Dual Role of Nb in Defect-Mediated Strength and Ductility of {\gamma}-TiAl Alloys

TL;DR

This study reveals how Nb atoms in { extgamma}-TiAl alloys enhance strength and ductility through defect formation and atomic site occupation, providing mechanistic insights for alloy design.

Contribution

It uncovers the dual role of Nb in defect-mediated strengthening and ductility enhancement using advanced simulations and neural network potentials.

Findings

Nb atoms mainly occupy Ti sites and form short-range order with Al.

NbAl and TiAl antisite defects reduce stacking fault energies and promote twinning.

Defects increase Peierls stress, strengthening the alloy but also affecting ductility.

Abstract

The origin of the superior high-temperature strength of {\gamma}-TiAl with high Nb addition remains highly controversial, largely due to the unclear role of Nb atoms. Using large-scale hybrid Monte Carlo and molecular dynamics simulations with a self-developed neural network potential,we show that Nb atoms predominantly occupy Ti sites and form short-range order with neighboring Al atoms, but a non-negligible fraction also occupies Al sites (NbAl) and promotes the formation of antisite defects (TiAl). Both the NbAl and TiAl antisites exceptionally reduce stacking fault energies and facilitate deformation twinning, thereby enhancing plasticity. Meanwhile, these substitutional and antisite defects also increase the Peierls stress of both screw and edge dislocations, which hinders dislocation motion to cause pronounced solid-solution strengthening. This work provides mechanistic insights into the dual role of Nb in enhancing both strength and ductility in {\gamma}-TiAl and further offers guidance for defect and composition engineering in advanced alloy systems.