Abstract:The first principles method is used to study the intrinsic vacancy of Cr, Al, and C in Cr2AlC materials with formation energies of 1.89, 1.95, and 1.07 eV, respectively. It has been proven in previous research that Al layers could be easily removed from Cr2AlC, and the formation energies of Cr2AlC are, therefore, calculated in this study after removing two layers of Al atoms to form Cr2C. The formation energies of the H, He, and O atoms that replace the Al atoms are also calculated to be −2.83, 90.73, and −47.… Show more
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