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) Local densities of states of the Al atoms which are the nearest to P atoms in (a) clean NiAl GB and NiAl GBs, for (b) S4 and (c) I8 cases. For comparison, the local density of states of Al atom in the clean NiAl GB, is also shown in this figure, in which the Fermi energies are all set to be zero.