Molecular dynamics study on the shear strain induced martensite-like transformation between rutile and alpha-PbO2 phase of titanium dioxide

Y Liu and WX Wang and ZY Jiang and ZY Zhang, JOURNAL OF ALLOYS AND COMPOUNDS, 878, 160452 (2021).

DOI: 10.1016/j.jallcom.2021.160452

The martensitic-like transformation from rutile to alpha-PbO2 phase and its inverse phase transformation induced by shear strain were studied with molecular dynamics for titanium dioxide. After the strain exceeds 20.5% for the rutile phase, the martensitic alpha-PbO2 phase precipitates on the habitual plane between the new phase and parent phases, and then the stripe-shaped regions of the martensitic phase emerge between the edge and the center of the rutile-phase region. The titanium ions on the 011rut crystal plane in the local area have uneven shuffle along the 0-11rut and its opposite crystal direction,which means the shearing movements of titanium ions result in martensitic-like transformation. During the transition from the bulk alpha-PbO2 phase to the rutile phase, our potential barrier without any shear stress is 325 meV/TiO2 at 550 degrees C which is easy to be overcome for transformation. During the phase transition from the alpha- PbO2 phase to the rutile phase under certain shear stress, the rutile twins cannot appear separately in whole regions. (c) 2021 Elsevier B.V. All rights reserved.

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