Abstract Scope |
Chemically complex alloys, such as high entropy alloys and concentrated solid solution alloys, have many potential applications, but it is difficult to find quantitative parameters to describe and predict their structures and properties. Based on tight-binding scheme, we recently discovered a general correlation between electronic descriptors of local densities of states (LDOS), especially d-band LDOS, and the solute-defect interaction energies in binary alloys of body-centered-cubic refractory metals (such as W and Ta) with transition-metal substitutional solutes. Our correlation model can be used as a screening tool to study the solute segregation in general crystalline defects. We extend and modify these electronic descriptors for chemically complex alloys. The correlations between fundamental mechanical alloy properties, such as elastic moduli, stacking fault energies and surface energies, and possible electronic descriptors are explored. These general electronic descriptors can be used to speed up the search of chemically complex alloys with improved hardness and ductility. |