- PII
- 10.31857/S0207401X23070051-1
- DOI
- 10.31857/S0207401X23070051
- Publication type
- Status
- Published
- Authors
- Volume/ Edition
- Volume 42 / Issue number 7
- Pages
- 78-85
- Abstract
- The total energies of a number of Ti–Si intermetallic phases are calculated by the projector augmented-wave method. It is shown that the formation enthalpies of Ti5Si3 and TiSi are almost equal. The peculiarities of the density of electronic states of the considered titanium silicides and its evolution with increasing silicon content are discussed. The formation energies of doped titanium silicides Ti5Si3 and TiSi are calculated depending on the position of the impurity on different sublattices. It is established that the elements of the 3d-period prefer to replace titanium in Ti5Si3, while the elements of the second half of the 3d‑period substitute silicon in TiSi. The effect of impurities on the relative stability of compounds is studied. It is shown that almost all the considered elements except Cu, Zn, Al, and Ga increase the stability of the Ti5Si3 phase with respect to TiSi. The obtained results agree with the available experimental data.
- Keywords
- силициды титана фазовая стабильность электронная структура теория функционала плотности.
- Date of publication
- 15.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 3
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