Prediction of a Tensile Force-Induced Structural Phase Transition from beta-Ti3O5 to lambda-Ti3O5 by Molecular Dynamic Simulations

T Takeda and S Ohkoshi, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2022, e202101037 (2022).

DOI: 10.1002/ejic.202101037

Lambda trititanium pentoxide (lambda-Ti3O5) exhibits both a light- induced phase transition and a pressure-induced phase transition to beta trititanium pentoxide (beta-Ti3O5). Here, we investigate the possibility of a phase transition from beta-Ti3O5 to lambda-Ti3O5 by tensile force. Molecular dynamic simulations predict a tensile force-induced phase transition from beta-Ti3O5 to lambda-Ti3O5 when the tensile force (p) is applied in the c-axis direction. At p=4.2 GPa, the lattice constant of beta-Ti3O5 in the c-axis direction abruptly increases, whereas that in the b-axis direction decreases. Additionally, the beta angle drops from 91.7 degrees to 88.5 degrees. We also evaluate the atomic arrangements of the Ti(3), O(4), and O(3) sites. The distance between Ti(3) and O(3) increases, while that between Ti(3) and O(4) decreases, coinciding with the expansion of the c-axis lattice constant.

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