Stable M2AlC(0001) surfaces (M = Ti, V and Cr) by first-principles investigation
We investigated the stable (0001) surfaces of M2A1C (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 (000 1) surfaces demonstrated better stability than the C-and M(AI)-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)-tcrminatcd surfaces were analyzed.
Jiemin Wang Jingyang Wang Yanchun Zhou
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of
国际会议
广州
英文
1320-1330
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）