A ductility metric for refractory-based multi-principal-element alloys

Abstract

We propose a quantum-mechanical dimensionless metric, the local$-$lattice distortion (LLD), as a reliable predictor of ductility in refractory multi-principal-element alloys (RMPEAs). The LLD metric is based on electronegativity differences in localized chemical environments and combines atomic$-$scale displacements due to local lattice distortions with a weighted average of valence$-$electron count. To evaluate the effectiveness of this metric, we examined body$-$centered cubic (bcc) refractory alloys that exhibit ductile$-$to$-$brittle behavior. Our findings demonstrate that local$-$charge behavior can be tuned via composition to enhance ductility in RMPEAs. With finite$-$sized cell effects eliminated, the LLD metric accurately predicted the ductility of arbitrary alloys based on tensile$-$elongation experiments. To validate further, we qualitatively evaluated the ductility of two refractory RMPEAs, i.e., NbTaMoW and Mo$_{72}$W$_{13}Ta$_{10}Ti$_{2.5}Zr$_{2.5}, through the observation of crack formation under indentation, again showing excellent agreement with LLD predictions. A comparative study of three refractory alloys provides further insights into the electronic-structure origin of ductility in refractory RMPEAs. This proposed metric enables rapid and accurate assessment of ductility behavior in the vast RMPEA composition space.