Modeling of high entropy alloys of refractory elements

M. F. DEL GROSSO; G. BOZZOLO; H.O. MOSCA

PHYSICA B - CONDENSED MATTER

ELSEVIER SCIENCE BV

Año: 2012 vol. 407 p. 3285 - 3287

0921-4526

Reverting the traditional process of developing new alloys based on one or two single elements with minorityadditions, the study of high entropy alloys (HEA) (equimolar combinations of many elements) has become a relevantand interesting new field of research due to their tendency to form solid solutions with particular properties in theabsence of intermetallic phases. Theoretical or modeling studies at the atomic level on specific HEA, describing theformation, 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 andW-Nb-Mo-Ta-V HEA, for which experimental background exists. An atomistic modeling approach is applied forthe determination of the role of each element and identification of the interactions and features responsible forthe transition to the high entropy regime. Results for equimolar alloys of 4 and 5 refractory elements, for whichexperimental results exist, are shown. A straightforward algorithm is introduced to interpret the transition to thehigh entropy regime.