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Surface Segregation of NbAl3 Alloys by Boron Doping

First‐principles calculations have been performed to investigate the segregation energies and electronic structures of boron element in the NbAl3 surfaces. The calculated results show that the boron can spontaneously segregate from bulk to surface, which is good for the high‐temperature oxidation resistance. The bonding interactions between boron and its neighboring Nb atoms are enhanced, indicating that the boron stability in NbAl3 surfaces becomes stronger when boron atoms move from interior to surface. Moreover, the electronic structures before and after boron substitutions have been analyzed, which favor the possible migration path.