STRUCTURAL STABILITY OF NITI2 INTERMETALLIC COMPOUNDS

For each of the compounds MnTi2, FeTi2, CoTi2, NiTi2, PdTi2, PtTi2 and CuTi2, the differences between the total energies of the compounds in the MoPt2-, MoSi2- and NiTi2-type crystal structures are calculated. Trends of structural energy differences are analysed by performing 'fr ozen-potential' energy difference calculations and site-projected-ener gy analysis. Our analysis reveals that the Ti sites with icosahedral s ymmetry determine the structural stability in transition metal (TM)-Ti 2 compounds. A connection with the stability of quasicrystal models is established.