Abstract
Employing the first-principles simulation combined with the statistical model, we have investigated the interplay between impurity of nitrogen (N) and vacancy in molybdenum (Mo). Single N atom is energetically favorable for occupying the octahedral interstitial site. N atom is easily bonded at vacancy, and the trapping energy of N trapped by vacancy is 2.71 eV, in good agreement with the experimental result. Further, we predict vacancy concentration in the form of N 1 V complex in Mo, which notably increases due to the presence of N, despite the concentration of interstitial N is still higher than that of N 1 V complexes. The results demonstrate the key role of vacancy in N trapping in Mo.
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