Point defects and stacking faults in TiSi

M. Iannuzzi, P. Raiteri, M. Celino, L. Miglio

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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.
Original languageEnglish
Pages (from-to)9535 - 9553
Number of pages19
JournalJournal of Physics Condensed Matter
Issue number41
Publication statusPublished - 21 Oct 2002


All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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