Diffusion and growth of nickel, iron and magnesium adatoms on the aluminum truncated octahedron: A molecular dynamics simulation

摘要: Abstract The structure of nickel (Ni), iron (Fe), and magnesium (Mg) adatoms on the aluminum (Al) truncated octahedron is studied using molecular dynamics analytic embedded atom method. First, energy barriers several typical diffusion processes Ni, Fe, Mg Al octahedral cluster were calculated nudged elastic band found to be related surface atomic radius adatom substrate atom. result shows that incorporation Ni Fe atoms into core easily occurs, should segregate at cluster. Thus, growth with 1289 was simulated temperatures. In Ni–Al Fe–Al cases, core-shell not obtained. For Mg–Al system, a good shell lower temperatures, an almost perfect more shells emerged increase in temperature.