The tolerance of Ti3SiC2 to hydrogen-induced embrittlement: A first principles calculation

Ti3SiC2, a layered ternary compound material combining the ceramic and metal properties, is considered one of candidate materials in nuclear industry. However, the problems of hydrogen embrittlement commonly existing in metals have not been investigated yet. Using the first-principles calculation, we investigated the effect of hydrogen on the cleavage characteristics of Ti3SiC2. It was found that cleavage fracturing inherent in Ti3SiC2 is not aggravated because the chain of Ti2–C–Ti1–C–Ti2–Si as a constructing unit of the crystal remains intact when hydrogen presented. The mechanical response of Ti3SiC2 to hydrogen is different from metals in nature.