First-principles study of solute diffusion in Ni<sub>3</sub>Al

First-principles study of solute diffusion in Ni₃Al

Liu Shaohua¹, Li Zi², Wang Chongyu^{3, †}

(color online) Atomic configuration for ordered L1₂ Ni₃Al, with possible directions of the vacancy jumps and possible types of point defects. Ni atoms occupy the face-centered sites and Al atoms locate at the corner position. The arrows show nearest-neighbor (NN) and next-nearest-neighbor (NNN) vacancy jumps.