2002
DOI: 10.1088/0953-8984/14/41/310
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Point defects and stacking faults in TiSi2phases by tight binding molecular dynamics

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 explain… Show more

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Cited by 11 publications
(2 citation statements)
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“…Since the TiSi 2 phase grows by the diffusion of Si, it is evident that vacancies are present mainly on the Si sublattice with a negligible concentration of vacancies on Ti sublattice. This conclusion agrees with recent computations of the defect formation energies in TiSi 2 by tight binding molecular dynamics [33].…”
Section: Summary Of Interdiffusion Studies In Group Ivb Metal -Silico...supporting
confidence: 93%
“…Since the TiSi 2 phase grows by the diffusion of Si, it is evident that vacancies are present mainly on the Si sublattice with a negligible concentration of vacancies on Ti sublattice. This conclusion agrees with recent computations of the defect formation energies in TiSi 2 by tight binding molecular dynamics [33].…”
Section: Summary Of Interdiffusion Studies In Group Ivb Metal -Silico...supporting
confidence: 93%
“…In addition to a lot of experimental research works, TiSi 2 and CoSi 2 have also been extensively studied from the theoretical views [8][9][10][11]. Walter et al have performed the linear-muffin-tin-orbital (LMTO) method to investigate the electronic structure of NiSi 2 and CoSi 2 in both the fluorite and the hypothetical adamantane structure.…”
Section: Introductionmentioning
confidence: 99%