Abstract
We have performed a first-principles density functional theory method and molecular dynamics simulation on the Nb2AlC(001)/Nb(001), Nb2AlC(001)/Nb(110), and Nb2AlC(001)/Nb(111) interfaces. The results show that the Nb2AlC(001)/Nb(111) interface structure is the most stable structure of the three. The Al-Nb bonds at the Nb2AlC(001)/Nb(111) interfaces show covalence bonding character, while the Nb-Nb interface bonds are mainly metallic. The Nb-C bonds in Nb2AlC layers are very stable at up to 1500 K temperature and in an oxygen environment. The stable Nb2AlC(001)/Nb(111) structure may have very good oxidation resistance for applications in high-temperature turbines.
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