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.
Articolo in rivista - Articolo scientifico
TiSi2
English
2000
61
21
14405
14413
none
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].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/44142
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