Phase transformations among TiO2 polymorphs

Nanoscale
Miao SongDongsheng Li

Abstract

Polymorphs widely exist in nature and synthetic systems and are well known to determine material properties. Understanding phase transformation mechanisms among polymorphs enables the design of structures and tuning of phases to tailor material properties. However, current understanding is limited due to the lack of direct observations of the structural evolution at the atomic scale. Here, integrating (semi) in situ transmission electron microscopy and density functional theory, we report atomic structural evolutions of phase transformation from anatase (A) to rutile (R), brookite (B), R-phase, and TiO. Besides the consistent paths with previous reports, we discover several unreported paths, including a [001] direction and (020) plane of anatase to [100]R and (01[combining macron]1)R of rutile, respectively, ([001]A||[100]R, (020)A||(01[combining macron]1)R) and [001]A||[001]B, (020)A||(220)B. Density functional theory analysis elucidates atomic structural evolution during the processes and over 16% of Ti-O bonds break and reform during the processes with energy barriers of ∼0.7-1.0 eV per TiO2 formula unit. Under electron-beam irradiation, anatase particles transform into TiO2-R phase or TiO at high or room temperature, respec...Continue Reading

References

Sep 6, 2003·Nature Materials·Jiankuai DiaoMartin L Dunn
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Jan 19, 2010·Nature Nanotechnology·Deok-Hwang KwonCheol Seong Hwang
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Methods Mentioned

BETA
transmission electron microscopy
electron diffraction

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