Molecular Dynamics Study of the Mechanical Properties of the Grapheme-like Titanium Carbide Ti2C

Abstract

Molecular dynamics simulations have been performed to study the mechanical properties of two-dimensional titanium carbide under tensile deformation. Young modulus was calculated from the linear part of strain-stress curve. From the radial distribution function it is found that the structure of the simulated samples is preserved during the deformation process. Calculated values of the elastic constants are in good agreement with the DFT data.