First-principles calculations of high-pressure phase transition of TiO2 during decompression: From baddeleyite-type TiO2 to alpha-PbO2-type TiO2

作者：Murata Hidenobu^*; Taniguchi Takashi; Tanaka Isao

来源：Journal of Applied Physics, 2016, 120(14): 142108.

DOI：10.1063/1.4961714

First-principles calculations were used to investigate the phase transition from baddeleyite-type to alpha-PbO2-type TiO2 during decompression. An intermediate structure was found, and its space group is Pbc2(1), which is polarized along [001]. The phase transition was mainly caused by oxygen diffusion, which has low activation energy for the phase transition. The activation energy increased as the pressure decreased. These results suggest that rapid decompression and preventing oxygen diffusion would be an effective way of recovering baddeleyite-type TiO2. Published by AIP Publishing.

• 出版日期2016-10-14