Transformation lifetimes and lower-barrier mechanisms

Establish the lifetimes of the reconstructed Ti₃C₂ polymorphs and determine whether defects, edges, or interphase boundaries provide lower-barrier transformation routes than the prescribed coherent pathway.

Background

The reported barriers were obtained from a prescribed-cell pathway in which lattice vectors were fixed at each image. The authors explicitly caution that this calculation does not determine the lifetimes of the metastable structures and does not rule out alternative mechanisms involving structural imperfections or interfaces. Quantifying these effects is necessary to assess the kinetic stability and realistic transformation behavior of the reconstructed networks.

References

These values describe an assembled prescribed-cell profile, including relaxation of the N′ endpoint, rather than a variable-cell minimum-energy path; they neither establish lifetimes nor exclude lower-barrier routes involving defects, edges, or interphase boundaries.

— Bond-Switching Reconstruction in Bare Ti3C2 MXene  (2610.11062 - Lin, 8 Oct 2026) in Section “Transformation landscape”