Molecular dynamics characterization of crystalline and amorphous TiSi2 phases

Molecular dynamics simulations by a tight binding potential provide new interesting information on the ground state properties of the TiSi2 phases. In particular, we have compared some structural, elastic, thermodynamic and electronic properties of the C49, the C54 and the amorphous phases. It turns out that the C49 structure is much softer than the C54, also displaying a melting temperature some 300-400 K below the one for the C54, in agreement to very recent experimental results. The amorphous phase is energetically and structurally more akin to the C49 than to the C54 phase. On the basis of these results we suggest the higher formation kinetics of the former to be related to an intrinsic advantage in the growth stage. (C) 2000 Elsevier Science B.V. All rights reserved.