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Reduction of the TiO 2– x melting temperature induced by oxygen deficiency with implications on experimental data accuracy and structural transition processes
Author(s) -
Knaup J. M.,
Marx J.,
Frauenheim T.
Publication year - 2014
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201409042
Subject(s) - rutile , materials science , oxide , molecular dynamics , melting point , ceramic , thermodynamics , oxygen , melting temperature , transition metal , phase transition , chemical physics , chemistry , metallurgy , computational chemistry , physics , composite material , organic chemistry , biochemistry , catalysis
AbstractMolecular 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)