Crystallographic orderings in high-entropy alloys induced by the addition of Al: Ab initio theory and atomistic simulations
Date:
Contributed talk at the 2025 Psi-k (Global materials simulation & electronic structure network) conference.
Abstract
High-entropy alloys (HEAs) are usually expected to form disordered, single-phase solid solutions. However, it is understood that the addition of Al to HEAs as an alloying element promotes crystallographic ordering in some systems. Here, we elucidate the underlying electronic mechanisms driving this phenomenon. We combine electronic structure calculations, a concentration wave analysis, and atomistic simulations to examine the phase stability of several prototypical Al-containing HEAs, including AlxCrFeCoNi [1] and AlTiVNb [2]. In alignment with experimental observations, we predict crystallographic orderings emerging at high temperatures in the considered Al-containing HEAs, as well as eventual decomposition into multiple competing phases with decreasing temperature. Our atomistic simulations facilitate extraction of representative thermally equilibrated atomic configurations for use in other modelling approaches, such as in the training datasets of machine-learned interatomic potentials.
References
[1] Woodgate, Marchant, Pártay, Staunton, npj Computational Materials 11, 271 (2024).
[2] Woodgate, Naguszewski, Redka, Minár, Quigley, Staunton, arXiv:2503.13235.