Point defect formation in M₂AlC (M = Zr,Cr) MAX phases and their tendency to disorder and amorphize

Paul Bristowe & Shafqat Shah
First principles calculations are performed on Zr₂AlC and Cr₂AlC MAX phases to compare their ability to accommodate point defects under irradiation. Interatomic bonding is stronger in Cr₂AlC than Zr₂AlC but contrary to expectation Zr₂AlC exhibits higher vacancy and antisite pair formation energies. However, interstitials and Frenkel defects are generally more difficult to form in Cr₂AlC. The results are attributed to the mixed covalent/ionic/metallic nature of the bonding. Detailed comparison of all the energies suggests that...

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