Formation and strengthening mechanism of ordered interstitial complexes in multi-principle element alloys

Ordered interstitial complexes (OIC) are in the intermediate state between random interstitial solutes and chemical compounds, which can effectively improve the mechanical performance of multi-principle element alloys. Nevertheless, experimentally observing the complex atomic details of OIC formation and their interaction with dislocations remains challenging. Meanwhile, the simulations of the OIC behavior faced the dilemma of lacking interatomic potentials for multi-component systems. In this work, we investigate the oxygen OICs in TiNbZr medium entropy alloys as a typical example to elucidate the strengthening and toughening mechanisms of OICs with a developed highly accurate deep learning potential. The formation mechanism, atomic packing of OICs and their interaction with dislocations, were then elucidated by molecular dynamics simulations with the developed potential. The interstitial atoms were found to aggregate energetically and increase the barrier of dislocation movement upon loading. It was found that the Nb content has a significant impact on the morphology and distribution of OICs. The decrease of Nb content favors the formation of larger cluster-like OICs. The existence of OICs can remarkably enhance the critical shear stress required for continuous dislocation movement. A pinning-cutting behavior was found when an edge dislocation encounters an OIC while a cross-slip behavior occurred when a screw dislocation encounters an OIC. The developed interatomic potential provides a valuable tool for elucidating the deformation mechanisms of TiNbZrO alloys and highlights the significant effects of OICs on the mechanical performance of multi-principle element alloys.