Atomistic simulation of two-dimensional titanium carbide Ti2C fracture under uniform tensile strain

The paper presents the results of the computer simulation of the failure dynamic of two-dimensional (or graphene like) titanium carbide Ti2C. The behavior of the sample under uniform tensile strain is studied within classical molecular dynamic (MD) simulation technique. Atomic configurations of the Ti2C nanosheet were computed for different values of the tensile strain. Performed simulation shows that cracks in the sample occur at strain of 0.07. Elastic constant of the Ti2C estimated from the strain-stress curve during uniform tension agrees with reported earlier values.