Tight binding molecular dynamics is used to predict the structure and the total energy of the most relevant intrinsic point defects in C54 and C49 TiSi2. The comparison between the relative formation energies of point defects of the two phases in contact with a Si substrate suggests that the metastable C49 form has a higher concentration of point defects. In particular, we point out that Si vacancies and (010) stacking faults should be quite common in the C49 structure. This issue could be important in explaining the kinetic advantage of the latter phase in film growth by solid state reaction

Iannuzzi, M., Raiteri, P., Celino, M., & Miglio, L. (2002). Point defects and stacking faults in TiSi2 phases by tight binding molecular dynamics. JOURNAL OF PHYSICS. CONDENSED MATTER, 14(41), 9535-9553 [10.1088/0953-8984/14/41/310].

Point defects and stacking faults in TiSi2 phases by tight binding molecular dynamics

RAITERI, PAOLO;MIGLIO, LEONIDA
2002

Abstract

Tight binding molecular dynamics is used to predict the structure and the total energy of the most relevant intrinsic point defects in C54 and C49 TiSi2. The comparison between the relative formation energies of point defects of the two phases in contact with a Si substrate suggests that the metastable C49 form has a higher concentration of point defects. In particular, we point out that Si vacancies and (010) stacking faults should be quite common in the C49 structure. This issue could be important in explaining the kinetic advantage of the latter phase in film growth by solid state reaction
Si
Articolo in rivista - Articolo scientifico
Scientifica
defects
English
Iannuzzi, M., Raiteri, P., Celino, M., & Miglio, L. (2002). Point defects and stacking faults in TiSi2 phases by tight binding molecular dynamics. JOURNAL OF PHYSICS. CONDENSED MATTER, 14(41), 9535-9553 [10.1088/0953-8984/14/41/310].
Iannuzzi, M; Raiteri, P; Celino, M; Miglio, L
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/8763
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