Journal of Physics-Condensed Matter
We investigated the stable (0001) surfaces of M(2)AlC (M = Ti, V and Cr) using the first-principles plane-wave pseudopotential total energy method. Four possible (0001) terminations were considered by breaking the M-Al and M-C bonds. The corresponding surface energies were calculated and compared. The Al-and M(C)-terminated (0001) surfaces demonstrated better stability than the C- and M(Al)-terminated surfaces by their much lower surface energies. In addition, the stability of surfaces was predicted under various chemical environments as a function of chemical potentials. We further investigated the character of surface relaxations. The electronic structures of the stable Al- and M(C)-terminated surfaces were analyzed.
关键词:
ab-initio calculations;ti3sic2 thin-films;electronic-structure;elastic stiffness;al;deposition;cr2alc;simulation;adhesion;solids
