Prediction of a Tensile Force‐Induced Structural Phase Transition from β‐Ti3O5 to λ‐Ti3O5 by Molecular Dynamic Simulations

• Published in: European journal of inorganic chemistry Vol. 2022; no. 8
• Main Authors: Takeda, Takuma, Ohkoshi, Shin‐ichi
• Format: Journal Article
• Language: English
• Published: Weinheim Wiley Subscription Services, Inc 18.03.2022
• Subjects: Inorganic chemistry; Lattice parameters; Molecular dynamic simulations; Molecular dynamics; Phase transitions; Tensile force; Titanium oxides; λ-Ti3O5
• ISSN: 1434-1948; 1099-0682
• DOI: 10.1002/ejic.202101037

Lambda trititanium pentoxide (λ‐Ti3O5) exhibits both a light‐induced phase transition and a pressure‐induced phase transition to beta trititanium pentoxide (β‐Ti3O5). Here, we investigate the possibility of a phase transition from β‐Ti3O5 to λ‐Ti3O5 by tensile force. Molecular dynamic simulations predict a tensile force‐induced phase transition from β‐Ti3O5 to λ‐Ti3O5 when the tensile force (p) is applied in the c‐axis direction. At p=4.2 GPa, the lattice constant of β‐Ti3O5 in the c‐axis direction abruptly increases, whereas that in the b‐axis direction decreases. Additionally, the β angle drops from 91.7° to 88.5°. 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. Lambda trititanium pentoxide (λ‐Ti3O5) shows a pressure‐induced phase transition to beta trititanium pentoxide (β‐Ti3O5). Herein molecular dynamic simulations explore the possibility of an inverse transition from β‐Ti3O5 to λ‐Ti3O5 by tensile force. Applying a tensile force of 4.2 GPa along the c‐axis direction causes an abrupt change in the lattice constants, resulting in a β‐ to λ‐phase transition.