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