedure is…
The charge, spin, and composition degrees of freedom in high-entropy alloy endow it with tunable valence and spin states, infinite combinations and excellent mechanical performance. Meanwhile, the stacking, interlayer, and angle degrees of…
Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, where small changes in free energy can drive phase transitions,…
The photocatalytic water-splitting process is thermodynamically challenging and requires catalysts with suitable band structures, as well as the presence of supporting cocatalysts. By considering the unique charge carrier mobility in…
Solar thermochemical hydrogen generation (STCH) is a promising approach for eco-friendly H2 production, but conventional STCH redox compounds often suffer from thermodynamic and kinetic limitations with limited tunability. Expanding from…
Phase transition is one of the most important phenomena in nature and plays a central role in materials design. All phase transitions are characterized by suitable order parameters, including the order-disorder phase transition. However,…
High-entropy alloys (HEAs), as multi-component materials with high configurational entropy, have garnered significant attention as new biomaterials; still, their low yield stress and high elastic modulus need to be overcome for future…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
High entropy alloys (HEA) represent a class of materials with promising properties, such as high strength and ductility, radiation damage tolerance, etc. At the same time, a combinatorially large variety of compositions and a complex…
High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems…
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…
Refractory high-entropy alloys (RHEAs) are compositionally complex materials which have been demonstrated to have the potential for exceptional strength at high operating temperatures. However, their composition space is vast, and other…
High entropy alloys (HEAs) represent a novel frontier in metallurgical advancements, offering exceptional mechanical properties owing to their unique multicomponent nature. This study explores a novel strategy utilising commodity powders -…
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…
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…
Oxygen transport membranes (OTMs), enabling catalytic reaction and gas separation, support crucial chemical engineering processes and decarbonization technologies, but their applications are hindered by limited oxygen permeation fluxes and…