Modeling of high entropy alloys of refractory elements

Abstract

Reverting the traditional process of developing new alloys based on one or two single elements with minority additions, the study of high entropy alloys (HEA) (equimolar combinations of many elements) has become a relevant and interesting new field of research due to their tendency to form solid solutions with particular properties in the absence of intermetallic phases. Theoretical or modeling studies at the atomic level on specific HEA, describing the formation, structure, and properties of these alloys are limited due to the large number of constituents involved. In this work we focus on HEA with refractory elements showing atomistic modeling results for W–Nb–Mo–Ta and W–Nb–Mo–Ta–V HEA, for which experimental background exists. An atomistic modeling approach is applied for the determination of the role of each element and identification of the interactions and features responsible for the transition to the high entropy regime. Results for equimolar alloys of 4 and 5 refractory elements, for which experimental results exist, are shown. A straightforward algorithm is introduced to interpret the transition to the high entropy regime.