Abstract
First-principle calculation based on the density functional theory was adopted to investigate the adsorption energy, stability, electronic structure and bonding of Mn atom adsorption on Al-terminated and C-terminated Al4C3(0001) surface under 0.25ML and 0.5ML. Results show that the structure of Mn adsorption on C-terminated Al4C3(0001) surface is more stable than that on Al-terminated surface according to the formation energy calculation. For Mn adsorption on Al-terminated surface, Mn is more favorable to reside at the site H1 comparing with other sites. As well, for Mn adsorption on C-terminated surface, the structure of Mn adsorption at site H′1 is the most stable one. By analyzing the electronic structure and bonding, it is found that the mixed metallic/covalent bonds are formed between Mn atoms and Al-terminated surface, while the covalent bonds are formed between Mn atoms and C-terminated surface. According to the interlayer spacing calculation, Al4C3(0001) surfaces are reconstructed after Mn adsorption, which in turn affect the following stacking of Mg atoms on Al4C3(0001) surface. The above analysis provided effective theoretical support to the experimental phenomenon that high Mn content has negative influence on the heterogeneous nucleation of Al4C3 particles for α-Mg grains.
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