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.