Review
Open access
Sep 2026
Molecular modelling of high-entropy alloys: from quantum to atomistic, and machine learning
High-entropy alloys (HEAs), characterized by complex multielement compositions, offer broad opportunities to tune mechanical, corrosion, thermal, wetting, and functional properties, while their vast configurational space makes molecular modelling essential. This review evaluates progress across computational thermody...
M. Pellegrino, Mokhtar Ganjali Koli, Fabiano Tarulli et al.
· npj Computational Materials · 0 citations