Molecular Dynamics Study of Bending Deformation of Mo2Ti2C3 and Ti4C3 (MXenes) Nanoribbons

Abstract

We report a computational study of the bending deformation of two-dimensional nanoribbons by classical molecular dynamics methods. Two-dimensional double transition metal carbides, together with monometallic ones, belong to the family of novel nanomaterials, so-called MXenes. Recently, it was reported that within molecular dynamics simulations, Ti4C3 MXene nanoribbons demonstrated higher resistance to bending deformation than thinner Ti2C MXene and other two-dimensional materials, such as graphene and molybdenum disulfide. Here, we apply a similar method to that used in a previous study to investigate the behavior of Mo2Ti2C3 nanoribbon under bending deformation, in comparison to the Ti4C3 sample that has a similar structure. Our calculations show that Mo2Ti2C3 is characterized by higher bending rigidity at DTi2Mo2C3≈92.15 eV than monometallic Ti4C3 nanoribbon at DTi4C3≈72.01 eV, which has a similar thickness. Moreover, approximately the same magnitude of critical central deflection of the nanoribbon before fracture was observed for both Mo2Ti2C3 and Ti4C3 samples, wc≈1.7 nm, while Mo2Ti2C3 MXene is characterized by almost two times higher critical value of related external force.