A tight-binding atomistic approach for point defects and surfaces applied to the o-Al 13 Co 4 quasicrystalline approximant
Résumé
A tight-binding atomistic approach for point defects and surfaces applied to the o-Al 13 Co 4 quasicrystalline approximant O. Bindech, C. Goyhenex, É. Gaudry • A tight-binding N-body potential for Al-Co interactions is implemented. • We model the o-Al 13 Co 4 quasicrystalline approximant in the presence of atomic vacancies and surfaces. • The importance of stress relaxation in vacancies formation in bulk o-Al 13 Co 4 is highlighted thanks to an atomic stress mapping. • A good agreement between DFT and semi-empirical calculations is obtained for surface structures and relative surface energies.
Domaines
Physique [physics]
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