Abstract
The self-diffusion process in B2 type intermetallic compound AlCo has been investigated by the first-principles calculations within the frame work of density functional theory (DFT). The obtained mono-vacancy formation, migration and activation energies for four self-diffusion mechanisms, the next-nearest-neighbor (NNN) jump, [110] six-jump cycle (6JC), straight [100] 6JC and bent [100] 6JC diffusion show that the NNN jump mechanism of Co vacancy requires the lowest activation energy (Q = 6.835 eV) in these diffusion mechanisms, which indicates that it is the main way of self-diffusion in AlCo. The electronic structure including the electron density difference on (-1 1 0) plane as well as atomic Mulliken populations were calculated, and the change of bonding behavior during the [110] 6JC process was discussed in detail. Finally, the self-diffusion coefficients of NNN jump and 6JC mechanisms for AlCo were also studied via the first-principles calculations and semi-empirical predictions, which indicates that the self-diffusion coefficients for NNN jump of Co vacancy show the highest value than the others.
Original language | English |
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Article number | 1341034 |
Journal | Modern Physics Letters B |
Volume | 27 |
Issue number | 19 |
DOIs | |
State | Published - 30 Jul 2013 |
Externally published | Yes |
Keywords
- Self-diffusion
- electronic structure
- first-principles
- intermetallic compound AlCo