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In this paper, the effects of hydrogen interstitial defect on the structural stability of two kinds of MAX materials (Ti3SiC2 and Ti3AlC2) were investigated by first-principles calculations. The results indicated that the hydrogen interstitial energetically prefers to reside at the 2Ti3Si site for Ti3SiC2 and 3TiAl site for Ti3AlC2, respectively, and the latter has much lower formation energy. Both...
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