A tight-binding atomistic approach for point defects and surfaces applied to the o-Al 13 Co 4 quasicrystalline approximant

Oussama Bindech (1) , Christine Goyhenex (1) , Émilie Gaudry (2)

1 IPCMS - Institut de Physique et Chimie des Matériaux de Strasbourg
2 IJL - Institut Jean Lamour

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.

Mots clés: N-body potential; DFT; aluminum; cobalt; quasicrystalline approximant; point defects; surface

Domaines: Physique [physics]

Oussama Bindech, Christine Goyhenex, Émilie Gaudry. A tight-binding atomistic approach for point defects and surfaces applied to the o-Al 13 Co 4 quasicrystalline approximant. Computational Materials Science, 2021, 200, pp.110826. ⟨10.1016/j.commatsci.2021.110826⟩. ⟨hal-03454409v2⟩