Multihyperuniform long-range order in medium-entropy alloys

Medium-entropy alloys (MEAs) and high-entropy (HEAs) are composed of mixtures equal or relatively large proportions three more elements, distinctly different from traditional metallic which contain one two major components with smaller amounts other elements. Recently MEAs HEAs have received extensive research attention because they found to possess superior mechanical performance, unusual thermal electronic transport properties, resistant corrosion; however, a fundamental understanding the atomic structures these is still largely lacking. In this work, we develop multihyperuniform (MH) model for disordered medium-entropy (MEAs), in normalized infinite-wavelength composition fluctuations all species completely suppressed, i.e., hidden long-range order. Using SiGeSn alloy as representative example, show that new type highly efficient generic computational results stable lower-energy states compared prevailing models (quasi)random structures, captures experimentally observed short-range orders missing models. The MH approximately realizes Vegard’s law, offers rule-of-mixture predictions lattice constants band gap, thus can be considered an ideal mixing state. multihyperuniformity also directly gives rise enhanced gaps properties at low temperatures open up novel potential applications optoelectronics thermoelectrics. Our readily applied generalized medium- orders, may account some previously discrepancies between theory experiment.