Bending Rigidity of Two-Dimensional Titanium Carbide (MXene) Nanoribbons: A Molecular Dynamics Study

Abstract Two-dimensional (2D) transition metal carbides and nitrides (MXenes) were predicted to possess high mechanical properties, similar to their bulk counterparts – refractory carbides and nitrides, that represent some of the hardest materials. Bending rigidity is one of the most important and poorly understood mechanical characteristics of MXenes distinguishing them from many other single-atom thick 2D materials. We present results of in silico study of bending deformation of nanoribbons of three different 2D titanium carbides (Ti2C, Ti3C2 and Ti4C3). Dynamical behavior of the samples under applied bending load was simulated via classical molecular dynamics. The central deflection and bending rigidity of the MXene nanoribbons as a function of applied force were calculated. Calculated bending rigidity of the Ti2C nanoribbon is 5.21 eV at small deflections and nonlinearly increases at larger deflections, reaching the maximum magnitude of 12.79 eV before the onset of disintegration.

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