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

Shafqat Shah and Paul D. Bristowe

29th of August

Abstract

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 the preferred defects in Zr₂AlC and Cr₂AlC are the V_Al+Al_i Frenkel and Cr_Al+Al_Cr antisite respectively. Thus the potential response of the two phases to irradiation is different and taking account of other competing defects it is suggested that Zr₂AlC is less susceptible to amorphization.