Theoretical study on martensitic-type transformation path from rutile phase to α-PbO2 phase of TiO2

doi:10.1088/1674-1056/ab8abe

Abstract The martensitic-type phase transformation paths from the rutile to the α-PbO₂ phase of TiO₂ are studied with linear interpolation and NEB/G-SSNEB methods based on first-principles calculations. Its potential energy surface and the lowest energy path are revealed. Our results indicate that the titanium atoms of the rutile phase shuffle along the [0-11]_rut crystal direction to form the α-PbO₂ phase. During the phase transition, the oxygen atoms are dragged by the heavier titanium atoms and then reach their new equilibrium positions. The barrier of phase transition from nudged elastic band theory is about 231 meV, which is qualitatively consistent with previous theoretical calculations from the monoclinic phase to the tetragonal phase for ZrO₂ and HfO₂. Debye model can also be successfully used to predict the pressure and temperature of the phase transformation.

Keywords: phase transition transition barrier Debye's theory NEB method

Received: 11 February 2020
Revised: 14 March 2020
Accepted manuscript online:

PACS:	61.43.Bn	(Structural modeling: serial-addition models, computer simulation)
	64.70.K-
	61.50.Ks	(Crystallographic aspects of phase transformations; pressure effects)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51872227, 51572219, and 11447030).

Corresponding Authors: Zhen-Yi Jiang
E-mail: jiangzhenyi@nwu.edu.cn

Cite this article:

Wen-Xuan Wang(王文轩), Zhen-Yi Jiang(姜振益), Yan-Ming Lin(林彦明), Ji-Ming Zheng(郑继明), Zhi-Yong Zhang(张志勇) Theoretical study on martensitic-type transformation path from rutile phase to α-PbO₂ phase of TiO₂ 2020 Chin. Phys. B 29 076101

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Theoretical study on martensitic-type transformation path from rutile phase to α-PbO2 phase of TiO2

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Theoretical study on martensitic-type transformation path from rutile phase to α-PbO₂ phase of TiO₂