[P] P36~P59 Microstructures

[P46] First-principles study of surface terminations of a Pd-free orthorhombic Al₁₃Fe₄ model

○Evan Puê-io'k Lâu^1,2, Naoki Fujioka², Satoshi Kameoka³, Kazuki Nozawa² (1. National Taiwan Univ., 2. Kagoshima Univ., 3. IMRAM Tohoku Univ.)

Keywords:

Quasicrystal,First-principles calculation,Al13Fe4,Catalytic behavior,Density functional theory (DFT),Surface termination,Simulated cleavage

First-principles simulated-cleavage calculations were performed for a Pd-free orthorhombic Al13Fe4 model. Cleavage within puckered layers produced complementary incomplete puckered surface terminations with and without Al glue atoms. Their relative stability will be compared.