We have characterized by total-energy calculations and molecular-dynamics simulations the two crystalline phases (C54 and C49) of TiSi2 in a wide range of temperatures. We have also produced and analyzed the amorphous anti 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.
Iannuzzi, M., Miglio, L., Celino, M. (2000). Structural and thermoelastic properties of crystalline and amorphous TiSi2 phases by tight-binding molecular dynamics. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 61(21), 14405-14413 [10.1103/PhysRevB.61.14405].
Structural and thermoelastic properties of crystalline and amorphous TiSi2 phases by tight-binding molecular dynamics
Miglio, L;
2000
Abstract
We have characterized by total-energy calculations and molecular-dynamics simulations the two crystalline phases (C54 and C49) of TiSi2 in a wide range of temperatures. We have also produced and analyzed the amorphous anti 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.