First-principles study of Mn adsorption on Al4C3(0Â 0Â 0Â 1) surface

- We study Mn adsorption on Al-terminated and C-terminated Al4C3(0 0 0 1) with a DFT-PBE.
- The structure of Mn adsorption on C-terminated Al4C3(0 0 0 1) surface is more stable than that on Al-terminated surface.
- Al4C3(0 0 0 1) surfaces have seriously been reconstructed after Mn adsorption.
- High Mn content has negative influence on the heterogeneous nucleation of Al4C3 particles for α-Mg grains.