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First-Principles Study of Atomic Diffusion by Vacancy Defect of the L12-Al3M (M = Sc, Zr, Er, Y) Phase
- Source :
- Molecules, Vol 28, Iss 18, p 6727 (2023)
- Publication Year :
- 2023
- Publisher :
- MDPI AG, 2023.
-
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 both Al-rich and M-rich conditions. The other mechanisms, such as six-jump cycle (6JC) and next-nearest-neighbor jump (NNNJ), were energetically inhibited. The order of activation barriers for NNJ(Al-VAl) was Al3Zr < Al3Y < Al3Er < Al3Sc. The Al3Sc phase had high stability with a high self-diffusion activation barrier, while the Al3Zr and Al3Y phases were relatively unstable with a low self-diffusion activation energy. Moreover, the atomic-diffusion behavior between the core and shell layers of L12-Al3M was also further investigated. Zr atoms were prone to diffusion into the Al3Y core layer, resulting in no stable core-shelled Al3(Y,Zr), which well agreed with experimental observation.
Details
- Language :
- English
- ISSN :
- 14203049
- Volume :
- 28
- Issue :
- 18
- Database :
- Directory of Open Access Journals
- Journal :
- Molecules
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.792921368aa417d8d32cfb183335b48
- Document Type :
- article
- Full Text :
- https://doi.org/10.3390/molecules28186727