Atomistic Modelling and Simulation (AMS)
Superioniclike diffusion in an elemental crystal: bcc titanium
D. G. Sangiovanni, J. Klarbring, D. Smirnova, N. V. Skripnyak, D. Gambino, M. Mrovec, S. I. Simak, I. Abrikosov.
Physical Review Letters, 123, 105501, (2019)
Recent theoretical investigations [A. B. Belonoshko et al. Nat. Geosci. 10, 312 (2017)] revealed the occurrence of the concerted migration of several atoms in bcc Fe at inner-core temperatures and pressures. Here, we combine first-principles and semiempirical atomistic simulations to show that a diffusion mechanism analogous to the one predicted for bcc iron at extreme conditions is also operative and of relevance for the high-temperature bcc phase of pure Ti at ambient pressure. The mechanism entails a rapid collective movement of numerous (from two to dozens) neighbors along tangled closed-loop paths in defect-free crystal regions. We argue that this phenomenon closely resembles the diffusion behavior of superionics and liquid metals. Furthermore, we suggest that concerted migration is the atomistic manifestation of vanishingly small ω-mode phonon frequencies previously detected via neutron scattering and the mechanism underlying anomalously large and markedly non-Arrhenius self-diffusivities characteristic of bcc Ti.