Effect of P impurity on NiAlΣ5 grain boundary from first-principles study
Hu Xue-Lan1, †, Zhao Ruo-Xi1, Luo Yang1, Song Qing-Gong2
       

(color online) (a) Supercell of NiAl Σ5 (310)/[001] GB, (b) upward view of the above supercell. The numbers 1, 3, and 5 represent the Ni atoms substituted by a P atom, and the numbers 2, 4, and 6 denote the Al atoms replaced by a P atom, while numbers 7 to 9 are the interstitial sites occupied by a P atom.