Abstract
The diffusion of interstitial oxygen (O) in fcc aluminum (Al) has been studied using first-principles and the diffusion coefficient has been calculated. Whereas interstitial atoms in fcc systems are typically found to hop directly between interstitial centres, the diffusion pathway for interstitial O in fcc Al was calculated to have a curved minimum energy pathway with an energy barrier of 0.95 eV. The barrier was found to be off-centre of a neighboring octahedral site. Also unlike the majority of fcc metals, O prefers to sit in the tetrahedral interstitial site as opposed to the octahedral site. The calculated O diffusion coefficient is on the same order of magnitude of the diffusion coefficient of O in other fcc metals. The preferred interstitial site, diffusion pathway and vacancy binding energy were found to be related to the bond length of O with neighboring Al atoms.
Original language | English (US) |
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Pages (from-to) | 47-54 |
Number of pages | 8 |
Journal | Computational Materials Science |
Volume | 140 |
DOIs | |
State | Published - Dec 2017 |
All Science Journal Classification (ASJC) codes
- General Computer Science
- General Chemistry
- General Materials Science
- Mechanics of Materials
- General Physics and Astronomy
- Computational Mathematics