Reduction of the TiO 2– x melting temperature induced by oxygen deficiency with implications on experimental data accuracy and structural transition processes

Molecular dynamics simulations show a clear reduction of the melting temperature of rutile TiO 2 induced by O deficiency. The observed effect is considerably stronger than reported in the experimental literature. This difference may be caused by a lack of knowledge of the O content at the melting point during experiments. In combination with temperature induced reduction, the melting temperature reduction poses questions about the process of Magnéli phase formation in TiO 2 memristor devices. Using TiO 2 as a model for transition metal oxide ceramics, we propose a mechanism for the flash sintering process.Time evolution of the Ti–Ti g ( r ) at 2500 K at 6.9% and 9,3% O deficiency during MD simulation at the 0 K volume. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)