First-principles calculations of atomistic behaviors in Ni/Al (001) and Al/Ni (001) system

Using first-principles calculations, atomistic behaviors such as surface diffusion and incorporation at the junction interface of Ni and At multilayers were investigated. Both Ni adatoms on the At (001) surface and At adatoms on the Ni (001) surface favored a hollow site as their adsorption site. The adsorption energies were 7.00 eV for the Ni/Al (001) and 5.52 eV for the Al/Ni (001) system. Surface diffusion after the hollow site adsorption required 1.98eV and 0.76eV for both systems, respectively. The energy barrier for the incorporation of Ni adatoms into the substitutional site of the At substrate was calculated to be very low, 0.29 eV, and an energy gain of 0.18 eV was obtained after the incorporation. In contrast, for the Al/Ni (001) system, the energy barrier for the incorporation was 0.82eV, and the total energy of 0.07eV increased after the process.