中国物理B ›› 2020, Vol. 29 ›› Issue (7): 76101-076101.doi: 10.1088/1674-1056/ab8abe

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

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

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)   

  1. 1 Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, Xi'an 710069, China;
    2 Stanford Research Computing Center, Stanford University, Stanford, California 94305, USA
  • 收稿日期:2020-02-11 修回日期:2020-03-14 出版日期:2020-07-05 发布日期:2020-07-05
  • 通讯作者: Zhen-Yi Jiang E-mail:jiangzhenyi@nwu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51872227, 51572219, and 11447030).

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

Wen-Xuan Wang(王文轩)1, Zhen-Yi Jiang(姜振益)1, Yan-Ming Lin(林彦明)1, Ji-Ming Zheng(郑继明)1, Zhi-Yong Zhang(张志勇)1,2   

  1. 1 Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Modern Physics, Northwest University, Xi'an 710069, China;
    2 Stanford Research Computing Center, Stanford University, Stanford, California 94305, USA
  • Received:2020-02-11 Revised:2020-03-14 Online:2020-07-05 Published:2020-07-05
  • Contact: Zhen-Yi Jiang E-mail:jiangzhenyi@nwu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51872227, 51572219, and 11447030).

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摘要： 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.

关键词: phase transition, transition barrier, Debye's theory, NEB method

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.

Key words: phase transition, transition barrier, Debye's theory, NEB method

中图分类号:  (Structural modeling: serial-addition models, computer simulation)

  • 61.43.Bn
61.50.Ks (Crystallographic aspects of phase transformations; pressure effects)