The effect of atomic radius modification on topological parameters of high-entropy alloys

Abstract

The atomic radii of the elements involved in the composition of metal alloys, especially high-entropy alloys (HEAs), change due to the specific local interaction between the atoms. This fact leads to an update in the atomic radii of the elements involved that depends on the alloy constituents. This update reflects a more realistic prediction of the alloy’s behavior. In this particular, one of the most widespread approaches in terms of HEAs design is the parametric one. Therefore, in this paper we calculate topological parameters of HEAs considering two conditions: (a) atomic radii as pure metals (without atomic radii modification); (b) atomic radii in the context of the designed alloys (with atomic radii modification). Both results are compared to analyze the impact of the radii update in the HEAs designed. The former is calculated via the software DIAMOY 2.0, and the latter is obtained via DIAMOY 3.0. When comparing the conditions before and after atomic radii modification, the results show that the topological parameters increased up to 330%, which turned the statuses of the parameters inadequate to form solid solution.