Energetics of carbon and nitrogen impurities and their interactions with vacancy in vanadium

Hua Juan^{1, 2}, Liu Yue-Lin², Li Heng-Shuai^{1, 3}, Zhao Ming-Wen¹, Liu Xiang-Dong^{1, †,}

Three possible positions for an impurity atom in vanadium: (a) tetrahedral site (T-site), (b) octahedral site (O-site), and (c) substitution site (S-site). Small (gray) and large (red) balls represent impurity atom (C or N) and vanadium atom, respectively.