Cleavage fracture in Ti3SiC2 from first-principles

Using ab initio full-potential linearized plane wave calculations, we studied the cleavage characteristics for three basal planes in Ti3SiC2 and found that the habit cleavage should be between the Ti and Si hexagonal layers. The estimations of fracture properties under tensile stress showed a significant stretching of the Ti–Si bonds before failure that may explain the damage tolerance of Ti3SiC2.