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Element‐specific displacements in defect‐enriched TiO 2 : Indication of a flash sintering mechanism
Author(s) -
Jongmanns Malte,
Wolf Dietrich E.
Publication year - 2020
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.16696
Subject(s) - rutile , brillouin zone , materials science , sintering , lattice (music) , ceramic , vibration , lattice vibration , flash (photography) , mineralogy , condensed matter physics , chemical physics , molecular physics , crystallography , composite material , chemistry , optics , physics , phonon , organic chemistry , quantum mechanics , acoustics
Flash sintering experiments of ceramics indicate the formation of a state far from equilibrium. It is hypothesized that this state is enriched by Frenkel defects. The possibility is investigated that such lattice defects are being generated by a proliferation of lattice vibrations that lie close to the Brillouin zone edge. We show by means of Molecular Dynamics simulations of rutile TiO 2 that this mechanism generates Frenkel defects in concentrations far beyond equilibrium. These defects deform the whole lattice in a way that the mean‐square displacements of the vibration amplitudes of the Ti and O atoms are specifically enhanced. This finding compares well to atomic displacement data of flash sintered rutile TiO 2 reported recently.