First-Principles Study of Atomic Diffusion by Vacancy Defect of the L12-Al3M (M = Sc, Zr, Er, Y) Phase
Shuai Liu,
Binbin Liao,
Baohua Nie
et al.
Abstract:Atomic diffusion by the vacancy defect of L12-Al3M (M = Sc, Zr, Er, Y) was investigated based on a first-principles calculation. The point defect formation energies were firstly evaluated. Then, the migration energy for different diffusion paths was obtained by the climbing-image nudged elastic band (CI-NEB) method. The results showed that Al atomic and M atomic diffusions through nearest-neighbor jump (NNJ) mediated by Al vacancy (VAl) were, respectively, the preferred diffusion paths in Al3M phases under bot… Show more
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