Structural and thermoelastic properties of crystalline and amorphous TiSi2 phases by tight-binding molecular dynamics

We have characterized by total-energy calculations and molecular-dynamics simulations the two crystalline phases ~ C54 and C49 ! of TiSi 2 in a wide range of temperatures. We have also produced and analyzed the amorphous and the liquid phases. Structural and thermoelastic properties are calculated and reported for all the phases. The molecular-dynamics simulations are based on an original set of parameters for the interatomic potential in the framework of the tight-binding approach. The intrinsic difference between the C54 and C49 phases is addressed and discussed by looking at the structural and the electronic properties