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First-principles investigation of point defect and atomic diffusion in Al 2 Ca
- Source :
- Journal of Physics and Chemistry of Solids. 103:6-12
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- Point defects and atomic diffusion in Al2Ca have been studied from first-principles calculations within density functional framework. After formation energy and relative stability of point defects are investigated, several predominant diffusion processes in Al2Ca are studied, including sublattice one-step mechanism, 3-jump vacancy cycles and antistructure sublattice mechanism. The associated energy profiles are calculated with climbing image nudged elastic band (CI-NEB) method, then the saddle points and activation barriers during atomic diffusion are further determined. The resulted activation barriers show that both Al and Ca can diffuse mainly mediated by neighbor vacancy on their own sublattice. 3-jump cycle mechanism mediated by VCa may make some contribution to the overall Al diffusion. And antistructure (AS) sublattice mechanism can also play an important role in Ca atomic diffusion owing to the moderate activation barrier.
- Subjects :
- 010302 applied physics
Condensed matter physics
Activation barrier
Chemistry
02 engineering and technology
General Chemistry
021001 nanoscience & nanotechnology
Condensed Matter Physics
01 natural sciences
Crystallographic defect
Relative stability
Atomic diffusion
Crystallography
Vacancy defect
Saddle point
0103 physical sciences
General Materials Science
Point (geometry)
Diffusion (business)
0210 nano-technology
Subjects
Details
- ISSN :
- 00223697
- Volume :
- 103
- Database :
- OpenAIRE
- Journal :
- Journal of Physics and Chemistry of Solids
- Accession number :
- edsair.doi...........0a4094d528d0167b07fa319bcfc93cb7