First-principles analysis of the effects of oxygen, vacancies, and their complexes on the screw dislocation motion in body-centered cubic Nb

Tsuru, Tomohito   ; Lobzenko, I.   ; Ogata, Shigenobu*; Han, W.-Z.*

Some solute atoms induce hardening and embrittlement in body-centered-cubic refractory metals. Especially interstitial oxygen has a dramatic hardening effect in Nb, where the yield stress of oxygen-doped Nb alloys becomes more than twice as high as that of pure Nb. Conventional mechanisms cannot explain the oxygen-induced dramatic hardening since the interaction between dislocation and oxygen is relatively weak. Here, we focused on the three-body interaction of a screw dislocation with oxygen and vacancy. Our first-principles calculations revealed that the formation of vacancy-oxygen pair enhances the attractive interaction with a screw dislocation though the interaction between oxygen and dislocation is repulsive. Furthermore, this feature was found to be a unique nature of oxygen in Nb. The vacancy-oxygen pair increases the energy barrier for dislocation motion more significantly than an isolated vacancy and oxygen interstitial. We have discovered a new oxygen-induced mechanism: a unique octahedral-tetrahedral shuffling process of oxygen dominantly contributes to the dramatic hardening. Thus, the widely distributed vacancy-oxygen pairs behave as strong obstacles for dislocation motion that causes damage accumulation and successive hardening in oxygen-doped BCC alloys.