First-principles studies of effects of interstitial boron and carbon on the structural, elastic, and electronic properties of Ni solution and Ni<sub>3</sub>Al intermetallics

First-principles studies of effects of interstitial boron and carbon on the structural, elastic, and electronic properties of Ni solution and Ni₃Al intermetallics

Huang Meng-Li, Wang Chong-Yu^†,

Supercell models of Ni₃Al when interstitial atoms occupy (a) interstice 1, and (b) interstice 2. The blue, pink, and green spheres represent atoms of Ni, Al, and interstitial element X (X = B, C), respectively.