Based on previous analysis, it can be found that the intercalated Si atomic plane, as well as the nanolaminated crystal structure, contributes to the mechanisms of disorders in [Ti.sub.3][Si[C.sub.2] by two aspects: firstly, to provide a possible process of Si Frenkel pair to accommodate disorder with very low formation energy and, secondly, to present a possible mechanism of TiSi + SiTi antisite pair with low formation energy.
As discussed above, the weakly bonded Si atomic plane provides two kinds of additional disorder mechanisms: Si Frenkel pair and SiTi-related antisite pair.
The reported disorder mechanisms with low formation energies are the [Ti.sub.Si] + [Si.sub.Ti] antisite pair, Si Frenkel pair, and C Frenkel pair.
From the calculated point defect formation energies, the formation energies of Frenkel pairs and the antisite pairs in [Ti.sub.3][Si[C.sub.2] can be obtained accordingly.
Two formation energies of C Frenkel pairs correspond to the [C.sub.i] in [Ti.sub.3[C.sub.2] and Si[T.sub.2] units.
The lowest formation energies of C and Si Frenkel pairs are 6.73 eV and 13.46 eV, respectively.